4-[(1S)-1-[[(2R)-4,4-difluoro-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine-2-carbonyl]amino]ethyl]benzoic acid

C23H23F5N2O3 — CID 71204672

IUPAC4-[(1S)-1-[[(2R)-4,4-difluoro-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine-2-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)[C@H]1CC(F)(F)CCN1Cc1ccc(C(F)(F)F)cc1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C23H23F5N2O3/c1-14(16-4-6-17(7-5-16)21(32)33)29-20(31)19-12-22(24,25)10-11-30(19)13-15-2-8-18(9-3-15)23(26,27)28/h2-9,14,19H,10-13H2,1H3,(H,29,31)(H,32,33)/t14-,19+/m0/s1
InChIKeyBZOXFVHLFVKFJN-IFXJQAMLSA-N
MW470.44 g/mol
LogP4.88
Rot. Bonds6

About 4-[(1S)-1-[[(2R)-4,4-difluoro-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine-2-carbonyl]amino]ethyl]benzoic acid

4-[(1S)-1-[[(2R)-4,4-difluoro-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine-2-carbonyl]amino]ethyl]benzoic acid (PubChem CID 71204672) has the molecular formula C23H23F5N2O3 and a molecular weight of 470.44 g/mol. Its IUPAC name is 4-[(1S)-1-[[(2R)-4,4-difluoro-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine-2-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[(1S)-1-[[(2R)-4,4-difluoro-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine-2-carbonyl]amino]ethyl]benzoic acid
PubChem CID71204672
Molecular FormulaC23H23F5N2O3
Molecular Weight470.44 g/mol
Exact Mass470.16
IUPAC Name4-[(1S)-1-[[(2R)-4,4-difluoro-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine-2-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)[C@H]1CC(F)(F)CCN1Cc1ccc(C(F)(F)F)cc1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C23H23F5N2O3/c1-14(16-4-6-17(7-5-16)21(32)33)29-20(31)19-12-22(24,25)10-11-30(19)13-15-2-8-18(9-3-15)23(26,27)28/h2-9,14,19H,10-13H2,1H3,(H,29,31)(H,32,33)/t14-,19+/m0/s1
InChIKeyBZOXFVHLFVKFJN-IFXJQAMLSA-N
XLogP4.88
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.44
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[(2R)-4,4-difluoro-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine-2-carbonyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[(1S)-1-[[(2R)-4,4-difluoro-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine-2-carbonyl]amino]ethyl]benzoic acid (CID 71204672) is 4-[(1S)-1-[[(2R)-4,4-difluoro-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine-2-carbonyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[(1S)-1-[[(2R)-4,4-difluoro-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine-2-carbonyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[(1S)-1-[[(2R)-4,4-difluoro-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine-2-carbonyl]amino]ethyl]benzoic acid is C[C@H](NC(=O)[C@H]1CC(F)(F)CCN1Cc1ccc(C(F)(F)F)cc1)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(1S)-1-[[(2R)-4,4-difluoro-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine-2-carbonyl]amino]ethyl]benzoic acid?
The InChIKey is BZOXFVHLFVKFJN-IFXJQAMLSA-N. The full InChI is InChI=1S/C23H23F5N2O3/c1-14(16-4-6-17(7-5-16)21(32)33)29-20(31)19-12-22(24,25)10-11-30(19)13-15-2-8-18(9-3-15)23(26,27)28/h2-9,14,19H,10-13H2,1H3,(H,29,31)(H,32,33)/t14-,19+/m0/s1.
What are the key properties of 4-[(1S)-1-[[(2R)-4,4-difluoro-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine-2-carbonyl]amino]ethyl]benzoic acid?
4-[(1S)-1-[[(2R)-4,4-difluoro-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine-2-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 470.44 g/mol, XLogP of 4.88, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[[(2R)-4,4-difluoro-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine-2-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 71204672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).