3-[[4-[3-methyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]phenoxy]butyl]benzoyl]amino]propanoic acid

C27H27F3N2O4 — CID 11691822

IUPAC3-[[4-[3-methyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]phenoxy]butyl]benzoyl]amino]propanoic acid
SMILESCC(C)CC(Oc1ccc(-c2ccc(C(F)(F)F)cn2)cc1)c1ccc(C(=O)NCCC(=O)O)cc1
InChIInChI=1S/C27H27F3N2O4/c1-17(2)15-24(19-3-5-20(6-4-19)26(35)31-14-13-25(33)34)36-22-10-7-18(8-11-22)23-12-9-21(16-32-23)27(28,29)30/h3-12,16-17,24H,13-15H2,1-2H3,(H,31,35)(H,33,34)
InChIKeyCGXMXHJCUOGLIT-UHFFFAOYSA-N
MW500.52 g/mol
LogP6.14
Rot. Bonds10

About 3-[[4-[3-methyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]phenoxy]butyl]benzoyl]amino]propanoic acid

3-[[4-[3-methyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]phenoxy]butyl]benzoyl]amino]propanoic acid (PubChem CID 11691822) has the molecular formula C27H27F3N2O4 and a molecular weight of 500.52 g/mol. Its IUPAC name is 3-[[4-[3-methyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]phenoxy]butyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[3-methyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]phenoxy]butyl]benzoyl]amino]propanoic acid
PubChem CID11691822
Molecular FormulaC27H27F3N2O4
Molecular Weight500.52 g/mol
Exact Mass500.19
IUPAC Name3-[[4-[3-methyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]phenoxy]butyl]benzoyl]amino]propanoic acid
SMILESCC(C)CC(Oc1ccc(-c2ccc(C(F)(F)F)cn2)cc1)c1ccc(C(=O)NCCC(=O)O)cc1
InChIInChI=1S/C27H27F3N2O4/c1-17(2)15-24(19-3-5-20(6-4-19)26(35)31-14-13-25(33)34)36-22-10-7-18(8-11-22)23-12-9-21(16-32-23)27(28,29)30/h3-12,16-17,24H,13-15H2,1-2H3,(H,31,35)(H,33,34)
InChIKeyCGXMXHJCUOGLIT-UHFFFAOYSA-N
XLogP6.14
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.52
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[[4-[3-methyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]phenoxy]butyl]benzoyl]amino]propanoic acid with MolForge

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Related Compounds

Amg 333
CID 71144018
HPGDS inhibitor 2
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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
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3-(2-({[(1R)-1-(3,5-Dimethylphenyl)-3-methylbutyl]-amino}carbonyl)-4-{[(6-methylpyridin-3-yl)oxy]methyl}-phenyl)propanoic acid
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3-(2-({[(1R)-1-(3,5-Dimethylphenyl)-3-methylbutyl]-amino}carbonyl)-4-{[(2-methylpyridin-3-yl)oxy]methyl}-phenyl)propanoic acid
CID 10480657
4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]propyl]phenyl]-2-propan-2-yloxybenzoic acid
CID 44560792
4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]propyl]phenyl]-2-propoxybenzoic acid
CID 44560793
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
N-(2-aminoethyl)-N-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]-2-(trifluoromethyl)pyridine-3-carboxamide;hydrochloride
CID 137648286

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[3-methyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]phenoxy]butyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[3-methyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]phenoxy]butyl]benzoyl]amino]propanoic acid (CID 11691822) is 3-[[4-[3-methyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]phenoxy]butyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[3-methyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]phenoxy]butyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[3-methyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]phenoxy]butyl]benzoyl]amino]propanoic acid is CC(C)CC(Oc1ccc(-c2ccc(C(F)(F)F)cn2)cc1)c1ccc(C(=O)NCCC(=O)O)cc1.
What is the InChIKey of 3-[[4-[3-methyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]phenoxy]butyl]benzoyl]amino]propanoic acid?
The InChIKey is CGXMXHJCUOGLIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N2O4/c1-17(2)15-24(19-3-5-20(6-4-19)26(35)31-14-13-25(33)34)36-22-10-7-18(8-11-22)23-12-9-21(16-32-23)27(28,29)30/h3-12,16-17,24H,13-15H2,1-2H3,(H,31,35)(H,33,34).
What are the key properties of 3-[[4-[3-methyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]phenoxy]butyl]benzoyl]amino]propanoic acid?
3-[[4-[3-methyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]phenoxy]butyl]benzoyl]amino]propanoic acid has a molecular weight of 500.52 g/mol, XLogP of 6.14, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[3-methyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]phenoxy]butyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 11691822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).