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

C39H43F3N4O4 — CID 118894882

IUPAC1-[(2S)-3-[4-[5-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]-2-[[4-(trifluoromethyl)benzoyl]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
InChIInChI=1S/C39H43F3N4O4/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/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)/t24?,26?,27?,34-/m0/s1
InChIKeyLIDMPJHWUXZTLT-ZEHNSHFQSA-N
MW688.79 g/mol
LogP7.45
Rot. Bonds10

About 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-[[4-(trifluoromethyl)benzoyl]amino]propanoyl]azetidine-3-carboxylic acid (PubChem CID 118894882) has the molecular formula C39H43F3N4O4 and a molecular weight of 688.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(2S)-3-[4-[5-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]-2-[[4-(trifluoromethyl)benzoyl]amino]propanoyl]azetidine-3-carboxylic acid
PubChem CID118894882
Molecular FormulaC39H43F3N4O4
Molecular Weight688.79 g/mol
Exact Mass688.32
IUPAC Name1-[(2S)-3-[4-[5-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]-2-[[4-(trifluoromethyl)benzoyl]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
InChIInChI=1S/C39H43F3N4O4/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/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)/t24?,26?,27?,34-/m0/s1
InChIKeyLIDMPJHWUXZTLT-ZEHNSHFQSA-N
XLogP7.45
TPSA112.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.79
LogP ≤ 57.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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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-[[4-(trifluoromethyl)benzoyl]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-[[4-(trifluoromethyl)benzoyl]amino]propanoyl]azetidine-3-carboxylic acid (CID 118894882) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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.
What is the InChIKey of 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?
The InChIKey is LIDMPJHWUXZTLT-ZEHNSHFQSA-N. The full InChI is InChI=1S/C39H43F3N4O4/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/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)/t24?,26?,27?,34-/m0/s1.
What are the key properties of 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-[[4-(trifluoromethyl)benzoyl]amino]propanoyl]azetidine-3-carboxylic acid has a molecular weight of 688.79 g/mol, XLogP of 7.45, 10 rotatable bonds, 2 hydrogen bond donors, and 5 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-[[4-(trifluoromethyl)benzoyl]amino]propanoyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 118894882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).