2-chloro-N-[2-[(3S)-3-(4-chlorophenyl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)benzamide

C30H29Cl2FN4O3 — CID 98443996

IUPAC2-chloro-N-[2-[(3S)-3-(4-chlorophenyl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)benzamide
SMILESO=C(c1ccccc1Cl)N(CCN1CCOCC1)CC(=O)N1N=C(c2ccccc2F)C[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C30H29Cl2FN4O3/c31-22-11-9-21(10-12-22)28-19-27(24-6-2-4-8-26(24)33)34-37(28)29(38)20-36(14-13-35-15-17-40-18-16-35)30(39)23-5-1-3-7-25(23)32/h1-12,28H,13-20H2/t28-/m0/s1
InChIKeyRAEWAWBIWMCUOE-NDEPHWFRSA-N
MW583.49 g/mol
LogP5.28
Rot. Bonds8

About 2-chloro-N-[2-[(3S)-3-(4-chlorophenyl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)benzamide

2-chloro-N-[2-[(3S)-3-(4-chlorophenyl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)benzamide (PubChem CID 98443996) has the molecular formula C30H29Cl2FN4O3 and a molecular weight of 583.49 g/mol. Its IUPAC name is 2-chloro-N-[2-[(3S)-3-(4-chlorophenyl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[2-[(3S)-3-(4-chlorophenyl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)benzamide
PubChem CID98443996
Molecular FormulaC30H29Cl2FN4O3
Molecular Weight583.49 g/mol
Exact Mass582.16
IUPAC Name2-chloro-N-[2-[(3S)-3-(4-chlorophenyl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)benzamide
SMILESO=C(c1ccccc1Cl)N(CCN1CCOCC1)CC(=O)N1N=C(c2ccccc2F)C[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C30H29Cl2FN4O3/c31-22-11-9-21(10-12-22)28-19-27(24-6-2-4-8-26(24)33)34-37(28)29(38)20-36(14-13-35-15-17-40-18-16-35)30(39)23-5-1-3-7-25(23)32/h1-12,28H,13-20H2/t28-/m0/s1
InChIKeyRAEWAWBIWMCUOE-NDEPHWFRSA-N
XLogP5.28
TPSA65.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.49
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-chloro-N-[2-[(3S)-3-(4-chlorophenyl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)benzamide with MolForge

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Related Compounds

N-[2-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-chloro-N-(2-morpholin-4-ylethyl)benzamide
CID 98373524
N-[2-[(3S)-3-(4-chlorophenyl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)cyclobutanecarboxamide
CID 93132742
N-[2-[(3R)-5-(2-chlorophenyl)-3-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)propanamide
CID 93130399
N-[2-[(3R)-5-(2-fluorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)cyclopentanecarboxamide
CID 93130797
2-chloro-N-[2-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)benzamide
CID 98433364
1-[2-[(3R)-5-(2-chlorophenyl)-3-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-propan-2-ylurea
CID 98296560
3-fluoro-N-[2-[(3R)-5-(2-fluorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)benzamide
CID 98440122
N-[2-[(3R)-5-(2-chlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)cyclobutanecarboxamide
CID 93130401
N-[2-[(3R)-5-(2-chlorophenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)cyclopentanecarboxamide
CID 98439377
2-chloro-N-[2-[3-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)benzamide
CID 83275471
2-chloro-N-[2-[(3S)-5-(3-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)benzamide
CID 98405424
N-[2-[(3R)-5-(3,4-dimethylphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-fluoro-N-(2-morpholin-4-ylethyl)benzamide
CID 98441435

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-[(3S)-3-(4-chlorophenyl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)benzamide?
The IUPAC name of 2-chloro-N-[2-[(3S)-3-(4-chlorophenyl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)benzamide (CID 98443996) is 2-chloro-N-[2-[(3S)-3-(4-chlorophenyl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)benzamide.
What is the SMILES notation for 2-chloro-N-[2-[(3S)-3-(4-chlorophenyl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)benzamide?
The canonical SMILES for 2-chloro-N-[2-[(3S)-3-(4-chlorophenyl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)benzamide is O=C(c1ccccc1Cl)N(CCN1CCOCC1)CC(=O)N1N=C(c2ccccc2F)C[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of 2-chloro-N-[2-[(3S)-3-(4-chlorophenyl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)benzamide?
The InChIKey is RAEWAWBIWMCUOE-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H29Cl2FN4O3/c31-22-11-9-21(10-12-22)28-19-27(24-6-2-4-8-26(24)33)34-37(28)29(38)20-36(14-13-35-15-17-40-18-16-35)30(39)23-5-1-3-7-25(23)32/h1-12,28H,13-20H2/t28-/m0/s1.
What are the key properties of 2-chloro-N-[2-[(3S)-3-(4-chlorophenyl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)benzamide?
2-chloro-N-[2-[(3S)-3-(4-chlorophenyl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)benzamide has a molecular weight of 583.49 g/mol, XLogP of 5.28, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-[(3S)-3-(4-chlorophenyl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)benzamide is sourced from PubChem (CID 98443996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).