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

C24H22F9NO2 — CID 87447335

IUPAC2-[(2S,4R)-1-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
SMILESC[C@@H](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/C24H22F9NO2/c1-13(18-12-17(23(28,29)30)6-7-19(18)24(31,32)33)34-9-8-14(11-21(35)36)10-20(34)15-2-4-16(5-3-15)22(25,26)27/h2-7,12-14,20H,8-11H2,1H3,(H,35,36)/t13-,14+,20-/m0/s1
InChIKeyFBBWIMDVJKXYCX-MNVSYLFESA-N
MW527.43 g/mol
LogP7.73
Rot. Bonds5

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

2-[(2S,4R)-1-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid (PubChem CID 87447335) has the molecular formula C24H22F9NO2 and a molecular weight of 527.43 g/mol. Its IUPAC name is 2-[(2S,4R)-1-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S,4R)-1-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
PubChem CID87447335
Molecular FormulaC24H22F9NO2
Molecular Weight527.43 g/mol
Exact Mass527.15
IUPAC Name2-[(2S,4R)-1-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
SMILESC[C@@H](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/C24H22F9NO2/c1-13(18-12-17(23(28,29)30)6-7-19(18)24(31,32)33)34-9-8-14(11-21(35)36)10-20(34)15-2-4-16(5-3-15)22(25,26)27/h2-7,12-14,20H,8-11H2,1H3,(H,35,36)/t13-,14+,20-/m0/s1
InChIKeyFBBWIMDVJKXYCX-MNVSYLFESA-N
XLogP7.73
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.43
LogP ≤ 57.73
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-[1-[2,5-bis(trifluoromethyl)phenyl]butyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
CID 91050738
methyl 2-[(2S,4S)-1-[(1R)-1-[2,5-bis(trifluoromethyl)phenyl]-4-methylpent-2-enyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate
CID 90966377
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-[(Z)-4-methyl-1-[4-(trifluoromethyl)phenyl]pent-2-enyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
CID 143215892
ethyl 2-[(2S,4R)-2-(4-methylphenyl)-1-[1-[2-methyl-5-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]acetate
CID 70327773
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-[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-[(1R)-3-triethylsilyl-1-[4-(trifluoromethyl)phenyl]propyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
CID 59274668
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-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[(2S,4R)-1-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid (CID 87447335) is 2-[(2S,4R)-1-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[(2S,4R)-1-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[(2S,4R)-1-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid is C[C@@H](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-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid?
The InChIKey is FBBWIMDVJKXYCX-MNVSYLFESA-N. The full InChI is InChI=1S/C24H22F9NO2/c1-13(18-12-17(23(28,29)30)6-7-19(18)24(31,32)33)34-9-8-14(11-21(35)36)10-20(34)15-2-4-16(5-3-15)22(25,26)27/h2-7,12-14,20H,8-11H2,1H3,(H,35,36)/t13-,14+,20-/m0/s1.
What are the key properties of 2-[(2S,4R)-1-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid?
2-[(2S,4R)-1-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid has a molecular weight of 527.43 g/mol, XLogP of 7.73, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4R)-1-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 87447335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).