2-[(2S,4R)-1-[(3R)-6,6,6-trifluoro-1-(1-hydroxycyclohexyl)hexan-3-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid

C26H35F6NO3 — CID 59201269

IUPAC2-[(2S,4R)-1-[(3R)-6,6,6-trifluoro-1-(1-hydroxycyclohexyl)hexan-3-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
SMILESO=C(O)C[C@@H]1CCN([C@@H](CCC(F)(F)F)CCC2(O)CCCCC2)[C@H](c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C26H35F6NO3/c27-25(28,29)14-9-21(8-13-24(36)11-2-1-3-12-24)33-15-10-18(17-23(34)35)16-22(33)19-4-6-20(7-5-19)26(30,31)32/h4-7,18,21-22,36H,1-3,8-17H2,(H,34,35)/t18-,21-,22+/m1/s1
InChIKeyUICOJHOKRAYYGD-QIJUGHKUSA-N
MW523.56 g/mol
LogP7.12
Rot. Bonds9

About 2-[(2S,4R)-1-[(3R)-6,6,6-trifluoro-1-(1-hydroxycyclohexyl)hexan-3-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid

2-[(2S,4R)-1-[(3R)-6,6,6-trifluoro-1-(1-hydroxycyclohexyl)hexan-3-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid (PubChem CID 59201269) has the molecular formula C26H35F6NO3 and a molecular weight of 523.56 g/mol. Its IUPAC name is 2-[(2S,4R)-1-[(3R)-6,6,6-trifluoro-1-(1-hydroxycyclohexyl)hexan-3-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S,4R)-1-[(3R)-6,6,6-trifluoro-1-(1-hydroxycyclohexyl)hexan-3-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
PubChem CID59201269
Molecular FormulaC26H35F6NO3
Molecular Weight523.56 g/mol
Exact Mass523.25
IUPAC Name2-[(2S,4R)-1-[(3R)-6,6,6-trifluoro-1-(1-hydroxycyclohexyl)hexan-3-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
SMILESO=C(O)C[C@@H]1CCN([C@@H](CCC(F)(F)F)CCC2(O)CCCCC2)[C@H](c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C26H35F6NO3/c27-25(28,29)14-9-21(8-13-24(36)11-2-1-3-12-24)33-15-10-18(17-23(34)35)16-22(33)19-4-6-20(7-5-19)26(30,31)32/h4-7,18,21-22,36H,1-3,8-17H2,(H,34,35)/t18-,21-,22+/m1/s1
InChIKeyUICOJHOKRAYYGD-QIJUGHKUSA-N
XLogP7.12
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.56
LogP ≤ 57.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[(2S,4R)-1-[(3R)-6,6,6-trifluoro-1-(1-hydroxycyclohexyl)hexan-3-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2S,4R)-1-[(4R)-2,7-dimethyloctan-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
CID 59201231
2-[(2S,4R)-1-[(4S)-1,1,1-trifluoro-7-methyloct-7-en-5-yn-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
CID 59201210
cyclopropane;2-[2-[4-(trifluoromethyl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetic acid
CID 143215802
2-[(2S,4R)-1-[(3R)-8,8,8-trifluoro-1-trimethylsilyloctan-3-yl]-2-(4-trimethylsilylphenyl)piperidin-4-yl]acetic acid
CID 24965333
2-[1-[3-phenyl-1-[4-(trifluoromethyl)phenyl]propyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
CID 11592055
2-[(2S,4S)-2-[4-(trifluoromethyl)phenyl]-1-[(1R)-1-[4-(trifluoromethyl)phenyl]hexyl]piperidin-4-yl]acetic acid
CID 91569361
2-[(2S,4R)-2-(4-methylphenyl)-1-[(1R)-1-[4-(trifluoromethyl)phenyl]butyl]piperidin-4-yl]acetic acid
CID 70924559
2-[(2S,4R)-1-[(1R)-3-triethylsilyl-1-[4-(trifluoromethyl)phenyl]propyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
CID 59274668
2-[(2S,4R)-2-(4-propan-2-ylphenyl)-1-[(3R)-8,8,8-trifluoro-1-trimethylsilyloctan-3-yl]piperidin-4-yl]acetic acid
CID 24964983
2-[(2S,4R)-1-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
CID 87447335
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
2-[1-[1-[2,5-bis(trifluoromethyl)phenyl]butyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
CID 11548534

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4R)-1-[(3R)-6,6,6-trifluoro-1-(1-hydroxycyclohexyl)hexan-3-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[(2S,4R)-1-[(3R)-6,6,6-trifluoro-1-(1-hydroxycyclohexyl)hexan-3-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid (CID 59201269) is 2-[(2S,4R)-1-[(3R)-6,6,6-trifluoro-1-(1-hydroxycyclohexyl)hexan-3-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[(2S,4R)-1-[(3R)-6,6,6-trifluoro-1-(1-hydroxycyclohexyl)hexan-3-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[(2S,4R)-1-[(3R)-6,6,6-trifluoro-1-(1-hydroxycyclohexyl)hexan-3-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid is O=C(O)C[C@@H]1CCN([C@@H](CCC(F)(F)F)CCC2(O)CCCCC2)[C@H](c2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of 2-[(2S,4R)-1-[(3R)-6,6,6-trifluoro-1-(1-hydroxycyclohexyl)hexan-3-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid?
The InChIKey is UICOJHOKRAYYGD-QIJUGHKUSA-N. The full InChI is InChI=1S/C26H35F6NO3/c27-25(28,29)14-9-21(8-13-24(36)11-2-1-3-12-24)33-15-10-18(17-23(34)35)16-22(33)19-4-6-20(7-5-19)26(30,31)32/h4-7,18,21-22,36H,1-3,8-17H2,(H,34,35)/t18-,21-,22+/m1/s1.
What are the key properties of 2-[(2S,4R)-1-[(3R)-6,6,6-trifluoro-1-(1-hydroxycyclohexyl)hexan-3-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid?
2-[(2S,4R)-1-[(3R)-6,6,6-trifluoro-1-(1-hydroxycyclohexyl)hexan-3-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid has a molecular weight of 523.56 g/mol, XLogP of 7.12, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4R)-1-[(3R)-6,6,6-trifluoro-1-(1-hydroxycyclohexyl)hexan-3-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 59201269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).