2-[(2S,4R)-1-[1-[2,5-bis(trifluoromethyl)phenyl]butyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid

C26H26F9NO2 — CID 91050738

IUPAC2-[(2S,4R)-1-[1-[2,5-bis(trifluoromethyl)phenyl]butyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
SMILESCCCC(c1cc(C(F)(F)F)ccc1C(F)(F)F)N1CC[C@@H](CC(=O)O)C[C@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H26F9NO2/c1-2-3-21(19-14-18(25(30,31)32)8-9-20(19)26(33,34)35)36-11-10-15(13-23(37)38)12-22(36)16-4-6-17(7-5-16)24(27,28)29/h4-9,14-15,21-22H,2-3,10-13H2,1H3,(H,37,38)/t15-,21?,22+/m1/s1
InChIKeyGOBDYILSSSSESL-XVWGVMGSSA-N
MW555.48 g/mol
LogP8.51
Rot. Bonds7

About 2-[(2S,4R)-1-[1-[2,5-bis(trifluoromethyl)phenyl]butyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid

2-[(2S,4R)-1-[1-[2,5-bis(trifluoromethyl)phenyl]butyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid (PubChem CID 91050738) has the molecular formula C26H26F9NO2 and a molecular weight of 555.48 g/mol. Its IUPAC name is 2-[(2S,4R)-1-[1-[2,5-bis(trifluoromethyl)phenyl]butyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S,4R)-1-[1-[2,5-bis(trifluoromethyl)phenyl]butyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
PubChem CID91050738
Molecular FormulaC26H26F9NO2
Molecular Weight555.48 g/mol
Exact Mass555.18
IUPAC Name2-[(2S,4R)-1-[1-[2,5-bis(trifluoromethyl)phenyl]butyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
SMILESCCCC(c1cc(C(F)(F)F)ccc1C(F)(F)F)N1CC[C@@H](CC(=O)O)C[C@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H26F9NO2/c1-2-3-21(19-14-18(25(30,31)32)8-9-20(19)26(33,34)35)36-11-10-15(13-23(37)38)12-22(36)16-4-6-17(7-5-16)24(27,28)29/h4-9,14-15,21-22H,2-3,10-13H2,1H3,(H,37,38)/t15-,21?,22+/m1/s1
InChIKeyGOBDYILSSSSESL-XVWGVMGSSA-N
XLogP8.51
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.48
LogP ≤ 58.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[1-[1-[2,5-bis(trifluoromethyl)phenyl]butyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
CID 11548534
2-[(2S,4R)-1-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
CID 87447335
(4S)-1-[1-[2,5-bis(trifluoromethyl)phenyl]butyl]-4-methyl-2-[4-(trifluoromethyl)phenyl]piperidine
CID 152880581
2-[(2S,4R)-2-(4-methylphenyl)-1-[(1R)-1-[4-(trifluoromethyl)phenyl]butyl]piperidin-4-yl]acetic acid
CID 70924559
2-[(2S,4S)-2-[4-(trifluoromethyl)phenyl]-1-[(1R)-1-[4-(trifluoromethyl)phenyl]hexyl]piperidin-4-yl]acetic acid
CID 91569361
2-[(2S,4R)-1-[1-[2,5-bis(trifluoromethyl)phenyl]-4-methylpentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]butanoic acid
CID 87679123
2-[(2S,4R)-1-[(1R)-3-triethylsilyl-1-[4-(trifluoromethyl)phenyl]propyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
CID 59274668
2-[1-[1-(2,4-dichlorophenyl)-4-methylpent-4-enyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
CID 11720456
2-[1-[3-phenyl-1-[4-(trifluoromethyl)phenyl]propyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
CID 11592055
2-[(4R)-1-[(1R)-4-methyl-1-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
CID 162582413
2-[(2S,4R)-1-[(4R)-2,7-dimethyloctan-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
CID 59201231
2-[1-[1-(4-formylphenyl)-4-methylpentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
CID 87447698

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4R)-1-[1-[2,5-bis(trifluoromethyl)phenyl]butyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[(2S,4R)-1-[1-[2,5-bis(trifluoromethyl)phenyl]butyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid (CID 91050738) is 2-[(2S,4R)-1-[1-[2,5-bis(trifluoromethyl)phenyl]butyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[(2S,4R)-1-[1-[2,5-bis(trifluoromethyl)phenyl]butyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[(2S,4R)-1-[1-[2,5-bis(trifluoromethyl)phenyl]butyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid is CCCC(c1cc(C(F)(F)F)ccc1C(F)(F)F)N1CC[C@@H](CC(=O)O)C[C@H]1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[(2S,4R)-1-[1-[2,5-bis(trifluoromethyl)phenyl]butyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid?
The InChIKey is GOBDYILSSSSESL-XVWGVMGSSA-N. The full InChI is InChI=1S/C26H26F9NO2/c1-2-3-21(19-14-18(25(30,31)32)8-9-20(19)26(33,34)35)36-11-10-15(13-23(37)38)12-22(36)16-4-6-17(7-5-16)24(27,28)29/h4-9,14-15,21-22H,2-3,10-13H2,1H3,(H,37,38)/t15-,21?,22+/m1/s1.
What are the key properties of 2-[(2S,4R)-1-[1-[2,5-bis(trifluoromethyl)phenyl]butyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid?
2-[(2S,4R)-1-[1-[2,5-bis(trifluoromethyl)phenyl]butyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid has a molecular weight of 555.48 g/mol, XLogP of 8.51, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4R)-1-[1-[2,5-bis(trifluoromethyl)phenyl]butyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 91050738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).