N-[(3-chloro-4-fluorophenyl)methyl]-1-(2-methyl-1,3-benzoxazol-5-yl)-5-oxopyrrolidine-3-carboxamide

C20H17ClFN3O3 — CID 53155936

IUPACN-[(3-chloro-4-fluorophenyl)methyl]-1-(2-methyl-1,3-benzoxazol-5-yl)-5-oxopyrrolidine-3-carboxamide
SMILESCc1nc2cc(N3CC(C(=O)NCc4ccc(F)c(Cl)c4)CC3=O)ccc2o1
InChIInChI=1S/C20H17ClFN3O3/c1-11-24-17-8-14(3-5-18(17)28-11)25-10-13(7-19(25)26)20(27)23-9-12-2-4-16(22)15(21)6-12/h2-6,8,13H,7,9-10H2,1H3,(H,23,27)
InChIKeyGIPUOLNTSUNHFE-UHFFFAOYSA-N
MW401.83 g/mol
LogP3.60
Rot. Bonds4

About N-[(3-chloro-4-fluorophenyl)methyl]-1-(2-methyl-1,3-benzoxazol-5-yl)-5-oxopyrrolidine-3-carboxamide

N-[(3-chloro-4-fluorophenyl)methyl]-1-(2-methyl-1,3-benzoxazol-5-yl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 53155936) has the molecular formula C20H17ClFN3O3 and a molecular weight of 401.83 g/mol. Its IUPAC name is N-[(3-chloro-4-fluorophenyl)methyl]-1-(2-methyl-1,3-benzoxazol-5-yl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[(3-chloro-4-fluorophenyl)methyl]-1-(2-methyl-1,3-benzoxazol-5-yl)-5-oxopyrrolidine-3-carboxamide
PubChem CID53155936
Molecular FormulaC20H17ClFN3O3
Molecular Weight401.83 g/mol
Exact Mass401.09
IUPAC NameN-[(3-chloro-4-fluorophenyl)methyl]-1-(2-methyl-1,3-benzoxazol-5-yl)-5-oxopyrrolidine-3-carboxamide
SMILESCc1nc2cc(N3CC(C(=O)NCc4ccc(F)c(Cl)c4)CC3=O)ccc2o1
InChIInChI=1S/C20H17ClFN3O3/c1-11-24-17-8-14(3-5-18(17)28-11)25-10-13(7-19(25)26)20(27)23-9-12-2-4-16(22)15(21)6-12/h2-6,8,13H,7,9-10H2,1H3,(H,23,27)
InChIKeyGIPUOLNTSUNHFE-UHFFFAOYSA-N
XLogP3.60
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.83
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-N-[(4-chlorophenyl)methyl]-1-(2-methyl-1,3-benzoxazol-5-yl)-5-oxopyrrolidine-3-carboxamide
CID 95098864
N-[(3,4-dimethylphenyl)methyl]-1-(2-methyl-1,3-benzoxazol-5-yl)-5-oxopyrrolidine-3-carboxamide
CID 53155943
(3S)-1-(3-chloro-4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 29094847
(3R)-1-(3-chloro-4-fluorophenyl)-5-oxo-N-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
CID 29094993
1-(1-acetyl-2,3-dihydroindol-5-yl)-N-[(3-chloro-4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 53155687
(3S)-1-(2-methyl-1,3-benzoxazol-5-yl)-5-oxo-N-phenylpyrrolidine-3-carboxamide
CID 95098992
(3R)-N-[(4-chlorophenyl)methyl]-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9393635
1-(3-chloro-4-methylphenyl)-N-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 46109483
(3R)-1-(4-chlorophenyl)-N-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 1339975
1-(3-fluoro-4-methylphenyl)-N-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 18157395
(3S)-N-(3-bromophenyl)-1-(2-methyl-1,3-benzoxazol-5-yl)-5-oxopyrrolidine-3-carboxamide
CID 95098994
4-hydroxy-1-(2-methyl-1,3-benzoxazol-5-yl)pyrrolidin-2-one
CID 168702768

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-1-(2-methyl-1,3-benzoxazol-5-yl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-1-(2-methyl-1,3-benzoxazol-5-yl)-5-oxopyrrolidine-3-carboxamide (CID 53155936) is N-[(3-chloro-4-fluorophenyl)methyl]-1-(2-methyl-1,3-benzoxazol-5-yl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-[(3-chloro-4-fluorophenyl)methyl]-1-(2-methyl-1,3-benzoxazol-5-yl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-[(3-chloro-4-fluorophenyl)methyl]-1-(2-methyl-1,3-benzoxazol-5-yl)-5-oxopyrrolidine-3-carboxamide is Cc1nc2cc(N3CC(C(=O)NCc4ccc(F)c(Cl)c4)CC3=O)ccc2o1.
What is the InChIKey of N-[(3-chloro-4-fluorophenyl)methyl]-1-(2-methyl-1,3-benzoxazol-5-yl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is GIPUOLNTSUNHFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFN3O3/c1-11-24-17-8-14(3-5-18(17)28-11)25-10-13(7-19(25)26)20(27)23-9-12-2-4-16(22)15(21)6-12/h2-6,8,13H,7,9-10H2,1H3,(H,23,27).
What are the key properties of N-[(3-chloro-4-fluorophenyl)methyl]-1-(2-methyl-1,3-benzoxazol-5-yl)-5-oxopyrrolidine-3-carboxamide?
N-[(3-chloro-4-fluorophenyl)methyl]-1-(2-methyl-1,3-benzoxazol-5-yl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 401.83 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-fluorophenyl)methyl]-1-(2-methyl-1,3-benzoxazol-5-yl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 53155936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).