(3R)-N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-1-methyl-5-oxopyrrolidine-3-carboxamide

C17H19ClN4O2 — CID 39490029

IUPAC(3R)-N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-1-methyl-5-oxopyrrolidine-3-carboxamide
SMILESCN1C[C@H](C(=O)N[C@@H](c2ccc(Cl)cc2)c2nccn2C)CC1=O
InChIInChI=1S/C17H19ClN4O2/c1-21-8-7-19-16(21)15(11-3-5-13(18)6-4-11)20-17(24)12-9-14(23)22(2)10-12/h3-8,12,15H,9-10H2,1-2H3,(H,20,24)/t12-,15+/m1/s1
InChIKeyZRTJWAIRYAYCAN-DOMZBBRYSA-N
MW346.82 g/mol
LogP1.76
Rot. Bonds4

About (3R)-N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-1-methyl-5-oxopyrrolidine-3-carboxamide

(3R)-N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-1-methyl-5-oxopyrrolidine-3-carboxamide (PubChem CID 39490029) has the molecular formula C17H19ClN4O2 and a molecular weight of 346.82 g/mol. Its IUPAC name is (3R)-N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-1-methyl-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-1-methyl-5-oxopyrrolidine-3-carboxamide
PubChem CID39490029
Molecular FormulaC17H19ClN4O2
Molecular Weight346.82 g/mol
Exact Mass346.12
IUPAC Name(3R)-N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-1-methyl-5-oxopyrrolidine-3-carboxamide
SMILESCN1C[C@H](C(=O)N[C@@H](c2ccc(Cl)cc2)c2nccn2C)CC1=O
InChIInChI=1S/C17H19ClN4O2/c1-21-8-7-19-16(21)15(11-3-5-13(18)6-4-11)20-17(24)12-9-14(23)22(2)10-12/h3-8,12,15H,9-10H2,1-2H3,(H,20,24)/t12-,15+/m1/s1
InChIKeyZRTJWAIRYAYCAN-DOMZBBRYSA-N
XLogP1.76
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.82
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(R)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]cyclohexanecarboxamide
CID 25406313
9-amino-N-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride
CID 120984840
N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]propanamide
CID 51559087
(2R)-2-amino-N-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]propanamide;hydrochloride
CID 119273847
1-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-3-cyclohexylurea
CID 110429557
N-[(R)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 25390628
(3R)-3-N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-1-N-phenylpiperidine-1,3-dicarboxamide
CID 27035334
1-(4-chlorophenyl)sulfonyl-N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]piperidine-4-carboxamide
CID 25366246
(3R)-N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-1-(4-fluorobenzoyl)piperidine-3-carboxamide
CID 39724956
N-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-1-(4-fluorobenzoyl)piperidine-3-carboxamide
CID 42924134
N-[(R)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]cyclobutanecarboxamide
CID 25341765
N-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-3-methylbut-2-enamide
CID 43048455

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-1-methyl-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3R)-N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-1-methyl-5-oxopyrrolidine-3-carboxamide (CID 39490029) is (3R)-N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-1-methyl-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-1-methyl-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-1-methyl-5-oxopyrrolidine-3-carboxamide is CN1C[C@H](C(=O)N[C@@H](c2ccc(Cl)cc2)c2nccn2C)CC1=O.
What is the InChIKey of (3R)-N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-1-methyl-5-oxopyrrolidine-3-carboxamide?
The InChIKey is ZRTJWAIRYAYCAN-DOMZBBRYSA-N. The full InChI is InChI=1S/C17H19ClN4O2/c1-21-8-7-19-16(21)15(11-3-5-13(18)6-4-11)20-17(24)12-9-14(23)22(2)10-12/h3-8,12,15H,9-10H2,1-2H3,(H,20,24)/t12-,15+/m1/s1.
What are the key properties of (3R)-N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-1-methyl-5-oxopyrrolidine-3-carboxamide?
(3R)-N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-1-methyl-5-oxopyrrolidine-3-carboxamide has a molecular weight of 346.82 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-1-methyl-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 39490029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).