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

C37H41F3N4O4S — CID 118894881

About 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)-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 118894881) has the molecular formula C37H41F3N4O4S and a molecular weight of 694.82 g/mol. Its IUPAC name is 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 Name: 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: 118894881
• Molecular Formula: C37H41F3N4O4S
• Molecular Weight: 694.82 g/mol
• Exact Mass: 694.28
• IUPAC Name: 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
• SMILES: 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
• InChI: InChI=1S/C37H41F3N4O4S/c1-2-22-3-7-24(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/h5-6,9-10,13,15-16,18-19,22,24-25,29-30H,2-4,7-8,11-12,14,17,20-21H2,1H3,(H,43,45)(H,47,48)/t22?,24?,25?,30-/m0/s1
• InChIKey: LIHLEOMNJXLMAB-NEWNBXQBSA-N
• XLogP: 7.51
• TPSA: 112.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.82
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 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)-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) is 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)-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)-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)s5)C(=O)N5CC(C(=O)O)C5)cc4)nc3)CC2)CC1.

What is the InChIKey of 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 LIHLEOMNJXLMAB-NEWNBXQBSA-N. The full InChI is InChI=1S/C37H41F3N4O4S/c1-2-22-3-7-24(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/h5-6,9-10,13,15-16,18-19,22,24-25,29-30H,2-4,7-8,11-12,14,17,20-21H2,1H3,(H,43,45)(H,47,48)/t22?,24?,25?,30-/m0/s1.

What are the key properties of 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)-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 694.82 g/mol, XLogP of 7.51, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 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 118894881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).