3-[4-[6-(cyclohexylmethylamino)-3-pyridinyl]-3-(trifluoromethyl)phenyl]benzoic acid

C26H25F3N2O2 — CID 44546808

IUPAC3-[4-[6-(cyclohexylmethylamino)-3-pyridinyl]-3-(trifluoromethyl)phenyl]benzoic acid
SMILESO=C(O)c1cccc(-c2ccc(-c3ccc(NCC4CCCCC4)nc3)c(C(F)(F)F)c2)c1
InChIInChI=1S/C26H25F3N2O2/c27-26(28,29)23-14-19(18-7-4-8-20(13-18)25(32)33)9-11-22(23)21-10-12-24(31-16-21)30-15-17-5-2-1-3-6-17/h4,7-14,16-17H,1-3,5-6,15H2,(H,30,31)(H,32,33)
InChIKeyGZJFRBAYWUVQPE-UHFFFAOYSA-N
MW454.49 g/mol
LogP7.12
Rot. Bonds6

About 3-[4-[6-(cyclohexylmethylamino)-3-pyridinyl]-3-(trifluoromethyl)phenyl]benzoic acid

3-[4-[6-(cyclohexylmethylamino)-3-pyridinyl]-3-(trifluoromethyl)phenyl]benzoic acid (PubChem CID 44546808) has the molecular formula C26H25F3N2O2 and a molecular weight of 454.49 g/mol. Its IUPAC name is 3-[4-[6-(cyclohexylmethylamino)-3-pyridinyl]-3-(trifluoromethyl)phenyl]benzoic acid.

Molecular Properties

Compound Name3-[4-[6-(cyclohexylmethylamino)-3-pyridinyl]-3-(trifluoromethyl)phenyl]benzoic acid
PubChem CID44546808
Molecular FormulaC26H25F3N2O2
Molecular Weight454.49 g/mol
Exact Mass454.19
IUPAC Name3-[4-[6-(cyclohexylmethylamino)-3-pyridinyl]-3-(trifluoromethyl)phenyl]benzoic acid
SMILESO=C(O)c1cccc(-c2ccc(-c3ccc(NCC4CCCCC4)nc3)c(C(F)(F)F)c2)c1
InChIInChI=1S/C26H25F3N2O2/c27-26(28,29)23-14-19(18-7-4-8-20(13-18)25(32)33)9-11-22(23)21-10-12-24(31-16-21)30-15-17-5-2-1-3-6-17/h4,7-14,16-17H,1-3,5-6,15H2,(H,30,31)(H,32,33)
InChIKeyGZJFRBAYWUVQPE-UHFFFAOYSA-N
XLogP7.12
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.49
LogP ≤ 57.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[6-(cyclohexylmethylamino)-3-pyridinyl]-3-(trifluoromethyl)phenyl]benzoic acid?
The IUPAC name of 3-[4-[6-(cyclohexylmethylamino)-3-pyridinyl]-3-(trifluoromethyl)phenyl]benzoic acid (CID 44546808) is 3-[4-[6-(cyclohexylmethylamino)-3-pyridinyl]-3-(trifluoromethyl)phenyl]benzoic acid.
What is the SMILES notation for 3-[4-[6-(cyclohexylmethylamino)-3-pyridinyl]-3-(trifluoromethyl)phenyl]benzoic acid?
The canonical SMILES for 3-[4-[6-(cyclohexylmethylamino)-3-pyridinyl]-3-(trifluoromethyl)phenyl]benzoic acid is O=C(O)c1cccc(-c2ccc(-c3ccc(NCC4CCCCC4)nc3)c(C(F)(F)F)c2)c1.
What is the InChIKey of 3-[4-[6-(cyclohexylmethylamino)-3-pyridinyl]-3-(trifluoromethyl)phenyl]benzoic acid?
The InChIKey is GZJFRBAYWUVQPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N2O2/c27-26(28,29)23-14-19(18-7-4-8-20(13-18)25(32)33)9-11-22(23)21-10-12-24(31-16-21)30-15-17-5-2-1-3-6-17/h4,7-14,16-17H,1-3,5-6,15H2,(H,30,31)(H,32,33).
What are the key properties of 3-[4-[6-(cyclohexylmethylamino)-3-pyridinyl]-3-(trifluoromethyl)phenyl]benzoic acid?
3-[4-[6-(cyclohexylmethylamino)-3-pyridinyl]-3-(trifluoromethyl)phenyl]benzoic acid has a molecular weight of 454.49 g/mol, XLogP of 7.12, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[6-(cyclohexylmethylamino)-3-pyridinyl]-3-(trifluoromethyl)phenyl]benzoic acid is sourced from PubChem (CID 44546808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).