(2S)-2-phenyl-2-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]acetic acid

C16H18F3NO3 — CID 119372712

IUPAC(2S)-2-phenyl-2-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]acetic acid
SMILESO=C(N[C@H](C(=O)O)c1ccccc1)C1CCCC(C(F)(F)F)C1
InChIInChI=1S/C16H18F3NO3/c17-16(18,19)12-8-4-7-11(9-12)14(21)20-13(15(22)23)10-5-2-1-3-6-10/h1-3,5-6,11-13H,4,7-9H2,(H,20,21)(H,22,23)/t11?,12?,13-/m0/s1
InChIKeyIGLFFVSVWLOYLD-BPCQOVAHSA-N
MW329.32 g/mol
LogP3.30
Rot. Bonds4

About (2S)-2-phenyl-2-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]acetic acid

(2S)-2-phenyl-2-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]acetic acid (PubChem CID 119372712) has the molecular formula C16H18F3NO3 and a molecular weight of 329.32 g/mol. Its IUPAC name is (2S)-2-phenyl-2-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]acetic acid.

Molecular Properties

Compound Name(2S)-2-phenyl-2-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]acetic acid
PubChem CID119372712
Molecular FormulaC16H18F3NO3
Molecular Weight329.32 g/mol
Exact Mass329.12
IUPAC Name(2S)-2-phenyl-2-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]acetic acid
SMILESO=C(N[C@H](C(=O)O)c1ccccc1)C1CCCC(C(F)(F)F)C1
InChIInChI=1S/C16H18F3NO3/c17-16(18,19)12-8-4-7-11(9-12)14(21)20-13(15(22)23)10-5-2-1-3-6-10/h1-3,5-6,11-13H,4,7-9H2,(H,20,21)(H,22,23)/t11?,12?,13-/m0/s1
InChIKeyIGLFFVSVWLOYLD-BPCQOVAHSA-N
XLogP3.30
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.32
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-(cyclooctanecarbonylamino)-2-phenylacetic acid
CID 65018923
(2R)-2-phenyl-2-[[1-(2,2,2-trifluoroethyl)piperidine-3-carbonyl]amino]acetic acid
CID 119367956
(2R)-2-[[4-(cyclopentanecarbonylamino)cyclohexanecarbonyl]amino]-2-phenylacetic acid
CID 119368013
(2S)-2-(oxane-4-carbonylamino)-2-phenylacetic acid
CID 28778740
(2S)-2-phenyl-2-[[1-(pyrrolidine-1-carbonyl)piperidine-4-carbonyl]amino]acetic acid
CID 119372610
N-(4-formylphenyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 106912255
2-[(2-aminocyclopentanecarbonyl)amino]-2-phenylacetic acid
CID 64822644
2-[[(3R,5S)-3,5-bis[(2-methoxy-2-oxo-1-phenylethyl)carbamoyl]cyclohexanecarbonyl]amino]-2-phenylacetic acid
CID 122202039
(2R)-2-[[(3S)-1-carbamoylpiperidine-3-carbonyl]amino]-2-phenylacetic acid
CID 125148264
trans-(1S,3S)-N-(2-cyanophenyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 95568627
(2R)-2-[(2-cyclopropylcyclopropanecarbonyl)amino]-2-phenylacetic acid
CID 119367879
2-[(1,1-dioxothiane-2-carbonyl)amino]-2-phenylacetic acid
CID 104517425

Frequently Asked Questions

What is the IUPAC name of (2S)-2-phenyl-2-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]acetic acid?
The IUPAC name of (2S)-2-phenyl-2-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]acetic acid (CID 119372712) is (2S)-2-phenyl-2-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]acetic acid.
What is the SMILES notation for (2S)-2-phenyl-2-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]acetic acid?
The canonical SMILES for (2S)-2-phenyl-2-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]acetic acid is O=C(N[C@H](C(=O)O)c1ccccc1)C1CCCC(C(F)(F)F)C1.
What is the InChIKey of (2S)-2-phenyl-2-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]acetic acid?
The InChIKey is IGLFFVSVWLOYLD-BPCQOVAHSA-N. The full InChI is InChI=1S/C16H18F3NO3/c17-16(18,19)12-8-4-7-11(9-12)14(21)20-13(15(22)23)10-5-2-1-3-6-10/h1-3,5-6,11-13H,4,7-9H2,(H,20,21)(H,22,23)/t11?,12?,13-/m0/s1.
What are the key properties of (2S)-2-phenyl-2-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]acetic acid?
(2S)-2-phenyl-2-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]acetic acid has a molecular weight of 329.32 g/mol, XLogP of 3.30, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-phenyl-2-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]acetic acid is sourced from PubChem (CID 119372712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).