1-[(2S)-2-benzamido-3-[4-[5-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid;1-[(2S)-3-[4-[5-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]-2-[[4-(trifluoromethyl)benzoyl]amino]propanoyl]azetidine-3-carboxylic acid;1-[(2S)-3-[4-[5-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]-2-[[5-(trifluoromethyl)thiophene-2-carbonyl]amino]propanoyl]azetidine-3-carboxylic acid

C114H128F6N12O12S — CID 159463522

IUPAC1-[(2S)-2-benzamido-3-[4-[5-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid;1-[(2S)-3-[4-[5-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]-2-[[4-(trifluoromethyl)benzoyl]amino]propanoyl]azetidine-3-carboxylic acid;1-[(2S)-3-[4-[5-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]-2-[[5-(trifluoromethyl)thiophene-2-carbonyl]amino]propanoyl]azetidine-3-carboxylic acid
SMILESCCC1CCC(C2CC=C(c3cnc(-c4ccc(C[C@H](NC(=O)c5ccc(C(F)(F)F)cc5)C(=O)N5CC(C(=O)O)C5)cc4)nc3)CC2)CC1.CCC1CCC(C2CC=C(c3cnc(-c4ccc(C[C@H](NC(=O)c5ccc(C(F)(F)F)s5)C(=O)N5CC(C(=O)O)C5)cc4)nc3)CC2)CC1.CCC1CCC(C2CC=C(c3cnc(-c4ccc(C[C@H](NC(=O)c5ccccc5)C(=O)N5CC(C(=O)O)C5)cc4)nc3)CC2)CC1
InChIInChI=1S/C39H43F3N4O4.C38H44N4O4.C37H41F3N4O4S/c1-2-24-3-7-26(8-4-24)27-11-13-28(14-12-27)31-20-43-35(44-21-31)29-9-5-25(6-10-29)19-34(37(48)46-22-32(23-46)38(49)50)45-36(47)30-15-17-33(18-16-30)39(40,41)42;1-2-25-8-12-27(13-9-25)28-16-18-29(19-17-28)32-21-39-35(40-22-32)30-14-10-26(11-15-30)20-34(37(44)42-23-33(24-42)38(45)46)41-36(43)31-6-4-3-5-7-31;1-2-22-3-7-24(8-4-22)25-11-13-26(14-12-25)28-18-41-33(42-19-28)27-9-5-23(6-10-27)17-30(35(46)44-20-29(21-44)36(47)48)43-34(45)31-15-16-32(49-31)37(38,39)40/h5-6,9-10,13,15-18,20-21,24,26-27,32,34H,2-4,7-8,11-12,14,19,22-23H2,1H3,(H,45,47)(H,49,50);3-7,10-11,14-15,18,21-22,25,27-28,33-34H,2,8-9,12-13,16-17,19-20,23-24H2,1H3,(H,41,43)(H,45,46);5-6,9-10,13,15-16,18-19,22,24-25,29-30H,2-4,7-8,11-12,14,17,20-21H2,1H3,(H,43,45)(H,47,48)/t24?,26?,27?,34-;25?,27?,28?,34-;22?,24?,25?,30-/m000/s1
InChIKeyLUWQFOHCBKHVEH-YNIGESSASA-N
MW2004.40 g/mol
LogP21.38
Rot. Bonds30

About 1-[(2S)-2-benzamido-3-[4-[5-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid;1-[(2S)-3-[4-[5-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]-2-[[4-(trifluoromethyl)benzoyl]amino]propanoyl]azetidine-3-carboxylic acid;1-[(2S)-3-[4-[5-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]-2-[[5-(trifluoromethyl)thiophene-2-carbonyl]amino]propanoyl]azetidine-3-carboxylic acid

1-[(2S)-2-benzamido-3-[4-[5-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid;1-[(2S)-3-[4-[5-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]-2-[[4-(trifluoromethyl)benzoyl]amino]propanoyl]azetidine-3-carboxylic acid;1-[(2S)-3-[4-[5-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]-2-[[5-(trifluoromethyl)thiophene-2-carbonyl]amino]propanoyl]azetidine-3-carboxylic acid (PubChem CID 159463522) has the molecular formula C114H128F6N12O12S and a molecular weight of 2004.40 g/mol. Its IUPAC name is 1-[(2S)-2-benzamido-3-[4-[5-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid;1-[(2S)-3-[4-[5-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]-2-[[4-(trifluoromethyl)benzoyl]amino]propanoyl]azetidine-3-carboxylic acid;1-[(2S)-3-[4-[5-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]-2-[[5-(trifluoromethyl)thiophene-2-carbonyl]amino]propanoyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2S)-2-benzamido-3-[4-[5-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid;1-[(2S)-3-[4-[5-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]-2-[[4-(trifluoromethyl)benzoyl]amino]propanoyl]azetidine-3-carboxylic acid;1-[(2S)-3-[4-[5-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]-2-[[5-(trifluoromethyl)thiophene-2-carbonyl]amino]propanoyl]azetidine-3-carboxylic acid
PubChem CID159463522
Molecular FormulaC114H128F6N12O12S
Molecular Weight2004.40 g/mol
Exact Mass2002.94
IUPAC Name1-[(2S)-2-benzamido-3-[4-[5-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid;1-[(2S)-3-[4-[5-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]-2-[[4-(trifluoromethyl)benzoyl]amino]propanoyl]azetidine-3-carboxylic acid;1-[(2S)-3-[4-[5-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]-2-[[5-(trifluoromethyl)thiophene-2-carbonyl]amino]propanoyl]azetidine-3-carboxylic acid
SMILESCCC1CCC(C2CC=C(c3cnc(-c4ccc(C[C@H](NC(=O)c5ccc(C(F)(F)F)cc5)C(=O)N5CC(C(=O)O)C5)cc4)nc3)CC2)CC1.CCC1CCC(C2CC=C(c3cnc(-c4ccc(C[C@H](NC(=O)c5ccc(C(F)(F)F)s5)C(=O)N5CC(C(=O)O)C5)cc4)nc3)CC2)CC1.CCC1CCC(C2CC=C(c3cnc(-c4ccc(C[C@H](NC(=O)c5ccccc5)C(=O)N5CC(C(=O)O)C5)cc4)nc3)CC2)CC1
InChIInChI=1S/C39H43F3N4O4.C38H44N4O4.C37H41F3N4O4S/c1-2-24-3-7-26(8-4-24)27-11-13-28(14-12-27)31-20-43-35(44-21-31)29-9-5-25(6-10-29)19-34(37(48)46-22-32(23-46)38(49)50)45-36(47)30-15-17-33(18-16-30)39(40,41)42;1-2-25-8-12-27(13-9-25)28-16-18-29(19-17-28)32-21-39-35(40-22-32)30-14-10-26(11-15-30)20-34(37(44)42-23-33(24-42)38(45)46)41-36(43)31-6-4-3-5-7-31;1-2-22-3-7-24(8-4-22)25-11-13-26(14-12-25)28-18-41-33(42-19-28)27-9-5-23(6-10-27)17-30(35(46)44-20-29(21-44)36(47)48)43-34(45)31-15-16-32(49-31)37(38,39)40/h5-6,9-10,13,15-18,20-21,24,26-27,32,34H,2-4,7-8,11-12,14,19,22-23H2,1H3,(H,45,47)(H,49,50);3-7,10-11,14-15,18,21-22,25,27-28,33-34H,2,8-9,12-13,16-17,19-20,23-24H2,1H3,(H,41,43)(H,45,46);5-6,9-10,13,15-16,18-19,22,24-25,29-30H,2-4,7-8,11-12,14,17,20-21H2,1H3,(H,43,45)(H,47,48)/t24?,26?,27?,34-;25?,27?,28?,34-;22?,24?,25?,30-/m000/s1
InChIKeyLUWQFOHCBKHVEH-YNIGESSASA-N
XLogP21.38
TPSA337.47 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds30
Heavy Atoms145
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002004.40
LogP ≤ 521.38
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Analyze 1-[(2S)-2-benzamido-3-[4-[5-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid;1-[(2S)-3-[4-[5-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]-2-[[4-(trifluoromethyl)benzoyl]amino]propanoyl]azetidine-3-carboxylic acid;1-[(2S)-3-[4-[5-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]-2-[[5-(trifluoromethyl)thiophene-2-carbonyl]amino]propanoyl]azetidine-3-carboxylic acid with MolForge

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Related Compounds

1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid
CID 117749046
(2R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid
CID 117749248
1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid
CID 118894836
(2R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid
CID 118894860
1-[(2S)-3-[4-[5-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]-2-[[5-(trifluoromethyl)thiophene-2-carbonyl]amino]propanoyl]azetidine-3-carboxylic acid
CID 118894881
1-[(2S)-3-[4-[5-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]-2-[[4-(trifluoromethyl)benzoyl]amino]propanoyl]azetidine-3-carboxylic acid
CID 118894882
(S)-1-(2-(5-(tert-butyl)thiophene-2-carboxamido)-3-(4-(5-(4'-butyl-3-fluoro-[1,1'-biphenyl]-4-yl)pyrimidin-2-yl)phenyl)propanoyl)azetidine-3-carboxylic acid
CID 121398978
1-[3-[4-[5-[4-(4-Butylphenyl)-2-fluorophenyl]pyrimidin-2-yl]phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylic acid
CID 121399007
tert-butyl (S)-1-(2-(5-(tert-butyl)thiophene-2-carboxamido)-3-(4-(5-(4'-butyl-3-fluoro-[1,1'-biphenyl]-4-yl) pyrimidin-2-yl)phenyl)propanoyl)azetidine-3-carboxylate
CID 121406533
1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[2-fluoro-4-(4-fluoro-2-methylphenyl)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid
CID 121406546
1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[2-fluoro-4-(4-methylphenyl)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid
CID 121406552
1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(4-cyclopropylphenyl)-2-fluorophenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid
CID 121406553

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-benzamido-3-[4-[5-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid;1-[(2S)-3-[4-[5-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]-2-[[4-(trifluoromethyl)benzoyl]amino]propanoyl]azetidine-3-carboxylic acid;1-[(2S)-3-[4-[5-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]-2-[[5-(trifluoromethyl)thiophene-2-carbonyl]amino]propanoyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[(2S)-2-benzamido-3-[4-[5-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid;1-[(2S)-3-[4-[5-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]-2-[[4-(trifluoromethyl)benzoyl]amino]propanoyl]azetidine-3-carboxylic acid;1-[(2S)-3-[4-[5-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]-2-[[5-(trifluoromethyl)thiophene-2-carbonyl]amino]propanoyl]azetidine-3-carboxylic acid (CID 159463522) is 1-[(2S)-2-benzamido-3-[4-[5-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid;1-[(2S)-3-[4-[5-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]-2-[[4-(trifluoromethyl)benzoyl]amino]propanoyl]azetidine-3-carboxylic acid;1-[(2S)-3-[4-[5-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]-2-[[5-(trifluoromethyl)thiophene-2-carbonyl]amino]propanoyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[(2S)-2-benzamido-3-[4-[5-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid;1-[(2S)-3-[4-[5-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]-2-[[4-(trifluoromethyl)benzoyl]amino]propanoyl]azetidine-3-carboxylic acid;1-[(2S)-3-[4-[5-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]-2-[[5-(trifluoromethyl)thiophene-2-carbonyl]amino]propanoyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[(2S)-2-benzamido-3-[4-[5-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid;1-[(2S)-3-[4-[5-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]-2-[[4-(trifluoromethyl)benzoyl]amino]propanoyl]azetidine-3-carboxylic acid;1-[(2S)-3-[4-[5-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]-2-[[5-(trifluoromethyl)thiophene-2-carbonyl]amino]propanoyl]azetidine-3-carboxylic acid is CCC1CCC(C2CC=C(c3cnc(-c4ccc(C[C@H](NC(=O)c5ccc(C(F)(F)F)cc5)C(=O)N5CC(C(=O)O)C5)cc4)nc3)CC2)CC1.CCC1CCC(C2CC=C(c3cnc(-c4ccc(C[C@H](NC(=O)c5ccc(C(F)(F)F)s5)C(=O)N5CC(C(=O)O)C5)cc4)nc3)CC2)CC1.CCC1CCC(C2CC=C(c3cnc(-c4ccc(C[C@H](NC(=O)c5ccccc5)C(=O)N5CC(C(=O)O)C5)cc4)nc3)CC2)CC1.
What is the InChIKey of 1-[(2S)-2-benzamido-3-[4-[5-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid;1-[(2S)-3-[4-[5-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]-2-[[4-(trifluoromethyl)benzoyl]amino]propanoyl]azetidine-3-carboxylic acid;1-[(2S)-3-[4-[5-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]-2-[[5-(trifluoromethyl)thiophene-2-carbonyl]amino]propanoyl]azetidine-3-carboxylic acid?
The InChIKey is LUWQFOHCBKHVEH-YNIGESSASA-N. The full InChI is InChI=1S/C39H43F3N4O4.C38H44N4O4.C37H41F3N4O4S/c1-2-24-3-7-26(8-4-24)27-11-13-28(14-12-27)31-20-43-35(44-21-31)29-9-5-25(6-10-29)19-34(37(48)46-22-32(23-46)38(49)50)45-36(47)30-15-17-33(18-16-30)39(40,41)42;1-2-25-8-12-27(13-9-25)28-16-18-29(19-17-28)32-21-39-35(40-22-32)30-14-10-26(11-15-30)20-34(37(44)42-23-33(24-42)38(45)46)41-36(43)31-6-4-3-5-7-31;1-2-22-3-7-24(8-4-22)25-11-13-26(14-12-25)28-18-41-33(42-19-28)27-9-5-23(6-10-27)17-30(35(46)44-20-29(21-44)36(47)48)43-34(45)31-15-16-32(49-31)37(38,39)40/h5-6,9-10,13,15-18,20-21,24,26-27,32,34H,2-4,7-8,11-12,14,19,22-23H2,1H3,(H,45,47)(H,49,50);3-7,10-11,14-15,18,21-22,25,27-28,33-34H,2,8-9,12-13,16-17,19-20,23-24H2,1H3,(H,41,43)(H,45,46);5-6,9-10,13,15-16,18-19,22,24-25,29-30H,2-4,7-8,11-12,14,17,20-21H2,1H3,(H,43,45)(H,47,48)/t24?,26?,27?,34-;25?,27?,28?,34-;22?,24?,25?,30-/m000/s1.
What are the key properties of 1-[(2S)-2-benzamido-3-[4-[5-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid;1-[(2S)-3-[4-[5-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]-2-[[4-(trifluoromethyl)benzoyl]amino]propanoyl]azetidine-3-carboxylic acid;1-[(2S)-3-[4-[5-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]-2-[[5-(trifluoromethyl)thiophene-2-carbonyl]amino]propanoyl]azetidine-3-carboxylic acid?
1-[(2S)-2-benzamido-3-[4-[5-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid;1-[(2S)-3-[4-[5-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]-2-[[4-(trifluoromethyl)benzoyl]amino]propanoyl]azetidine-3-carboxylic acid;1-[(2S)-3-[4-[5-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]-2-[[5-(trifluoromethyl)thiophene-2-carbonyl]amino]propanoyl]azetidine-3-carboxylic acid has a molecular weight of 2004.40 g/mol, XLogP of 21.38, 30 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-benzamido-3-[4-[5-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid;1-[(2S)-3-[4-[5-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]-2-[[4-(trifluoromethyl)benzoyl]amino]propanoyl]azetidine-3-carboxylic acid;1-[(2S)-3-[4-[5-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]-2-[[5-(trifluoromethyl)thiophene-2-carbonyl]amino]propanoyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 159463522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).