2-[[4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonyl]amino]-3-(4-pyridin-4-ylphenyl)propanoic acid

C28H23F3N2O3 — CID 174487988

IUPAC2-[[4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonyl]amino]-3-(4-pyridin-4-ylphenyl)propanoic acid
SMILESO=C(O)C(Cc1ccc(-c2ccncc2)cc1)NC(=O)C1(C(F)(F)F)C=CC(c2ccccc2)=CC1
InChIInChI=1S/C28H23F3N2O3/c29-28(30,31)27(14-10-22(11-15-27)20-4-2-1-3-5-20)26(36)33-24(25(34)35)18-19-6-8-21(9-7-19)23-12-16-32-17-13-23/h1-14,16-17,24H,15,18H2,(H,33,36)(H,34,35)
InChIKeyHHVMAWYVLDCNPN-UHFFFAOYSA-N
MW492.50 g/mol
LogP5.45
Rot. Bonds7

About 2-[[4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonyl]amino]-3-(4-pyridin-4-ylphenyl)propanoic acid

2-[[4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonyl]amino]-3-(4-pyridin-4-ylphenyl)propanoic acid (PubChem CID 174487988) has the molecular formula C28H23F3N2O3 and a molecular weight of 492.50 g/mol. Its IUPAC name is 2-[[4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonyl]amino]-3-(4-pyridin-4-ylphenyl)propanoic acid.

Molecular Properties

Compound Name2-[[4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonyl]amino]-3-(4-pyridin-4-ylphenyl)propanoic acid
PubChem CID174487988
Molecular FormulaC28H23F3N2O3
Molecular Weight492.50 g/mol
Exact Mass492.17
IUPAC Name2-[[4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonyl]amino]-3-(4-pyridin-4-ylphenyl)propanoic acid
SMILESO=C(O)C(Cc1ccc(-c2ccncc2)cc1)NC(=O)C1(C(F)(F)F)C=CC(c2ccccc2)=CC1
InChIInChI=1S/C28H23F3N2O3/c29-28(30,31)27(14-10-22(11-15-27)20-4-2-1-3-5-20)26(36)33-24(25(34)35)18-19-6-8-21(9-7-19)23-12-16-32-17-13-23/h1-14,16-17,24H,15,18H2,(H,33,36)(H,34,35)
InChIKeyHHVMAWYVLDCNPN-UHFFFAOYSA-N
XLogP5.45
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.50
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonyl]amino]-3-(4-pyridin-4-ylphenyl)propanoic acid?
The IUPAC name of 2-[[4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonyl]amino]-3-(4-pyridin-4-ylphenyl)propanoic acid (CID 174487988) is 2-[[4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonyl]amino]-3-(4-pyridin-4-ylphenyl)propanoic acid.
What is the SMILES notation for 2-[[4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonyl]amino]-3-(4-pyridin-4-ylphenyl)propanoic acid?
The canonical SMILES for 2-[[4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonyl]amino]-3-(4-pyridin-4-ylphenyl)propanoic acid is O=C(O)C(Cc1ccc(-c2ccncc2)cc1)NC(=O)C1(C(F)(F)F)C=CC(c2ccccc2)=CC1.
What is the InChIKey of 2-[[4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonyl]amino]-3-(4-pyridin-4-ylphenyl)propanoic acid?
The InChIKey is HHVMAWYVLDCNPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F3N2O3/c29-28(30,31)27(14-10-22(11-15-27)20-4-2-1-3-5-20)26(36)33-24(25(34)35)18-19-6-8-21(9-7-19)23-12-16-32-17-13-23/h1-14,16-17,24H,15,18H2,(H,33,36)(H,34,35).
What are the key properties of 2-[[4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonyl]amino]-3-(4-pyridin-4-ylphenyl)propanoic acid?
2-[[4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonyl]amino]-3-(4-pyridin-4-ylphenyl)propanoic acid has a molecular weight of 492.50 g/mol, XLogP of 5.45, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonyl]amino]-3-(4-pyridin-4-ylphenyl)propanoic acid is sourced from PubChem (CID 174487988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).