(3S)-1-(3-chlorophenyl)-5-oxo-N-[3-(propan-2-ylcarbamoylamino)phenyl]pyrrolidine-3-carboxamide

C21H23ClN4O3 — CID 51939029

IUPAC(3S)-1-(3-chlorophenyl)-5-oxo-N-[3-(propan-2-ylcarbamoylamino)phenyl]pyrrolidine-3-carboxamide
SMILESCC(C)NC(=O)Nc1cccc(NC(=O)[C@H]2CC(=O)N(c3cccc(Cl)c3)C2)c1
InChIInChI=1S/C21H23ClN4O3/c1-13(2)23-21(29)25-17-7-4-6-16(11-17)24-20(28)14-9-19(27)26(12-14)18-8-3-5-15(22)10-18/h3-8,10-11,13-14H,9,12H2,1-2H3,(H,24,28)(H2,23,25,29)/t14-/m0/s1
InChIKeyPRVAVSPHBKVKQE-AWEZNQCLSA-N
MW414.89 g/mol
LogP3.86
Rot. Bonds5

About (3S)-1-(3-chlorophenyl)-5-oxo-N-[3-(propan-2-ylcarbamoylamino)phenyl]pyrrolidine-3-carboxamide

(3S)-1-(3-chlorophenyl)-5-oxo-N-[3-(propan-2-ylcarbamoylamino)phenyl]pyrrolidine-3-carboxamide (PubChem CID 51939029) has the molecular formula C21H23ClN4O3 and a molecular weight of 414.89 g/mol. Its IUPAC name is (3S)-1-(3-chlorophenyl)-5-oxo-N-[3-(propan-2-ylcarbamoylamino)phenyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(3-chlorophenyl)-5-oxo-N-[3-(propan-2-ylcarbamoylamino)phenyl]pyrrolidine-3-carboxamide
PubChem CID51939029
Molecular FormulaC21H23ClN4O3
Molecular Weight414.89 g/mol
Exact Mass414.15
IUPAC Name(3S)-1-(3-chlorophenyl)-5-oxo-N-[3-(propan-2-ylcarbamoylamino)phenyl]pyrrolidine-3-carboxamide
SMILESCC(C)NC(=O)Nc1cccc(NC(=O)[C@H]2CC(=O)N(c3cccc(Cl)c3)C2)c1
InChIInChI=1S/C21H23ClN4O3/c1-13(2)23-21(29)25-17-7-4-6-16(11-17)24-20(28)14-9-19(27)26(12-14)18-8-3-5-15(22)10-18/h3-8,10-11,13-14H,9,12H2,1-2H3,(H,24,28)(H2,23,25,29)/t14-/m0/s1
InChIKeyPRVAVSPHBKVKQE-AWEZNQCLSA-N
XLogP3.86
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.89
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-acetylphenyl)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 46586062
(3S)-N-(4-acetamidophenyl)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 1090585
1-(4-chlorophenyl)-N-[3-(2-methylpropanoylamino)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 55852191
(3S)-N-(3-chlorophenyl)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 678914
N,1-bis(3-acetamidophenyl)-5-oxopyrrolidine-3-carboxamide
CID 113189064
N-(3-chlorophenyl)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 2931278
1-(3-chlorophenyl)-5-oxo-N-[2-(propan-2-ylcarbamoyl)phenyl]pyrrolidine-3-carboxamide
CID 46436702
N-[3-(2-methylpropanoylamino)phenyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 2984442
(3R)-N-[3-(2-methylpropanoylamino)phenyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 7220564
(3S)-1-(3-chlorophenyl)-5-oxo-N-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 9004872
1-(3-chlorophenyl)-5-oxo-N-(4-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxamide
CID 113187439
N-(3-chlorophenyl)-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 55544347

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(3-chlorophenyl)-5-oxo-N-[3-(propan-2-ylcarbamoylamino)phenyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-(3-chlorophenyl)-5-oxo-N-[3-(propan-2-ylcarbamoylamino)phenyl]pyrrolidine-3-carboxamide (CID 51939029) is (3S)-1-(3-chlorophenyl)-5-oxo-N-[3-(propan-2-ylcarbamoylamino)phenyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(3-chlorophenyl)-5-oxo-N-[3-(propan-2-ylcarbamoylamino)phenyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-(3-chlorophenyl)-5-oxo-N-[3-(propan-2-ylcarbamoylamino)phenyl]pyrrolidine-3-carboxamide is CC(C)NC(=O)Nc1cccc(NC(=O)[C@H]2CC(=O)N(c3cccc(Cl)c3)C2)c1.
What is the InChIKey of (3S)-1-(3-chlorophenyl)-5-oxo-N-[3-(propan-2-ylcarbamoylamino)phenyl]pyrrolidine-3-carboxamide?
The InChIKey is PRVAVSPHBKVKQE-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H23ClN4O3/c1-13(2)23-21(29)25-17-7-4-6-16(11-17)24-20(28)14-9-19(27)26(12-14)18-8-3-5-15(22)10-18/h3-8,10-11,13-14H,9,12H2,1-2H3,(H,24,28)(H2,23,25,29)/t14-/m0/s1.
What are the key properties of (3S)-1-(3-chlorophenyl)-5-oxo-N-[3-(propan-2-ylcarbamoylamino)phenyl]pyrrolidine-3-carboxamide?
(3S)-1-(3-chlorophenyl)-5-oxo-N-[3-(propan-2-ylcarbamoylamino)phenyl]pyrrolidine-3-carboxamide has a molecular weight of 414.89 g/mol, XLogP of 3.86, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(3-chlorophenyl)-5-oxo-N-[3-(propan-2-ylcarbamoylamino)phenyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 51939029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).