3-[[4-[3-cyclohexyl-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]propoxy]benzoyl]amino]propanoic acid

C31H33F3N2O4 — CID 11584848

IUPAC3-[[4-[3-cyclohexyl-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]propoxy]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(OC(CCC2CCCCC2)c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)cc1
InChIInChI=1S/C31H33F3N2O4/c32-31(33,34)25-12-7-22(8-13-25)27-16-11-24(20-36-27)28(17-6-21-4-2-1-3-5-21)40-26-14-9-23(10-15-26)30(39)35-19-18-29(37)38/h7-16,20-21,28H,1-6,17-19H2,(H,35,39)(H,37,38)
InChIKeyONNLQAPBERXZLO-UHFFFAOYSA-N
MW554.61 g/mol
LogP7.45
Rot. Bonds11

About 3-[[4-[3-cyclohexyl-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]propoxy]benzoyl]amino]propanoic acid

3-[[4-[3-cyclohexyl-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]propoxy]benzoyl]amino]propanoic acid (PubChem CID 11584848) has the molecular formula C31H33F3N2O4 and a molecular weight of 554.61 g/mol. Its IUPAC name is 3-[[4-[3-cyclohexyl-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]propoxy]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[3-cyclohexyl-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]propoxy]benzoyl]amino]propanoic acid
PubChem CID11584848
Molecular FormulaC31H33F3N2O4
Molecular Weight554.61 g/mol
Exact Mass554.24
IUPAC Name3-[[4-[3-cyclohexyl-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]propoxy]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(OC(CCC2CCCCC2)c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)cc1
InChIInChI=1S/C31H33F3N2O4/c32-31(33,34)25-12-7-22(8-13-25)27-16-11-24(20-36-27)28(17-6-21-4-2-1-3-5-21)40-26-14-9-23(10-15-26)30(39)35-19-18-29(37)38/h7-16,20-21,28H,1-6,17-19H2,(H,35,39)(H,37,38)
InChIKeyONNLQAPBERXZLO-UHFFFAOYSA-N
XLogP7.45
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.61
LogP ≤ 57.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[[4-[3-cyclohexyl-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]propoxy]benzoyl]amino]propanoic acid with MolForge

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Related Compounds

4-phenoxy-N-(pyridin-2-ylmethyl)benzamide
CID 2352168
3-{2-({[(1R)-1-(3,5-Dimethylphenyl)-3-methylbutyl]-amino}carbonyl)-4-[(pyridin-3-yloxy)methyl]phenyl}propanoicacid
CID 9982348
3-(2-({[(1R)-1-(3,5-Dimethylphenyl)-3-methylbutyl]-amino}carbonyl)-4-{[(6-methylpyridin-3-yl)oxy]methyl}-phenyl)propanoic acid
CID 10051189
3-(2-({[(1R)-1-(3,5-Dimethylphenyl)-3-methylbutyl]-amino}carbonyl)-4-{[(2-methylpyridin-3-yl)oxy]methyl}-phenyl)propanoic acid
CID 10480657
5-[4-Butoxy-3-[[[2-fluoranyl-4-(trifluoromethyl)phenyl]carbonylamino]methyl]phenyl]-4,6-dimethyl-pyridine-3-carboxylic acid
CID 52948223
hnpsPLA2-IIa Inhibitor, 2f
CID 57339609
(3S)-4-[4-[3-[(4-methoxy-2-pyridinyl)amino]propoxy]phenyl]-3-[(4-propan-2-yloxybenzoyl)amino]butanoic acid
CID 71550913
4-(difluoromethoxy)-N-(2-pyridin-2-ylethyl)benzamide
CID 2568535
6-[4-(4-fluorophenoxy)phenyl]-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide
CID 10273574
6-Cyclopropylmethoxy-N-((trans)-2-hydroxy-cyclohexyl)-5-(4-trifluoromethoxy-phenyl)-nicotinamide
CID 11951657
(S)-4-(((3-Fluoro-4-(trifluoromethoxy)phenyl)(3-fluoropyridin-2-yl)methyl)carbamoyl)benzoic Acid
CID 71144095
N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-4-[[4-(trifluoromethyl)phenoxy]methyl]benzamide
CID 118711013

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[3-cyclohexyl-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]propoxy]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[3-cyclohexyl-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]propoxy]benzoyl]amino]propanoic acid (CID 11584848) is 3-[[4-[3-cyclohexyl-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]propoxy]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[3-cyclohexyl-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]propoxy]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[3-cyclohexyl-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]propoxy]benzoyl]amino]propanoic acid is O=C(O)CCNC(=O)c1ccc(OC(CCC2CCCCC2)c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)cc1.
What is the InChIKey of 3-[[4-[3-cyclohexyl-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]propoxy]benzoyl]amino]propanoic acid?
The InChIKey is ONNLQAPBERXZLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F3N2O4/c32-31(33,34)25-12-7-22(8-13-25)27-16-11-24(20-36-27)28(17-6-21-4-2-1-3-5-21)40-26-14-9-23(10-15-26)30(39)35-19-18-29(37)38/h7-16,20-21,28H,1-6,17-19H2,(H,35,39)(H,37,38).
What are the key properties of 3-[[4-[3-cyclohexyl-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]propoxy]benzoyl]amino]propanoic acid?
3-[[4-[3-cyclohexyl-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]propoxy]benzoyl]amino]propanoic acid has a molecular weight of 554.61 g/mol, XLogP of 7.45, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[3-cyclohexyl-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]propoxy]benzoyl]amino]propanoic acid is sourced from PubChem (CID 11584848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).