2-[1-[1-(4-formylphenyl)-4-methylpentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid

C27H32F3NO3 — CID 87447698

IUPAC2-[1-[1-(4-formylphenyl)-4-methylpentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
SMILESCC(C)CCC(c1ccc(C=O)cc1)N1CCC(CC(=O)O)CC1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H32F3NO3/c1-18(2)3-12-24(21-6-4-19(17-32)5-7-21)31-14-13-20(16-26(33)34)15-25(31)22-8-10-23(11-9-22)27(28,29)30/h4-11,17-18,20,24-25H,3,12-16H2,1-2H3,(H,33,34)
InChIKeyFXSFFXVCCSZRNH-UHFFFAOYSA-N
MW475.55 g/mol
LogP6.92
Rot. Bonds9

About 2-[1-[1-(4-formylphenyl)-4-methylpentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid

2-[1-[1-(4-formylphenyl)-4-methylpentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid (PubChem CID 87447698) has the molecular formula C27H32F3NO3 and a molecular weight of 475.55 g/mol. Its IUPAC name is 2-[1-[1-(4-formylphenyl)-4-methylpentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[1-(4-formylphenyl)-4-methylpentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
PubChem CID87447698
Molecular FormulaC27H32F3NO3
Molecular Weight475.55 g/mol
Exact Mass475.23
IUPAC Name2-[1-[1-(4-formylphenyl)-4-methylpentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
SMILESCC(C)CCC(c1ccc(C=O)cc1)N1CCC(CC(=O)O)CC1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H32F3NO3/c1-18(2)3-12-24(21-6-4-19(17-32)5-7-21)31-14-13-20(16-26(33)34)15-25(31)22-8-10-23(11-9-22)27(28,29)30/h4-11,17-18,20,24-25H,3,12-16H2,1-2H3,(H,33,34)
InChIKeyFXSFFXVCCSZRNH-UHFFFAOYSA-N
XLogP6.92
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.55
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-[(4R)-1-[(1R)-4-methyl-1-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
CID 162582413
2-[(4R)-1-[(1R)-4-methyl-1-(4-prop-2-enylphenyl)pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
CID 89105416
2-[(2S,4R)-1-[4-methyl-1-(4-methylphenyl)pentyl]-2-(4-methylphenyl)piperidin-4-yl]acetic acid
CID 70326679
2-[(2S,4R)-2-(4-methylphenyl)-1-[(1R)-1-[4-(trifluoromethyl)phenyl]butyl]piperidin-4-yl]acetic acid
CID 70924559
2-[(2S,4S)-2-[4-(trifluoromethyl)phenyl]-1-[(1R)-1-[4-(trifluoromethyl)phenyl]hexyl]piperidin-4-yl]acetic acid
CID 91569361
2-[(2S,4R)-1-[(1R)-3-triethylsilyl-1-[4-(trifluoromethyl)phenyl]propyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
CID 59274668
2-[1-[3-phenyl-1-[4-(trifluoromethyl)phenyl]propyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
CID 11592055
2-[(2S,4R)-1-[(4R)-2,7-dimethyloctan-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
CID 59201231
3-[(4R)-1-[(1R)-4-methyl-1-[4-(trifluoromethyl)phenyl]pentyl]-2-(4-prop-2-enylphenyl)piperidin-4-yl]prop-1-en-2-ol
CID 89105449
2-[1-[1-(4-iodophenyl)-4-methylpent-4-enyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
CID 11548690
2-[(2S,4R)-1-[(1R)-4-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate
CID 172675810
2-[(2S,4R)-1-[(Z)-4-methyl-1-[4-(trifluoromethyl)phenyl]pent-2-enyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
CID 143215892

Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-(4-formylphenyl)-4-methylpentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[1-(4-formylphenyl)-4-methylpentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid (CID 87447698) is 2-[1-[1-(4-formylphenyl)-4-methylpentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[1-(4-formylphenyl)-4-methylpentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[1-(4-formylphenyl)-4-methylpentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid is CC(C)CCC(c1ccc(C=O)cc1)N1CCC(CC(=O)O)CC1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[1-[1-(4-formylphenyl)-4-methylpentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid?
The InChIKey is FXSFFXVCCSZRNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F3NO3/c1-18(2)3-12-24(21-6-4-19(17-32)5-7-21)31-14-13-20(16-26(33)34)15-25(31)22-8-10-23(11-9-22)27(28,29)30/h4-11,17-18,20,24-25H,3,12-16H2,1-2H3,(H,33,34).
What are the key properties of 2-[1-[1-(4-formylphenyl)-4-methylpentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid?
2-[1-[1-(4-formylphenyl)-4-methylpentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid has a molecular weight of 475.55 g/mol, XLogP of 6.92, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-(4-formylphenyl)-4-methylpentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 87447698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).