2-[1-[4-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid

C26H30F6N2O2 — CID 75151365

IUPAC2-[1-[4-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
SMILESCC(C)CCC(c1ccc(C(F)(F)F)nc1)N1CCC(CC(=O)O)CC1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H30F6N2O2/c1-16(2)3-9-21(19-6-10-23(33-15-19)26(30,31)32)34-12-11-17(14-24(35)36)13-22(34)18-4-7-20(8-5-18)25(27,28)29/h4-8,10,15-17,21-22H,3,9,11-14H2,1-2H3,(H,35,36)
InChIKeyJPYSCTNQOYSJRQ-UHFFFAOYSA-N
MW516.53 g/mol
LogP7.52
Rot. Bonds8

About 2-[1-[4-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid

2-[1-[4-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid (PubChem CID 75151365) has the molecular formula C26H30F6N2O2 and a molecular weight of 516.53 g/mol. Its IUPAC name is 2-[1-[4-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[4-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
PubChem CID75151365
Molecular FormulaC26H30F6N2O2
Molecular Weight516.53 g/mol
Exact Mass516.22
IUPAC Name2-[1-[4-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
SMILESCC(C)CCC(c1ccc(C(F)(F)F)nc1)N1CCC(CC(=O)O)CC1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H30F6N2O2/c1-16(2)3-9-21(19-6-10-23(33-15-19)26(30,31)32)34-12-11-17(14-24(35)36)13-22(34)18-4-7-20(8-5-18)25(27,28)29/h4-8,10,15-17,21-22H,3,9,11-14H2,1-2H3,(H,35,36)
InChIKeyJPYSCTNQOYSJRQ-UHFFFAOYSA-N
XLogP7.52
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.53
LogP ≤ 57.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[1-[4-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid with MolForge

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Related Compounds

Lcq908
CID 53387035
2-Methyl-3-[4-(pyridin-3-ylmethyl)phenyl]propanoic acid;hydrochloride
CID 12882191
sodium 2-[(2S,4R)-1-[(1R)-4-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate
CID 46216678
2-((2S,4R)-1-((R)-4-Methyl-1-(6-(trifluoromethyl)pyridin-3-yl)pentyl)-2-(4-(trifluoromethyl)phenyl)piperidin-4-yl)acetic acid
CID 46216679
3-[4-[2-(2-Phenyl-4-pyridinyl)ethynyl]phenyl]propanoic acid
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2-[4-[(3E)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]acetic acid
CID 136166866
2-Phenyl-4-pyridin-2-ylbutanoic acid
CID 238363
Methyl 8-methyl-3-(4-(pyridin-2-yl)phenyl)-8-aza-bicyclo[3.2.1]octane-2-carboxylate
CID 9945712
Methyl 8-methyl-3-(4-(pyridin-3-yl)phenyl)-8-aza-bicyclo[3.2.1]octane-2-carboxylate
CID 10131866
Ethyl 3-benzyl-1-(pyridin-2-ylmethyl)piperidine-3-carboxylate
CID 16188669
Methyl 8-methyl-3-(4-(pyrazin-2-yl)phenyl)-8-aza-bicyclo[3.2.1]octane-2-carboxylate
CID 44406230
Methyl 8-methyl-3-(4-(pyridin-4-yl)phenyl)-8-aza-bicyclo[3.2.1]octane-2-carboxylate
CID 44406297

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[4-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid (CID 75151365) is 2-[1-[4-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[4-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[4-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid is CC(C)CCC(c1ccc(C(F)(F)F)nc1)N1CCC(CC(=O)O)CC1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[1-[4-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid?
The InChIKey is JPYSCTNQOYSJRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F6N2O2/c1-16(2)3-9-21(19-6-10-23(33-15-19)26(30,31)32)34-12-11-17(14-24(35)36)13-22(34)18-4-7-20(8-5-18)25(27,28)29/h4-8,10,15-17,21-22H,3,9,11-14H2,1-2H3,(H,35,36).
What are the key properties of 2-[1-[4-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid?
2-[1-[4-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid has a molecular weight of 516.53 g/mol, XLogP of 7.52, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 75151365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).