4-[[4-[2-oxo-2-[6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-3-pyridinyl]ethyl]piperidin-1-yl]methyl]benzoic acid

C32H34F3N3O4 — CID 58456892

IUPAC4-[[4-[2-oxo-2-[6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-3-pyridinyl]ethyl]piperidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2CCC(CC(=O)c3ccc(OC4CCN(c5ccc(C(F)(F)F)cc5)CC4)nc3)CC2)cc1
InChIInChI=1S/C32H34F3N3O4/c33-32(34,35)26-6-8-27(9-7-26)38-17-13-28(14-18-38)42-30-10-5-25(20-36-30)29(39)19-22-11-15-37(16-12-22)21-23-1-3-24(4-2-23)31(40)41/h1-10,20,22,28H,11-19,21H2,(H,40,41)
InChIKeyVMTVFXVOVCDIST-UHFFFAOYSA-N
MW581.64 g/mol
LogP6.33
Rot. Bonds9

About 4-[[4-[2-oxo-2-[6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-3-pyridinyl]ethyl]piperidin-1-yl]methyl]benzoic acid

4-[[4-[2-oxo-2-[6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-3-pyridinyl]ethyl]piperidin-1-yl]methyl]benzoic acid (PubChem CID 58456892) has the molecular formula C32H34F3N3O4 and a molecular weight of 581.64 g/mol. Its IUPAC name is 4-[[4-[2-oxo-2-[6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-3-pyridinyl]ethyl]piperidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-[2-oxo-2-[6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-3-pyridinyl]ethyl]piperidin-1-yl]methyl]benzoic acid
PubChem CID58456892
Molecular FormulaC32H34F3N3O4
Molecular Weight581.64 g/mol
Exact Mass581.25
IUPAC Name4-[[4-[2-oxo-2-[6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-3-pyridinyl]ethyl]piperidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2CCC(CC(=O)c3ccc(OC4CCN(c5ccc(C(F)(F)F)cc5)CC4)nc3)CC2)cc1
InChIInChI=1S/C32H34F3N3O4/c33-32(34,35)26-6-8-27(9-7-26)38-17-13-28(14-18-38)42-30-10-5-25(20-36-30)29(39)19-22-11-15-37(16-12-22)21-23-1-3-24(4-2-23)31(40)41/h1-10,20,22,28H,11-19,21H2,(H,40,41)
InChIKeyVMTVFXVOVCDIST-UHFFFAOYSA-N
XLogP6.33
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.64
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[[4-[2-oxo-2-[6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-3-pyridinyl]ethyl]piperidin-1-yl]methyl]benzoic acid with MolForge

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Related Compounds

8-Fluoro-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid
CID 24967790
5-[4-[4-[2-(Trifluoromethyl)phenoxy]piperidin-1-yl]phenyl]pyridine-3-carboxylic acid
CID 57397937
3-[4-[[4-[[4-[2-[[5-(Trifluoromethyl)-2-pyridinyl]oxy]ethyl]-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]phenyl]methoxy]phenyl]propanoic acid;dihydrochloride
CID 137636501
(S)-4-(3-(5-(trifluoromethyl)pyridin-2-yloxy)pyrrolidin-1-yl)biphenyl-3-carboxylic acid
CID 156815457
4-[(2,4-difluoro-N-[2-[3-(trifluoromethyl)phenoxy]pyridine-3-carbonyl]anilino)methyl]benzoic acid
CID 154719870
5-[[5-[(4-Hydroxy-1-piperidyl)methyl]-3-(trifluoromethyl)-2-pyridyl]oxy]-2-[isopropyl-(4-methylcyclohexanecarbonyl)amino]benzoic acid
CID 49772749
2-[Isopropyl-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(2-pyridyloxymethyl)-3-(trifluoromethyl)-2-pyridyl]oxy]benzoic acid
CID 49772757
2-[[2-[4-(Hydroxymethyl)-1-piperidyl]-2-oxo-ethyl]-(4-methylbenzoyl)amino]-5-[[3-(trifluoromethyl)-2-pyridyl]oxy]benzoic acid
CID 49772991
Methyl 4-(4-{[5-(trifluoromethyl)pyridin-2-YL]oxy}piperidine-1-carbonyl)benzoate
CID 71798711
4-[3-[4-[4-(Trifluoromethyl)phenyl]piperazine-1-carbonyl]pyridin-2-yl]oxybenzoic acid
CID 16059551
5,8-Difluoro-1-[[2-fluoro-4-(6-methoxy-3-pyridinyl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid
CID 24965996
8-Fluoro-1-[[2-fluoro-4-(6-methoxy-3-pyridinyl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid
CID 24967793

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-oxo-2-[6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-3-pyridinyl]ethyl]piperidin-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[4-[2-oxo-2-[6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-3-pyridinyl]ethyl]piperidin-1-yl]methyl]benzoic acid (CID 58456892) is 4-[[4-[2-oxo-2-[6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-3-pyridinyl]ethyl]piperidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-[2-oxo-2-[6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-3-pyridinyl]ethyl]piperidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[4-[2-oxo-2-[6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-3-pyridinyl]ethyl]piperidin-1-yl]methyl]benzoic acid is O=C(O)c1ccc(CN2CCC(CC(=O)c3ccc(OC4CCN(c5ccc(C(F)(F)F)cc5)CC4)nc3)CC2)cc1.
What is the InChIKey of 4-[[4-[2-oxo-2-[6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-3-pyridinyl]ethyl]piperidin-1-yl]methyl]benzoic acid?
The InChIKey is VMTVFXVOVCDIST-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F3N3O4/c33-32(34,35)26-6-8-27(9-7-26)38-17-13-28(14-18-38)42-30-10-5-25(20-36-30)29(39)19-22-11-15-37(16-12-22)21-23-1-3-24(4-2-23)31(40)41/h1-10,20,22,28H,11-19,21H2,(H,40,41).
What are the key properties of 4-[[4-[2-oxo-2-[6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-3-pyridinyl]ethyl]piperidin-1-yl]methyl]benzoic acid?
4-[[4-[2-oxo-2-[6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-3-pyridinyl]ethyl]piperidin-1-yl]methyl]benzoic acid has a molecular weight of 581.64 g/mol, XLogP of 6.33, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-oxo-2-[6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-3-pyridinyl]ethyl]piperidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 58456892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).