1-(4-chlorophenyl)-N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-1-oxo-3-phenylpropan-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide

C29H27ClF3N5O3 — CID 11261773

IUPAC1-(4-chlorophenyl)-N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-1-oxo-3-phenylpropan-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCOc1ccc(NCCNC(=O)[C@H](Cc2ccccc2)NC(=O)c2cnn(-c3ccc(Cl)cc3)c2C(F)(F)F)cc1
InChIInChI=1S/C29H27ClF3N5O3/c1-41-23-13-9-21(10-14-23)34-15-16-35-28(40)25(17-19-5-3-2-4-6-19)37-27(39)24-18-36-38(26(24)29(31,32)33)22-11-7-20(30)8-12-22/h2-14,18,25,34H,15-17H2,1H3,(H,35,40)(H,37,39)/t25-/m0/s1
InChIKeyHROSRWXVGNGZPF-VWLOTQADSA-N
MW586.01 g/mol
LogP5.12
Rot. Bonds11

About 1-(4-chlorophenyl)-N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-1-oxo-3-phenylpropan-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide

1-(4-chlorophenyl)-N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-1-oxo-3-phenylpropan-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 11261773) has the molecular formula C29H27ClF3N5O3 and a molecular weight of 586.01 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-1-oxo-3-phenylpropan-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-1-oxo-3-phenylpropan-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID11261773
Molecular FormulaC29H27ClF3N5O3
Molecular Weight586.01 g/mol
Exact Mass585.18
IUPAC Name1-(4-chlorophenyl)-N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-1-oxo-3-phenylpropan-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCOc1ccc(NCCNC(=O)[C@H](Cc2ccccc2)NC(=O)c2cnn(-c3ccc(Cl)cc3)c2C(F)(F)F)cc1
InChIInChI=1S/C29H27ClF3N5O3/c1-41-23-13-9-21(10-14-23)34-15-16-35-28(40)25(17-19-5-3-2-4-6-19)37-27(39)24-18-36-38(26(24)29(31,32)33)22-11-7-20(30)8-12-22/h2-14,18,25,34H,15-17H2,1H3,(H,35,40)(H,37,39)/t25-/m0/s1
InChIKeyHROSRWXVGNGZPF-VWLOTQADSA-N
XLogP5.12
TPSA97.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.01
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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3-(4-chlorophenyl)-N-(4-methoxyphenyl)-1-phenyl-1H-pyrazole-4-carboxamide
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N-(4-methoxyphenyl)-3-(4-methylphenyl)-1-phenyl-1H-pyrazole-4-carboxamide
CID 1340223
N-{3-(4-Chloro-2-methyl-2H-pyrazol-3-yl)-4-[2-(3-oxo-piperazin-1-yl)-ethoxy]-phenyl}-3-trifluoromethyl-benzamide
CID 46833370
1-(4-Chlorophenyl)-N-(2-{[(4-ethoxyphenyl)carbonyl]amino}ethyl)-3-(trifluoromethyl)-1Hpyrazole-4-carboxamide
CID 46884918
1-(4-Ethoxyphenyl)-N-(2-{[(4-ethoxyphenyl)carbonyl]amino}ethyl)-3-(trifluoromethyl)-1Hpyrazole-4-carboxamide
CID 46884919
N-(4-ethoxyphenyl)-1,3-diphenyl-1H-pyrazole-4-carboxamide
CID 7947603
tert-butyl 4-{4-[(3-chloro-4-methoxyphenyl)carbamoyl]-1-(2,4-difluorophenyl)-1H-pyrazol-5-yl}piperidine-1-carboxylate
CID 16024038
2-[2-(4-Chlorophenyl)-3,7-dimethyl-4-oxo-2H,4H,5H-pyrazolo[3,4-D]pyridazin-5-YL]-N-[(2-methoxyphenyl)methyl]acetamide
CID 16030132
2-[2-(4-chlorophenyl)-3,7-dimethyl-4-oxopyrazolo[3,4-d]pyridazin-5-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 16030135
(E)-3-[3-(4-fluorophenyl)-1-phenyl-pyrazol-4-yl]-N-[2-keto-2-(p-anisidino)ethyl]-N-methyl-acrylamide
CID 16546564
5-chloro-N-[2-(4-methoxyanilino)-2-oxoethyl]-N,3-dimethyl-1-phenylpyrazole-4-carboxamide
CID 24980313

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-1-oxo-3-phenylpropan-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of 1-(4-chlorophenyl)-N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-1-oxo-3-phenylpropan-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 11261773) is 1-(4-chlorophenyl)-N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-1-oxo-3-phenylpropan-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-(4-chlorophenyl)-N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-1-oxo-3-phenylpropan-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-(4-chlorophenyl)-N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-1-oxo-3-phenylpropan-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide is COc1ccc(NCCNC(=O)[C@H](Cc2ccccc2)NC(=O)c2cnn(-c3ccc(Cl)cc3)c2C(F)(F)F)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-1-oxo-3-phenylpropan-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is HROSRWXVGNGZPF-VWLOTQADSA-N. The full InChI is InChI=1S/C29H27ClF3N5O3/c1-41-23-13-9-21(10-14-23)34-15-16-35-28(40)25(17-19-5-3-2-4-6-19)37-27(39)24-18-36-38(26(24)29(31,32)33)22-11-7-20(30)8-12-22/h2-14,18,25,34H,15-17H2,1H3,(H,35,40)(H,37,39)/t25-/m0/s1.
What are the key properties of 1-(4-chlorophenyl)-N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-1-oxo-3-phenylpropan-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
1-(4-chlorophenyl)-N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-1-oxo-3-phenylpropan-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 586.01 g/mol, XLogP of 5.12, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-1-oxo-3-phenylpropan-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 11261773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).