4-[4-[[[5-[2-fluoro-6-(trifluoromethyl)phenyl]-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]benzoic acid

C26H23F4N3O3 — CID 44548685

IUPAC4-[4-[[[5-[2-fluoro-6-(trifluoromethyl)phenyl]-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]benzoic acid
SMILESO=C(O)c1ccc(C(=O)N2CCC(CNc3ccc(-c4c(F)cccc4C(F)(F)F)cn3)CC2)cc1
InChIInChI=1S/C26H23F4N3O3/c27-21-3-1-2-20(26(28,29)30)23(21)19-8-9-22(32-15-19)31-14-16-10-12-33(13-11-16)24(34)17-4-6-18(7-5-17)25(35)36/h1-9,15-16H,10-14H2,(H,31,32)(H,35,36)
InChIKeyDJVRAUXOKXXJSV-UHFFFAOYSA-N
MW501.48 g/mol
LogP5.57
Rot. Bonds6

About 4-[4-[[[5-[2-fluoro-6-(trifluoromethyl)phenyl]-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]benzoic acid

4-[4-[[[5-[2-fluoro-6-(trifluoromethyl)phenyl]-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]benzoic acid (PubChem CID 44548685) has the molecular formula C26H23F4N3O3 and a molecular weight of 501.48 g/mol. Its IUPAC name is 4-[4-[[[5-[2-fluoro-6-(trifluoromethyl)phenyl]-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]benzoic acid.

Molecular Properties

Compound Name4-[4-[[[5-[2-fluoro-6-(trifluoromethyl)phenyl]-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]benzoic acid
PubChem CID44548685
Molecular FormulaC26H23F4N3O3
Molecular Weight501.48 g/mol
Exact Mass501.17
IUPAC Name4-[4-[[[5-[2-fluoro-6-(trifluoromethyl)phenyl]-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]benzoic acid
SMILESO=C(O)c1ccc(C(=O)N2CCC(CNc3ccc(-c4c(F)cccc4C(F)(F)F)cn3)CC2)cc1
InChIInChI=1S/C26H23F4N3O3/c27-21-3-1-2-20(26(28,29)30)23(21)19-8-9-22(32-15-19)31-14-16-10-12-33(13-11-16)24(34)17-4-6-18(7-5-17)25(35)36/h1-9,15-16H,10-14H2,(H,31,32)(H,35,36)
InChIKeyDJVRAUXOKXXJSV-UHFFFAOYSA-N
XLogP5.57
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.48
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[4-[[[5-[2-fluoro-6-(trifluoromethyl)phenyl]-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]benzoic acid with MolForge

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Related Compounds

1-[4-[6-[2-(2-chloro-6-fluorophenyl)ethylamino]-3-pyridinyl]-3-(trifluoromethyl)benzoyl]piperidine-4-carboxylic acid
CID 44546659
4-[5-[(1-benzoylpiperidin-4-yl)methylcarbamoyl]-1,3-thiazol-2-yl]benzoic acid
CID 142738667
[4-fluoro-3-(trifluoromethyl)phenyl]-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 119546114
N-(cyclohexylmethyl)-5-[3-(trifluoromethyl)-2-pyridinyl]pyridin-2-amine
CID 44548840
4-[[[5-(4-methylsulfonylphenyl)-2-pyridinyl]amino]methyl]piperidine-1-carboxylic acid
CID 68862512
[4-(ethylaminomethyl)piperidin-1-yl]-[4-fluoro-3-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 119647539
[4-(ethylaminomethyl)piperidin-1-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 84587279
5-[2-fluoro-6-(trifluoromethyl)phenyl]-N-[2-(1H-imidazol-5-yl)ethyl]pyridin-2-amine
CID 44548843
N-[[1-(pyridine-4-carbonyl)piperidin-4-yl]methyl]-N'-[2-(trifluoromethyl)phenyl]oxamide
CID 71786309
[4-(methylaminomethyl)piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 63248675
(4-benzylpiperidin-1-yl)-[3-fluoro-4-(trifluoromethyl)phenyl]methanone
CID 46086895
N-[1-(4-methylbenzoyl)piperidin-4-yl]-2-(trifluoromethyl)benzamide
CID 108555134

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[[5-[2-fluoro-6-(trifluoromethyl)phenyl]-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]benzoic acid?
The IUPAC name of 4-[4-[[[5-[2-fluoro-6-(trifluoromethyl)phenyl]-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]benzoic acid (CID 44548685) is 4-[4-[[[5-[2-fluoro-6-(trifluoromethyl)phenyl]-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]benzoic acid.
What is the SMILES notation for 4-[4-[[[5-[2-fluoro-6-(trifluoromethyl)phenyl]-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]benzoic acid?
The canonical SMILES for 4-[4-[[[5-[2-fluoro-6-(trifluoromethyl)phenyl]-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]benzoic acid is O=C(O)c1ccc(C(=O)N2CCC(CNc3ccc(-c4c(F)cccc4C(F)(F)F)cn3)CC2)cc1.
What is the InChIKey of 4-[4-[[[5-[2-fluoro-6-(trifluoromethyl)phenyl]-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]benzoic acid?
The InChIKey is DJVRAUXOKXXJSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F4N3O3/c27-21-3-1-2-20(26(28,29)30)23(21)19-8-9-22(32-15-19)31-14-16-10-12-33(13-11-16)24(34)17-4-6-18(7-5-17)25(35)36/h1-9,15-16H,10-14H2,(H,31,32)(H,35,36).
What are the key properties of 4-[4-[[[5-[2-fluoro-6-(trifluoromethyl)phenyl]-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]benzoic acid?
4-[4-[[[5-[2-fluoro-6-(trifluoromethyl)phenyl]-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]benzoic acid has a molecular weight of 501.48 g/mol, XLogP of 5.57, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[[5-[2-fluoro-6-(trifluoromethyl)phenyl]-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]benzoic acid is sourced from PubChem (CID 44548685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).