2-[4-[(4-chlorophenyl)methyl]-3-methyl-1,2-oxazol-5-yl]-N-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolidine-1-carboxamide

C21H23ClN4O3 — CID 70894375

IUPAC2-[4-[(4-chlorophenyl)methyl]-3-methyl-1,2-oxazol-5-yl]-N-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolidine-1-carboxamide
SMILESCc1noc(C2CCCN2C(=O)Nc2c(C)noc2C)c1Cc1ccc(Cl)cc1
InChIInChI=1S/C21H23ClN4O3/c1-12-17(11-15-6-8-16(22)9-7-15)20(29-24-12)18-5-4-10-26(18)21(27)23-19-13(2)25-28-14(19)3/h6-9,18H,4-5,10-11H2,1-3H3,(H,23,27)
InChIKeyJTFLLWYADOJLIW-UHFFFAOYSA-N
MW414.89 g/mol
LogP5.20
Rot. Bonds4

About 2-[4-[(4-chlorophenyl)methyl]-3-methyl-1,2-oxazol-5-yl]-N-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolidine-1-carboxamide

2-[4-[(4-chlorophenyl)methyl]-3-methyl-1,2-oxazol-5-yl]-N-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolidine-1-carboxamide (PubChem CID 70894375) has the molecular formula C21H23ClN4O3 and a molecular weight of 414.89 g/mol. Its IUPAC name is 2-[4-[(4-chlorophenyl)methyl]-3-methyl-1,2-oxazol-5-yl]-N-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name2-[4-[(4-chlorophenyl)methyl]-3-methyl-1,2-oxazol-5-yl]-N-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolidine-1-carboxamide
PubChem CID70894375
Molecular FormulaC21H23ClN4O3
Molecular Weight414.89 g/mol
Exact Mass414.15
IUPAC Name2-[4-[(4-chlorophenyl)methyl]-3-methyl-1,2-oxazol-5-yl]-N-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolidine-1-carboxamide
SMILESCc1noc(C2CCCN2C(=O)Nc2c(C)noc2C)c1Cc1ccc(Cl)cc1
InChIInChI=1S/C21H23ClN4O3/c1-12-17(11-15-6-8-16(22)9-7-15)20(29-24-12)18-5-4-10-26(18)21(27)23-19-13(2)25-28-14(19)3/h6-9,18H,4-5,10-11H2,1-3H3,(H,23,27)
InChIKeyJTFLLWYADOJLIW-UHFFFAOYSA-N
XLogP5.20
TPSA84.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.89
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-(4-chlorophenyl)-2-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolidine-1-carboxamide
CID 92894228
(2S)-N-(4-chlorophenyl)-2-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolidine-1-carboxamide
CID 92894227
2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-N-(5-methyl-3-pyridin-4-yl-1,2-oxazol-4-yl)pyrrolidine-1-carboxamide
CID 70894428
(2R)-N-(5-chloro-2-methylphenyl)-2-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolidine-1-carboxamide
CID 92894249
N-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidine-1-carboxamide
CID 72839937
[(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone
CID 95053347
(2R)-2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(3-fluoro-4-methylphenyl)pyrrolidine-1-carboxamide
CID 92894271
2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(4-fluorophenyl)methyl]pyrrolidine-1-carboxamide
CID 50808693
2-(4-chlorophenyl)-1-[2-(3-ethyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]ethanone
CID 50809054
(2S)-N-(2-bromophenyl)-2-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolidine-1-carboxamide
CID 92894253
2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(2,6-dichlorophenyl)pyrrolidine-1-carboxamide
CID 42765405
5-[[[(2R)-2-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolidine-1-carbonyl]amino]methyl]furan-2-carboxylic acid
CID 126423001

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-chlorophenyl)methyl]-3-methyl-1,2-oxazol-5-yl]-N-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolidine-1-carboxamide?
The IUPAC name of 2-[4-[(4-chlorophenyl)methyl]-3-methyl-1,2-oxazol-5-yl]-N-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolidine-1-carboxamide (CID 70894375) is 2-[4-[(4-chlorophenyl)methyl]-3-methyl-1,2-oxazol-5-yl]-N-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolidine-1-carboxamide.
What is the SMILES notation for 2-[4-[(4-chlorophenyl)methyl]-3-methyl-1,2-oxazol-5-yl]-N-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolidine-1-carboxamide?
The canonical SMILES for 2-[4-[(4-chlorophenyl)methyl]-3-methyl-1,2-oxazol-5-yl]-N-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolidine-1-carboxamide is Cc1noc(C2CCCN2C(=O)Nc2c(C)noc2C)c1Cc1ccc(Cl)cc1.
What is the InChIKey of 2-[4-[(4-chlorophenyl)methyl]-3-methyl-1,2-oxazol-5-yl]-N-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolidine-1-carboxamide?
The InChIKey is JTFLLWYADOJLIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O3/c1-12-17(11-15-6-8-16(22)9-7-15)20(29-24-12)18-5-4-10-26(18)21(27)23-19-13(2)25-28-14(19)3/h6-9,18H,4-5,10-11H2,1-3H3,(H,23,27).
What are the key properties of 2-[4-[(4-chlorophenyl)methyl]-3-methyl-1,2-oxazol-5-yl]-N-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolidine-1-carboxamide?
2-[4-[(4-chlorophenyl)methyl]-3-methyl-1,2-oxazol-5-yl]-N-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolidine-1-carboxamide has a molecular weight of 414.89 g/mol, XLogP of 5.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-chlorophenyl)methyl]-3-methyl-1,2-oxazol-5-yl]-N-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 70894375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).