[(1S)-2-[3,4-dimethyl-N-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]anilino]-2-oxo-1-phenylethyl]carbamic acid

C25H24F3N3O3 — CID 174614053

IUPAC[(1S)-2-[3,4-dimethyl-N-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]anilino]-2-oxo-1-phenylethyl]carbamic acid
SMILESCc1ccc(N(CCc2ccc(C(F)(F)F)cn2)C(=O)[C@@H](NC(=O)O)c2ccccc2)cc1C
InChIInChI=1S/C25H24F3N3O3/c1-16-8-11-21(14-17(16)2)31(13-12-20-10-9-19(15-29-20)25(26,27)28)23(32)22(30-24(33)34)18-6-4-3-5-7-18/h3-11,14-15,22,30H,12-13H2,1-2H3,(H,33,34)/t22-/m0/s1
InChIKeyORCLGTBBTKKRRJ-QFIPXVFZSA-N
MW471.48 g/mol
LogP5.30
Rot. Bonds7

About [(1S)-2-[3,4-dimethyl-N-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]anilino]-2-oxo-1-phenylethyl]carbamic acid

[(1S)-2-[3,4-dimethyl-N-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]anilino]-2-oxo-1-phenylethyl]carbamic acid (PubChem CID 174614053) has the molecular formula C25H24F3N3O3 and a molecular weight of 471.48 g/mol. Its IUPAC name is [(1S)-2-[3,4-dimethyl-N-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]anilino]-2-oxo-1-phenylethyl]carbamic acid.

Molecular Properties

Compound Name[(1S)-2-[3,4-dimethyl-N-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]anilino]-2-oxo-1-phenylethyl]carbamic acid
PubChem CID174614053
Molecular FormulaC25H24F3N3O3
Molecular Weight471.48 g/mol
Exact Mass471.18
IUPAC Name[(1S)-2-[3,4-dimethyl-N-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]anilino]-2-oxo-1-phenylethyl]carbamic acid
SMILESCc1ccc(N(CCc2ccc(C(F)(F)F)cn2)C(=O)[C@@H](NC(=O)O)c2ccccc2)cc1C
InChIInChI=1S/C25H24F3N3O3/c1-16-8-11-21(14-17(16)2)31(13-12-20-10-9-19(15-29-20)25(26,27)28)23(32)22(30-24(33)34)18-6-4-3-5-7-18/h3-11,14-15,22,30H,12-13H2,1-2H3,(H,33,34)/t22-/m0/s1
InChIKeyORCLGTBBTKKRRJ-QFIPXVFZSA-N
XLogP5.30
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.48
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [(1S)-2-[3,4-dimethyl-N-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]anilino]-2-oxo-1-phenylethyl]carbamic acid with MolForge

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Related Compounds

(2S)-2-amino-N-(3,4-dimethylphenyl)-N-[2-(5-methyl-2-pyridinyl)ethyl]-2-phenylacetamide
CID 44546437
2-amino-N-(3,4-dimethylphenyl)-2-phenyl-N-(2-pyridin-2-ylethyl)acetamide;hydrochloride
CID 66637635
2-amino-N-[2-[3,4-dimethyl-N-[2-(4-methylphenyl)ethyl]anilino]-2-oxo-1-phenylethyl]propanamide
CID 76569012
(2S)-2-(4-fluorophenyl)-2-hydroxy-N-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-N-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]acetamide
CID 66637331
(2R)-N-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)-2-(4-fluorophenyl)-2-hydroxy-N-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]acetamide
CID 66637478
N-(2,3-dihydro-1-benzofuran-5-yl)-2-(4-fluorophenyl)-2-hydroxy-N-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]acetamide
CID 44545501
tert-butyl N-[(1R)-2-[3,4-dimethyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]anilino]-2-oxo-1-thiophen-2-ylethyl]carbamate
CID 68935412
tert-butyl N-[1-[[2-[3,4-dimethyl-N-[2-(4-methylphenyl)ethyl]anilino]-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamate
CID 68795069
N-(3,4-dimethylphenyl)-2-hydroxy-N-[2-(3-methyl-1,2-oxazol-5-yl)ethyl]-2-phenylacetamide
CID 66637102
2-[[(1R)-1-(4-fluoro-3-methylphenyl)-3-[5-(trifluoromethyl)-2-pyridinyl]propyl]amino]-N-methyl-2-phenylacetamide
CID 68768464
[(4S)-5-[[2-[3,4-dimethyl-N-[2-(4-methylphenyl)ethyl]anilino]-2-oxo-1-phenylethyl]amino]-2,4-dimethyl-5-oxopentan-2-yl] carbamate
CID 151983503
2-hydroxy-2-phenyl-N-quinolin-6-yl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide
CID 66637338

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-[3,4-dimethyl-N-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]anilino]-2-oxo-1-phenylethyl]carbamic acid?
The IUPAC name of [(1S)-2-[3,4-dimethyl-N-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]anilino]-2-oxo-1-phenylethyl]carbamic acid (CID 174614053) is [(1S)-2-[3,4-dimethyl-N-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]anilino]-2-oxo-1-phenylethyl]carbamic acid.
What is the SMILES notation for [(1S)-2-[3,4-dimethyl-N-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]anilino]-2-oxo-1-phenylethyl]carbamic acid?
The canonical SMILES for [(1S)-2-[3,4-dimethyl-N-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]anilino]-2-oxo-1-phenylethyl]carbamic acid is Cc1ccc(N(CCc2ccc(C(F)(F)F)cn2)C(=O)[C@@H](NC(=O)O)c2ccccc2)cc1C.
What is the InChIKey of [(1S)-2-[3,4-dimethyl-N-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]anilino]-2-oxo-1-phenylethyl]carbamic acid?
The InChIKey is ORCLGTBBTKKRRJ-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H24F3N3O3/c1-16-8-11-21(14-17(16)2)31(13-12-20-10-9-19(15-29-20)25(26,27)28)23(32)22(30-24(33)34)18-6-4-3-5-7-18/h3-11,14-15,22,30H,12-13H2,1-2H3,(H,33,34)/t22-/m0/s1.
What are the key properties of [(1S)-2-[3,4-dimethyl-N-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]anilino]-2-oxo-1-phenylethyl]carbamic acid?
[(1S)-2-[3,4-dimethyl-N-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]anilino]-2-oxo-1-phenylethyl]carbamic acid has a molecular weight of 471.48 g/mol, XLogP of 5.30, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-[3,4-dimethyl-N-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]anilino]-2-oxo-1-phenylethyl]carbamic acid is sourced from PubChem (CID 174614053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).