5-cyclopropyl-2-[[6-phenyl-5-(trifluoromethyl)-3-pyridinyl]amino]benzoic acid

C22H17F3N2O2 — CID 25164124

IUPAC5-cyclopropyl-2-[[6-phenyl-5-(trifluoromethyl)-3-pyridinyl]amino]benzoic acid
SMILESO=C(O)c1cc(C2CC2)ccc1Nc1cnc(-c2ccccc2)c(C(F)(F)F)c1
InChIInChI=1S/C22H17F3N2O2/c23-22(24,25)18-11-16(12-26-20(18)14-4-2-1-3-5-14)27-19-9-8-15(13-6-7-13)10-17(19)21(28)29/h1-5,8-13,27H,6-7H2,(H,28,29)
InChIKeyYFCSESUQHVPNME-UHFFFAOYSA-N
MW398.38 g/mol
LogP6.09
Rot. Bonds5

About 5-cyclopropyl-2-[[6-phenyl-5-(trifluoromethyl)-3-pyridinyl]amino]benzoic acid

5-cyclopropyl-2-[[6-phenyl-5-(trifluoromethyl)-3-pyridinyl]amino]benzoic acid (PubChem CID 25164124) has the molecular formula C22H17F3N2O2 and a molecular weight of 398.38 g/mol. Its IUPAC name is 5-cyclopropyl-2-[[6-phenyl-5-(trifluoromethyl)-3-pyridinyl]amino]benzoic acid.

Molecular Properties

Compound Name5-cyclopropyl-2-[[6-phenyl-5-(trifluoromethyl)-3-pyridinyl]amino]benzoic acid
PubChem CID25164124
Molecular FormulaC22H17F3N2O2
Molecular Weight398.38 g/mol
Exact Mass398.12
IUPAC Name5-cyclopropyl-2-[[6-phenyl-5-(trifluoromethyl)-3-pyridinyl]amino]benzoic acid
SMILESO=C(O)c1cc(C2CC2)ccc1Nc1cnc(-c2ccccc2)c(C(F)(F)F)c1
InChIInChI=1S/C22H17F3N2O2/c23-22(24,25)18-11-16(12-26-20(18)14-4-2-1-3-5-14)27-19-9-8-15(13-6-7-13)10-17(19)21(28)29/h1-5,8-13,27H,6-7H2,(H,28,29)
InChIKeyYFCSESUQHVPNME-UHFFFAOYSA-N
XLogP6.09
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.38
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-2-[[6-phenyl-5-(trifluoromethyl)-3-pyridinyl]amino]benzoic acid?
The IUPAC name of 5-cyclopropyl-2-[[6-phenyl-5-(trifluoromethyl)-3-pyridinyl]amino]benzoic acid (CID 25164124) is 5-cyclopropyl-2-[[6-phenyl-5-(trifluoromethyl)-3-pyridinyl]amino]benzoic acid.
What is the SMILES notation for 5-cyclopropyl-2-[[6-phenyl-5-(trifluoromethyl)-3-pyridinyl]amino]benzoic acid?
The canonical SMILES for 5-cyclopropyl-2-[[6-phenyl-5-(trifluoromethyl)-3-pyridinyl]amino]benzoic acid is O=C(O)c1cc(C2CC2)ccc1Nc1cnc(-c2ccccc2)c(C(F)(F)F)c1.
What is the InChIKey of 5-cyclopropyl-2-[[6-phenyl-5-(trifluoromethyl)-3-pyridinyl]amino]benzoic acid?
The InChIKey is YFCSESUQHVPNME-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N2O2/c23-22(24,25)18-11-16(12-26-20(18)14-4-2-1-3-5-14)27-19-9-8-15(13-6-7-13)10-17(19)21(28)29/h1-5,8-13,27H,6-7H2,(H,28,29).
What are the key properties of 5-cyclopropyl-2-[[6-phenyl-5-(trifluoromethyl)-3-pyridinyl]amino]benzoic acid?
5-cyclopropyl-2-[[6-phenyl-5-(trifluoromethyl)-3-pyridinyl]amino]benzoic acid has a molecular weight of 398.38 g/mol, XLogP of 6.09, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-2-[[6-phenyl-5-(trifluoromethyl)-3-pyridinyl]amino]benzoic acid is sourced from PubChem (CID 25164124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).