2-[(2S,4R)-1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]propanoic acid

C23H22ClF6NO2 — CID 87678219

IUPAC2-[(2S,4R)-1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]propanoic acid
SMILESCC(C(=O)O)[C@@H]1CCN(Cc2cc(C(F)(F)F)ccc2Cl)[C@H](c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C23H22ClF6NO2/c1-13(21(32)33)15-8-9-31(12-16-10-18(23(28,29)30)6-7-19(16)24)20(11-15)14-2-4-17(5-3-14)22(25,26)27/h2-7,10,13,15,20H,8-9,11-12H2,1H3,(H,32,33)/t13?,15-,20+/m1/s1
InChIKeyZAVYASSCLCYIGE-LTWKLWEGSA-N
MW493.88 g/mol
LogP7.05
Rot. Bonds5

About 2-[(2S,4R)-1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]propanoic acid

2-[(2S,4R)-1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]propanoic acid (PubChem CID 87678219) has the molecular formula C23H22ClF6NO2 and a molecular weight of 493.88 g/mol. Its IUPAC name is 2-[(2S,4R)-1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]propanoic acid.

Molecular Properties

Compound Name2-[(2S,4R)-1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]propanoic acid
PubChem CID87678219
Molecular FormulaC23H22ClF6NO2
Molecular Weight493.88 g/mol
Exact Mass493.12
IUPAC Name2-[(2S,4R)-1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]propanoic acid
SMILESCC(C(=O)O)[C@@H]1CCN(Cc2cc(C(F)(F)F)ccc2Cl)[C@H](c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C23H22ClF6NO2/c1-13(21(32)33)15-8-9-31(12-16-10-18(23(28,29)30)6-7-19(16)24)20(11-15)14-2-4-17(5-3-14)22(25,26)27/h2-7,10,13,15,20H,8-9,11-12H2,1H3,(H,32,33)/t13?,15-,20+/m1/s1
InChIKeyZAVYASSCLCYIGE-LTWKLWEGSA-N
XLogP7.05
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.88
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2S,4R)-1-[[2-propyl-5-(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]propanoic acid
CID 87678459
methyl (2S)-2-[(2R,4S)-1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]pentanoate
CID 87681108
(2R,4S)-1-[(4-propan-2-ylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
CID 140522657
3-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]propanoic acid
CID 76697329
2-methylbutane;2-[1-[[4-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
CID 143215767
methyl 3-[(2S,4R)-1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]propanoate
CID 91259900
2-methylbutane;methyl 2-[2-[4-(trifluoromethyl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetate
CID 143215711
cyclopropane;2-[2-[4-(trifluoromethyl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetic acid
CID 143215802
2-[(2S,4R)-1-[1-[2,5-bis(trifluoromethyl)phenyl]-4-methylpentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]butanoic acid
CID 87679123
2-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
CID 143215726
2-[2-[4-(trifluoromethyl)phenyl]-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetic acid
CID 76697399
2-[(2S,4R)-2-[4-(trifluoromethyl)phenyl]-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetic acid
CID 87448368

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4R)-1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]propanoic acid?
The IUPAC name of 2-[(2S,4R)-1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]propanoic acid (CID 87678219) is 2-[(2S,4R)-1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]propanoic acid.
What is the SMILES notation for 2-[(2S,4R)-1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]propanoic acid?
The canonical SMILES for 2-[(2S,4R)-1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]propanoic acid is CC(C(=O)O)[C@@H]1CCN(Cc2cc(C(F)(F)F)ccc2Cl)[C@H](c2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of 2-[(2S,4R)-1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]propanoic acid?
The InChIKey is ZAVYASSCLCYIGE-LTWKLWEGSA-N. The full InChI is InChI=1S/C23H22ClF6NO2/c1-13(21(32)33)15-8-9-31(12-16-10-18(23(28,29)30)6-7-19(16)24)20(11-15)14-2-4-17(5-3-14)22(25,26)27/h2-7,10,13,15,20H,8-9,11-12H2,1H3,(H,32,33)/t13?,15-,20+/m1/s1.
What are the key properties of 2-[(2S,4R)-1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]propanoic acid?
2-[(2S,4R)-1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]propanoic acid has a molecular weight of 493.88 g/mol, XLogP of 7.05, 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-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]propanoic acid is sourced from PubChem (CID 87678219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).