4-methyl-2-[3-[1-[(E)-4-methylpent-2-enyl]piperidin-4-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid

C30H38F3NO2 — CID 25266919

IUPAC4-methyl-2-[3-[1-[(E)-4-methylpent-2-enyl]piperidin-4-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid
SMILESCC(C)/C=C/CN1CCC(c2cc(-c3ccc(C(F)(F)F)cc3)cc(C(CC(C)C)C(=O)O)c2)CC1
InChIInChI=1S/C30H38F3NO2/c1-20(2)6-5-13-34-14-11-23(12-15-34)25-17-24(22-7-9-27(10-8-22)30(31,32)33)18-26(19-25)28(29(35)36)16-21(3)4/h5-10,17-21,23,28H,11-16H2,1-4H3,(H,35,36)/b6-5+
InChIKeyNKBOREJKEZBCPO-AATRIKPKSA-N
MW501.63 g/mol
LogP7.98
Rot. Bonds9

About 4-methyl-2-[3-[1-[(E)-4-methylpent-2-enyl]piperidin-4-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid

4-methyl-2-[3-[1-[(E)-4-methylpent-2-enyl]piperidin-4-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid (PubChem CID 25266919) has the molecular formula C30H38F3NO2 and a molecular weight of 501.63 g/mol. Its IUPAC name is 4-methyl-2-[3-[1-[(E)-4-methylpent-2-enyl]piperidin-4-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-[3-[1-[(E)-4-methylpent-2-enyl]piperidin-4-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid
PubChem CID25266919
Molecular FormulaC30H38F3NO2
Molecular Weight501.63 g/mol
Exact Mass501.29
IUPAC Name4-methyl-2-[3-[1-[(E)-4-methylpent-2-enyl]piperidin-4-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid
SMILESCC(C)/C=C/CN1CCC(c2cc(-c3ccc(C(F)(F)F)cc3)cc(C(CC(C)C)C(=O)O)c2)CC1
InChIInChI=1S/C30H38F3NO2/c1-20(2)6-5-13-34-14-11-23(12-15-34)25-17-24(22-7-9-27(10-8-22)30(31,32)33)18-26(19-25)28(29(35)36)16-21(3)4/h5-10,17-21,23,28H,11-16H2,1-4H3,(H,35,36)/b6-5+
InChIKeyNKBOREJKEZBCPO-AATRIKPKSA-N
XLogP7.98
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.63
LogP ≤ 57.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Methyl-2-(4-(2-methyl-3-(piperidin-1-yl)propyl)phenyl)propanoic acid
CID 137949073
2-[(2S,3R)-1-(2,8-dimethylnonan-5-yl)-4,4-difluoro-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid
CID 24963625
4-Methyl-2-[3-[1-(3-methylbutyl)-6-(trifluoromethyl)piperidin-2-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid
CID 25229643
4-Methyl-2-[3-[[3-methylbutyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid
CID 25266244
4-Methyl-2-{4'-trifluoromethyl-5-[6-trifluoromethyl-1-(4-trifluoromethyl-benzyl)-piperidin-2-yl]-biphenyl-3-yl}-pentanoic acid
CID 25268344
4-Methyl-2-[3-[1-methyl-6-(trifluoromethyl)piperidin-2-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid
CID 25269062
(alphaR)-alpha-Methyl-4'-(trifluoromethyl)-6-[(R)-alpha-(4-methylpiperidino)-4-fluorobenzyl]biphenyl-3-acetic acid
CID 53493001
2-[4-[3,3-Dimethyl-1-[4-(trifluoromethyl)piperidin-1-yl]butyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid
CID 54768039
2-[4-[4-Methyl-1-[4-(trifluoromethyl)piperidin-1-yl]pentyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid
CID 57390156
2-[4-[Cyclohexyl-[4-(trifluoromethyl)piperidin-1-yl]methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid
CID 57400608
2-[4-[2-Cyclohexyl-1-[4-(trifluoromethyl)piperidin-1-yl]ethyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid
CID 57400609
2-[3-(4-Tert-butylphenyl)-4-[(4-fluorophenyl)-[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]acetic acid
CID 68414302

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[3-[1-[(E)-4-methylpent-2-enyl]piperidin-4-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid?
The IUPAC name of 4-methyl-2-[3-[1-[(E)-4-methylpent-2-enyl]piperidin-4-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid (CID 25266919) is 4-methyl-2-[3-[1-[(E)-4-methylpent-2-enyl]piperidin-4-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid.
What is the SMILES notation for 4-methyl-2-[3-[1-[(E)-4-methylpent-2-enyl]piperidin-4-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid?
The canonical SMILES for 4-methyl-2-[3-[1-[(E)-4-methylpent-2-enyl]piperidin-4-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid is CC(C)/C=C/CN1CCC(c2cc(-c3ccc(C(F)(F)F)cc3)cc(C(CC(C)C)C(=O)O)c2)CC1.
What is the InChIKey of 4-methyl-2-[3-[1-[(E)-4-methylpent-2-enyl]piperidin-4-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid?
The InChIKey is NKBOREJKEZBCPO-AATRIKPKSA-N. The full InChI is InChI=1S/C30H38F3NO2/c1-20(2)6-5-13-34-14-11-23(12-15-34)25-17-24(22-7-9-27(10-8-22)30(31,32)33)18-26(19-25)28(29(35)36)16-21(3)4/h5-10,17-21,23,28H,11-16H2,1-4H3,(H,35,36)/b6-5+.
What are the key properties of 4-methyl-2-[3-[1-[(E)-4-methylpent-2-enyl]piperidin-4-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid?
4-methyl-2-[3-[1-[(E)-4-methylpent-2-enyl]piperidin-4-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid has a molecular weight of 501.63 g/mol, XLogP of 7.98, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[3-[1-[(E)-4-methylpent-2-enyl]piperidin-4-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid is sourced from PubChem (CID 25266919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).