[(2S)-1-[4-(1-benzyl-3-methylpyrazol-4-yl)-3-fluoroanilino]-1-oxo-3,3-diphenylpropan-2-yl] carbamate

C33H29FN4O3 — CID 175481292

IUPAC[(2S)-1-[4-(1-benzyl-3-methylpyrazol-4-yl)-3-fluoroanilino]-1-oxo-3,3-diphenylpropan-2-yl] carbamate
SMILESCc1nn(Cc2ccccc2)cc1-c1ccc(NC(=O)[C@@H](OC(N)=O)C(c2ccccc2)c2ccccc2)cc1F
InChIInChI=1S/C33H29FN4O3/c1-22-28(21-38(37-22)20-23-11-5-2-6-12-23)27-18-17-26(19-29(27)34)36-32(39)31(41-33(35)40)30(24-13-7-3-8-14-24)25-15-9-4-10-16-25/h2-19,21,30-31H,20H2,1H3,(H2,35,40)(H,36,39)/t31-/m0/s1
InChIKeyBWJTXRODUYEJKY-HKBQPEDESA-N
MW548.62 g/mol
LogP6.28
Rot. Bonds9

About [(2S)-1-[4-(1-benzyl-3-methylpyrazol-4-yl)-3-fluoroanilino]-1-oxo-3,3-diphenylpropan-2-yl] carbamate

[(2S)-1-[4-(1-benzyl-3-methylpyrazol-4-yl)-3-fluoroanilino]-1-oxo-3,3-diphenylpropan-2-yl] carbamate (PubChem CID 175481292) has the molecular formula C33H29FN4O3 and a molecular weight of 548.62 g/mol. Its IUPAC name is [(2S)-1-[4-(1-benzyl-3-methylpyrazol-4-yl)-3-fluoroanilino]-1-oxo-3,3-diphenylpropan-2-yl] carbamate.

Molecular Properties

Compound Name[(2S)-1-[4-(1-benzyl-3-methylpyrazol-4-yl)-3-fluoroanilino]-1-oxo-3,3-diphenylpropan-2-yl] carbamate
PubChem CID175481292
Molecular FormulaC33H29FN4O3
Molecular Weight548.62 g/mol
Exact Mass548.22
IUPAC Name[(2S)-1-[4-(1-benzyl-3-methylpyrazol-4-yl)-3-fluoroanilino]-1-oxo-3,3-diphenylpropan-2-yl] carbamate
SMILESCc1nn(Cc2ccccc2)cc1-c1ccc(NC(=O)[C@@H](OC(N)=O)C(c2ccccc2)c2ccccc2)cc1F
InChIInChI=1S/C33H29FN4O3/c1-22-28(21-38(37-22)20-23-11-5-2-6-12-23)27-18-17-26(19-29(27)34)36-32(39)31(41-33(35)40)30(24-13-7-3-8-14-24)25-15-9-4-10-16-25/h2-19,21,30-31H,20H2,1H3,(H2,35,40)(H,36,39)/t31-/m0/s1
InChIKeyBWJTXRODUYEJKY-HKBQPEDESA-N
XLogP6.28
TPSA99.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.62
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[1-[4-(1-benzyl-3-methylpyrazol-4-yl)-3-fluoroanilino]-1-oxo-3,3-diphenylpropan-2-yl] carbamate
CID 175481293
(2S)-2-amino-N-[4-(2,5-dimethyl-4-pyridinyl)-3-fluorophenyl]-3,3-diphenylpropanamide;dihydrochloride
CID 167525917
(2S)-2-amino-N-[3-fluoro-4-(1-methyl-6-oxopyridazin-3-yl)phenyl]-3,3-diphenylpropanamide;hydrochloride
CID 167525726
N-[(2S)-1-[4-(1-benzyl-6-oxo-2-pyridinyl)-3-fluoroanilino]-1-oxo-3,3-diphenylpropan-2-yl]-2-methylpyrazole-3-carboxamide
CID 167525909
(2S)-2-amino-N-[3-fluoro-4-(1-methyl-2-oxopyrimidin-5-yl)phenyl]-3,3-diphenylpropanamide;hydrochloride
CID 167525840
(2S)-2-amino-N-[3-fluoro-4-(3-fluoro-5-methoxy-4-pyridinyl)phenyl]-3,3-diphenylpropanamide
CID 167525844
1-benzyl-N-(3-chloro-4-fluorophenyl)triazole-4-carboxamide
CID 18146618
1-benzyl-5-chloro-N-(4-chloro-3-fluorophenyl)-3-methylpyrazole-4-carboxamide
CID 55796545
2-[(E)-(1-amino-2-phenylethylidene)amino]oxy-N-(3-fluoro-4-methylphenyl)propanamide
CID 60548275
N-[1-[3-methoxy-4-[3-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]-2-methylpyrazole-3-carboxamide
CID 175155608
2-ethyl-N-[(2S)-1-[3-fluoro-4-(5-methyl-1H-pyrazol-4-yl)anilino]-1-oxo-3,3-diphenylpropan-2-yl]pyrazole-3-carboxamide
CID 162362485
N-(3-fluoro-4-methylphenyl)-2,2-diphenylacetamide
CID 676006

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[4-(1-benzyl-3-methylpyrazol-4-yl)-3-fluoroanilino]-1-oxo-3,3-diphenylpropan-2-yl] carbamate?
The IUPAC name of [(2S)-1-[4-(1-benzyl-3-methylpyrazol-4-yl)-3-fluoroanilino]-1-oxo-3,3-diphenylpropan-2-yl] carbamate (CID 175481292) is [(2S)-1-[4-(1-benzyl-3-methylpyrazol-4-yl)-3-fluoroanilino]-1-oxo-3,3-diphenylpropan-2-yl] carbamate.
What is the SMILES notation for [(2S)-1-[4-(1-benzyl-3-methylpyrazol-4-yl)-3-fluoroanilino]-1-oxo-3,3-diphenylpropan-2-yl] carbamate?
The canonical SMILES for [(2S)-1-[4-(1-benzyl-3-methylpyrazol-4-yl)-3-fluoroanilino]-1-oxo-3,3-diphenylpropan-2-yl] carbamate is Cc1nn(Cc2ccccc2)cc1-c1ccc(NC(=O)[C@@H](OC(N)=O)C(c2ccccc2)c2ccccc2)cc1F.
What is the InChIKey of [(2S)-1-[4-(1-benzyl-3-methylpyrazol-4-yl)-3-fluoroanilino]-1-oxo-3,3-diphenylpropan-2-yl] carbamate?
The InChIKey is BWJTXRODUYEJKY-HKBQPEDESA-N. The full InChI is InChI=1S/C33H29FN4O3/c1-22-28(21-38(37-22)20-23-11-5-2-6-12-23)27-18-17-26(19-29(27)34)36-32(39)31(41-33(35)40)30(24-13-7-3-8-14-24)25-15-9-4-10-16-25/h2-19,21,30-31H,20H2,1H3,(H2,35,40)(H,36,39)/t31-/m0/s1.
What are the key properties of [(2S)-1-[4-(1-benzyl-3-methylpyrazol-4-yl)-3-fluoroanilino]-1-oxo-3,3-diphenylpropan-2-yl] carbamate?
[(2S)-1-[4-(1-benzyl-3-methylpyrazol-4-yl)-3-fluoroanilino]-1-oxo-3,3-diphenylpropan-2-yl] carbamate has a molecular weight of 548.62 g/mol, XLogP of 6.28, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[4-(1-benzyl-3-methylpyrazol-4-yl)-3-fluoroanilino]-1-oxo-3,3-diphenylpropan-2-yl] carbamate is sourced from PubChem (CID 175481292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).