2-[(2R,4S)-3,3-difluoro-1-[(1R)-4-methyl-1-[4-(trifluoromethyl)phenyl]pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid

C27H29F8NO2 — CID 24964342

IUPAC2-[(2R,4S)-3,3-difluoro-1-[(1R)-4-methyl-1-[4-(trifluoromethyl)phenyl]pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
SMILESCC(C)CC[C@H](c1ccc(C(F)(F)F)cc1)N1CC[C@@H](CC(=O)O)C(F)(F)[C@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H29F8NO2/c1-16(2)3-12-22(17-4-8-19(9-5-17)26(30,31)32)36-14-13-21(15-23(37)38)25(28,29)24(36)18-6-10-20(11-7-18)27(33,34)35/h4-11,16,21-22,24H,3,12-15H2,1-2H3,(H,37,38)/t21-,22+,24+/m0/s1
InChIKeyIXJFVESNZKJMSK-WMTXJRDZSA-N
MW551.52 g/mol
LogP8.37
Rot. Bonds8

About 2-[(2R,4S)-3,3-difluoro-1-[(1R)-4-methyl-1-[4-(trifluoromethyl)phenyl]pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid

2-[(2R,4S)-3,3-difluoro-1-[(1R)-4-methyl-1-[4-(trifluoromethyl)phenyl]pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid (PubChem CID 24964342) has the molecular formula C27H29F8NO2 and a molecular weight of 551.52 g/mol. Its IUPAC name is 2-[(2R,4S)-3,3-difluoro-1-[(1R)-4-methyl-1-[4-(trifluoromethyl)phenyl]pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(2R,4S)-3,3-difluoro-1-[(1R)-4-methyl-1-[4-(trifluoromethyl)phenyl]pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
PubChem CID24964342
Molecular FormulaC27H29F8NO2
Molecular Weight551.52 g/mol
Exact Mass551.21
IUPAC Name2-[(2R,4S)-3,3-difluoro-1-[(1R)-4-methyl-1-[4-(trifluoromethyl)phenyl]pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
SMILESCC(C)CC[C@H](c1ccc(C(F)(F)F)cc1)N1CC[C@@H](CC(=O)O)C(F)(F)[C@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H29F8NO2/c1-16(2)3-12-22(17-4-8-19(9-5-17)26(30,31)32)36-14-13-21(15-23(37)38)25(28,29)24(36)18-6-10-20(11-7-18)27(33,34)35/h4-11,16,21-22,24H,3,12-15H2,1-2H3,(H,37,38)/t21-,22+,24+/m0/s1
InChIKeyIXJFVESNZKJMSK-WMTXJRDZSA-N
XLogP8.37
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.52
LogP ≤ 58.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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-2-[4-(trifluoromethyl)phenyl]-1-[(3S)-6,6,6-trifluoro-1-trimethylsilylhexan-3-yl]piperidin-4-yl]acetic acid
CID 24964343
{(2R,4S)-1-[(1R)-4,4-dimethyl-1-(3,3,3-trifluoropropyl)pentyl]-3,3-difluoro-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl}acetic acid
CID 24964696
4-Methyl-2-[3-[1-(3-methylbutyl)-6-(trifluoromethyl)piperidin-2-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid
CID 25229643
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

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4S)-3,3-difluoro-1-[(1R)-4-methyl-1-[4-(trifluoromethyl)phenyl]pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid?
The IUPAC name of 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) is 2-[(2R,4S)-3,3-difluoro-1-[(1R)-4-methyl-1-[4-(trifluoromethyl)phenyl]pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[(2R,4S)-3,3-difluoro-1-[(1R)-4-methyl-1-[4-(trifluoromethyl)phenyl]pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[(2R,4S)-3,3-difluoro-1-[(1R)-4-methyl-1-[4-(trifluoromethyl)phenyl]pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid is CC(C)CC[C@H](c1ccc(C(F)(F)F)cc1)N1CC[C@@H](CC(=O)O)C(F)(F)[C@H]1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[(2R,4S)-3,3-difluoro-1-[(1R)-4-methyl-1-[4-(trifluoromethyl)phenyl]pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid?
The InChIKey is IXJFVESNZKJMSK-WMTXJRDZSA-N. The full InChI is InChI=1S/C27H29F8NO2/c1-16(2)3-12-22(17-4-8-19(9-5-17)26(30,31)32)36-14-13-21(15-23(37)38)25(28,29)24(36)18-6-10-20(11-7-18)27(33,34)35/h4-11,16,21-22,24H,3,12-15H2,1-2H3,(H,37,38)/t21-,22+,24+/m0/s1.
What are the key properties of 2-[(2R,4S)-3,3-difluoro-1-[(1R)-4-methyl-1-[4-(trifluoromethyl)phenyl]pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid?
2-[(2R,4S)-3,3-difluoro-1-[(1R)-4-methyl-1-[4-(trifluoromethyl)phenyl]pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid has a molecular weight of 551.52 g/mol, XLogP of 8.37, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,4S)-3,3-difluoro-1-[(1R)-4-methyl-1-[4-(trifluoromethyl)phenyl]pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 24964342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).