4-methyl-2-[3-(1-pentan-3-ylpiperidin-3-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid

C29H38F3NO2 — CID 25269767

IUPAC4-methyl-2-[3-(1-pentan-3-ylpiperidin-3-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid
SMILESCCC(CC)N1CCCC(c2cc(-c3ccc(C(F)(F)F)cc3)cc(C(CC(C)C)C(=O)O)c2)C1
InChIInChI=1S/C29H38F3NO2/c1-5-26(6-2)33-13-7-8-21(18-33)23-15-22(20-9-11-25(12-10-20)29(30,31)32)16-24(17-23)27(28(34)35)14-19(3)4/h9-12,15-17,19,21,26-27H,5-8,13-14,18H2,1-4H3,(H,34,35)
InChIKeyKURHCRHNISUDOH-UHFFFAOYSA-N
MW489.62 g/mol
LogP7.95
Rot. Bonds9

About 4-methyl-2-[3-(1-pentan-3-ylpiperidin-3-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid

4-methyl-2-[3-(1-pentan-3-ylpiperidin-3-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid (PubChem CID 25269767) has the molecular formula C29H38F3NO2 and a molecular weight of 489.62 g/mol. Its IUPAC name is 4-methyl-2-[3-(1-pentan-3-ylpiperidin-3-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-[3-(1-pentan-3-ylpiperidin-3-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid
PubChem CID25269767
Molecular FormulaC29H38F3NO2
Molecular Weight489.62 g/mol
Exact Mass489.29
IUPAC Name4-methyl-2-[3-(1-pentan-3-ylpiperidin-3-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid
SMILESCCC(CC)N1CCCC(c2cc(-c3ccc(C(F)(F)F)cc3)cc(C(CC(C)C)C(=O)O)c2)C1
InChIInChI=1S/C29H38F3NO2/c1-5-26(6-2)33-13-7-8-21(18-33)23-15-22(20-9-11-25(12-10-20)29(30,31)32)16-24(17-23)27(28(34)35)14-19(3)4/h9-12,15-17,19,21,26-27H,5-8,13-14,18H2,1-4H3,(H,34,35)
InChIKeyKURHCRHNISUDOH-UHFFFAOYSA-N
XLogP7.95
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.62
LogP ≤ 57.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-Methyl-2-(4-(2-methyl-3-(piperidin-1-yl)propyl)phenyl)propanoic acid
CID 137949073
(R)-4-(4'-(2-(2-Methylpyrrolidin-1-yl)ethyl)biphenyl-4-yl)butanoic Acid
CID 78321360
(R)-((R)-1-Methyl-piperidin-2-yl)-m-tolyl-acetic acid methyl ester
CID 44273085
(+/-)-threo-N-(2-Phenylethyl)methylphenidate
CID 52943716
(+/-)-threo-N-(6-Phenylhexyl)methylphenidate
CID 52945263
(+/-)-threo-N-(4-Phenylbutyl)methylphenidate
CID 52946144
(+/-)-threo-N-(3-Phenylpropyl)methylphenidate
CID 52948633
2-[(2S,3R)-1-(2,8-dimethylnonan-5-yl)-4,4-difluoro-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid
CID 24963625
2-[(2R,4S)-3,3-difluoro-1-[(1R)-4-methyl-1-[4-(trifluoromethyl)phenyl]pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
CID 24964342
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

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[3-(1-pentan-3-ylpiperidin-3-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid?
The IUPAC name of 4-methyl-2-[3-(1-pentan-3-ylpiperidin-3-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid (CID 25269767) is 4-methyl-2-[3-(1-pentan-3-ylpiperidin-3-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid.
What is the SMILES notation for 4-methyl-2-[3-(1-pentan-3-ylpiperidin-3-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid?
The canonical SMILES for 4-methyl-2-[3-(1-pentan-3-ylpiperidin-3-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid is CCC(CC)N1CCCC(c2cc(-c3ccc(C(F)(F)F)cc3)cc(C(CC(C)C)C(=O)O)c2)C1.
What is the InChIKey of 4-methyl-2-[3-(1-pentan-3-ylpiperidin-3-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid?
The InChIKey is KURHCRHNISUDOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38F3NO2/c1-5-26(6-2)33-13-7-8-21(18-33)23-15-22(20-9-11-25(12-10-20)29(30,31)32)16-24(17-23)27(28(34)35)14-19(3)4/h9-12,15-17,19,21,26-27H,5-8,13-14,18H2,1-4H3,(H,34,35).
What are the key properties of 4-methyl-2-[3-(1-pentan-3-ylpiperidin-3-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid?
4-methyl-2-[3-(1-pentan-3-ylpiperidin-3-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid has a molecular weight of 489.62 g/mol, XLogP of 7.95, 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-pentan-3-ylpiperidin-3-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid is sourced from PubChem (CID 25269767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).