3-[3-[[2-[2-cyclopropyl-4-[5-(trifluoromethyl)-3-pyridinyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid

C27H25F3N2O3 — CID 140823610

IUPAC3-[3-[[2-[2-cyclopropyl-4-[5-(trifluoromethyl)-3-pyridinyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid
SMILESCc1c(CCC(=O)O)cccc1NC(=O)Cc1ccc(-c2cncc(C(F)(F)F)c2)cc1C1CC1
InChIInChI=1S/C27H25F3N2O3/c1-16-17(9-10-26(34)35)3-2-4-24(16)32-25(33)13-20-8-7-19(12-23(20)18-5-6-18)21-11-22(15-31-14-21)27(28,29)30/h2-4,7-8,11-12,14-15,18H,5-6,9-10,13H2,1H3,(H,32,33)(H,34,35)
InChIKeyVNDDDTZUBAXVHL-UHFFFAOYSA-N
MW482.50 g/mol
LogP6.15
Rot. Bonds8

About 3-[3-[[2-[2-cyclopropyl-4-[5-(trifluoromethyl)-3-pyridinyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid

3-[3-[[2-[2-cyclopropyl-4-[5-(trifluoromethyl)-3-pyridinyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid (PubChem CID 140823610) has the molecular formula C27H25F3N2O3 and a molecular weight of 482.50 g/mol. Its IUPAC name is 3-[3-[[2-[2-cyclopropyl-4-[5-(trifluoromethyl)-3-pyridinyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[[2-[2-cyclopropyl-4-[5-(trifluoromethyl)-3-pyridinyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid
PubChem CID140823610
Molecular FormulaC27H25F3N2O3
Molecular Weight482.50 g/mol
Exact Mass482.18
IUPAC Name3-[3-[[2-[2-cyclopropyl-4-[5-(trifluoromethyl)-3-pyridinyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid
SMILESCc1c(CCC(=O)O)cccc1NC(=O)Cc1ccc(-c2cncc(C(F)(F)F)c2)cc1C1CC1
InChIInChI=1S/C27H25F3N2O3/c1-16-17(9-10-26(34)35)3-2-4-24(16)32-25(33)13-20-8-7-19(12-23(20)18-5-6-18)21-11-22(15-31-14-21)27(28,29)30/h2-4,7-8,11-12,14-15,18H,5-6,9-10,13H2,1H3,(H,32,33)(H,34,35)
InChIKeyVNDDDTZUBAXVHL-UHFFFAOYSA-N
XLogP6.15
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.50
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[2-[2-cyclopropyl-4-[5-(trifluoromethyl)-3-pyridinyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid?
The IUPAC name of 3-[3-[[2-[2-cyclopropyl-4-[5-(trifluoromethyl)-3-pyridinyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid (CID 140823610) is 3-[3-[[2-[2-cyclopropyl-4-[5-(trifluoromethyl)-3-pyridinyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid.
What is the SMILES notation for 3-[3-[[2-[2-cyclopropyl-4-[5-(trifluoromethyl)-3-pyridinyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid?
The canonical SMILES for 3-[3-[[2-[2-cyclopropyl-4-[5-(trifluoromethyl)-3-pyridinyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid is Cc1c(CCC(=O)O)cccc1NC(=O)Cc1ccc(-c2cncc(C(F)(F)F)c2)cc1C1CC1.
What is the InChIKey of 3-[3-[[2-[2-cyclopropyl-4-[5-(trifluoromethyl)-3-pyridinyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid?
The InChIKey is VNDDDTZUBAXVHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N2O3/c1-16-17(9-10-26(34)35)3-2-4-24(16)32-25(33)13-20-8-7-19(12-23(20)18-5-6-18)21-11-22(15-31-14-21)27(28,29)30/h2-4,7-8,11-12,14-15,18H,5-6,9-10,13H2,1H3,(H,32,33)(H,34,35).
What are the key properties of 3-[3-[[2-[2-cyclopropyl-4-[5-(trifluoromethyl)-3-pyridinyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid?
3-[3-[[2-[2-cyclopropyl-4-[5-(trifluoromethyl)-3-pyridinyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid has a molecular weight of 482.50 g/mol, XLogP of 6.15, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[2-[2-cyclopropyl-4-[5-(trifluoromethyl)-3-pyridinyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid is sourced from PubChem (CID 140823610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).