(2R)-4-methyl-2-[3-[(3S,6R)-1-(3-methylbutyl)-6-(trifluoromethyl)piperidin-3-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid

C30H37F6NO2 — CID 25269423

IUPAC(2R)-4-methyl-2-[3-[(3S,6R)-1-(3-methylbutyl)-6-(trifluoromethyl)piperidin-3-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid
SMILESCC(C)CCN1C[C@H](c2cc(-c3ccc(C(F)(F)F)cc3)cc([C@@H](CC(C)C)C(=O)O)c2)CC[C@@H]1C(F)(F)F
InChIInChI=1S/C30H37F6NO2/c1-18(2)11-12-37-17-21(7-10-27(37)30(34,35)36)23-14-22(20-5-8-25(9-6-20)29(31,32)33)15-24(16-23)26(28(38)39)13-19(3)4/h5-6,8-9,14-16,18-19,21,26-27H,7,10-13,17H2,1-4H3,(H,38,39)/t21-,26-,27-/m1/s1
InChIKeyTYDFJZCWCPHSNP-SACAOSOOSA-N
MW557.62 g/mol
LogP8.74
Rot. Bonds9

About (2R)-4-methyl-2-[3-[(3S,6R)-1-(3-methylbutyl)-6-(trifluoromethyl)piperidin-3-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid

(2R)-4-methyl-2-[3-[(3S,6R)-1-(3-methylbutyl)-6-(trifluoromethyl)piperidin-3-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid (PubChem CID 25269423) has the molecular formula C30H37F6NO2 and a molecular weight of 557.62 g/mol. Its IUPAC name is (2R)-4-methyl-2-[3-[(3S,6R)-1-(3-methylbutyl)-6-(trifluoromethyl)piperidin-3-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid.

Molecular Properties

Compound Name(2R)-4-methyl-2-[3-[(3S,6R)-1-(3-methylbutyl)-6-(trifluoromethyl)piperidin-3-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid
PubChem CID25269423
Molecular FormulaC30H37F6NO2
Molecular Weight557.62 g/mol
Exact Mass557.27
IUPAC Name(2R)-4-methyl-2-[3-[(3S,6R)-1-(3-methylbutyl)-6-(trifluoromethyl)piperidin-3-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid
SMILESCC(C)CCN1C[C@H](c2cc(-c3ccc(C(F)(F)F)cc3)cc([C@@H](CC(C)C)C(=O)O)c2)CC[C@@H]1C(F)(F)F
InChIInChI=1S/C30H37F6NO2/c1-18(2)11-12-37-17-21(7-10-27(37)30(34,35)36)23-14-22(20-5-8-25(9-6-20)29(31,32)33)15-24(16-23)26(28(38)39)13-19(3)4/h5-6,8-9,14-16,18-19,21,26-27H,7,10-13,17H2,1-4H3,(H,38,39)/t21-,26-,27-/m1/s1
InChIKeyTYDFJZCWCPHSNP-SACAOSOOSA-N
XLogP8.74
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.62
LogP ≤ 58.74
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
(+/-)-threo-N-(6-Phenylhexyl)methylphenidate
CID 52945263
2-[(2S,3R)-4,4-difluoro-1-[(4R)-1,1,1-trifluoro-7,7-dimethyloctan-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid
CID 24963621
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
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

Frequently Asked Questions

What is the IUPAC name of (2R)-4-methyl-2-[3-[(3S,6R)-1-(3-methylbutyl)-6-(trifluoromethyl)piperidin-3-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid?
The IUPAC name of (2R)-4-methyl-2-[3-[(3S,6R)-1-(3-methylbutyl)-6-(trifluoromethyl)piperidin-3-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid (CID 25269423) is (2R)-4-methyl-2-[3-[(3S,6R)-1-(3-methylbutyl)-6-(trifluoromethyl)piperidin-3-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid.
What is the SMILES notation for (2R)-4-methyl-2-[3-[(3S,6R)-1-(3-methylbutyl)-6-(trifluoromethyl)piperidin-3-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid?
The canonical SMILES for (2R)-4-methyl-2-[3-[(3S,6R)-1-(3-methylbutyl)-6-(trifluoromethyl)piperidin-3-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid is CC(C)CCN1C[C@H](c2cc(-c3ccc(C(F)(F)F)cc3)cc([C@@H](CC(C)C)C(=O)O)c2)CC[C@@H]1C(F)(F)F.
What is the InChIKey of (2R)-4-methyl-2-[3-[(3S,6R)-1-(3-methylbutyl)-6-(trifluoromethyl)piperidin-3-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid?
The InChIKey is TYDFJZCWCPHSNP-SACAOSOOSA-N. The full InChI is InChI=1S/C30H37F6NO2/c1-18(2)11-12-37-17-21(7-10-27(37)30(34,35)36)23-14-22(20-5-8-25(9-6-20)29(31,32)33)15-24(16-23)26(28(38)39)13-19(3)4/h5-6,8-9,14-16,18-19,21,26-27H,7,10-13,17H2,1-4H3,(H,38,39)/t21-,26-,27-/m1/s1.
What are the key properties of (2R)-4-methyl-2-[3-[(3S,6R)-1-(3-methylbutyl)-6-(trifluoromethyl)piperidin-3-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid?
(2R)-4-methyl-2-[3-[(3S,6R)-1-(3-methylbutyl)-6-(trifluoromethyl)piperidin-3-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid has a molecular weight of 557.62 g/mol, XLogP of 8.74, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-methyl-2-[3-[(3S,6R)-1-(3-methylbutyl)-6-(trifluoromethyl)piperidin-3-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid is sourced from PubChem (CID 25269423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).