5-bromo-1-butyl-N-[(1S)-1-(3-chlorophenyl)propyl]-2,4-dimethyl-6-oxopyridine-3-carboxamide

C21H26BrClN2O2 — CID 58307486

IUPAC5-bromo-1-butyl-N-[(1S)-1-(3-chlorophenyl)propyl]-2,4-dimethyl-6-oxopyridine-3-carboxamide
SMILESCCCCn1c(C)c(C(=O)N[C@@H](CC)c2cccc(Cl)c2)c(C)c(Br)c1=O
InChIInChI=1S/C21H26BrClN2O2/c1-5-7-11-25-14(4)18(13(3)19(22)21(25)27)20(26)24-17(6-2)15-9-8-10-16(23)12-15/h8-10,12,17H,5-7,11H2,1-4H3,(H,24,26)/t17-/m0/s1
InChIKeyRUOKBUICVNFNSP-KRWDZBQOSA-N
MW453.81 g/mol
LogP5.56
Rot. Bonds7

About 5-bromo-1-butyl-N-[(1S)-1-(3-chlorophenyl)propyl]-2,4-dimethyl-6-oxopyridine-3-carboxamide

5-bromo-1-butyl-N-[(1S)-1-(3-chlorophenyl)propyl]-2,4-dimethyl-6-oxopyridine-3-carboxamide (PubChem CID 58307486) has the molecular formula C21H26BrClN2O2 and a molecular weight of 453.81 g/mol. Its IUPAC name is 5-bromo-1-butyl-N-[(1S)-1-(3-chlorophenyl)propyl]-2,4-dimethyl-6-oxopyridine-3-carboxamide.

Molecular Properties

Compound Name5-bromo-1-butyl-N-[(1S)-1-(3-chlorophenyl)propyl]-2,4-dimethyl-6-oxopyridine-3-carboxamide
PubChem CID58307486
Molecular FormulaC21H26BrClN2O2
Molecular Weight453.81 g/mol
Exact Mass452.09
IUPAC Name5-bromo-1-butyl-N-[(1S)-1-(3-chlorophenyl)propyl]-2,4-dimethyl-6-oxopyridine-3-carboxamide
SMILESCCCCn1c(C)c(C(=O)N[C@@H](CC)c2cccc(Cl)c2)c(C)c(Br)c1=O
InChIInChI=1S/C21H26BrClN2O2/c1-5-7-11-25-14(4)18(13(3)19(22)21(25)27)20(26)24-17(6-2)15-9-8-10-16(23)12-15/h8-10,12,17H,5-7,11H2,1-4H3,(H,24,26)/t17-/m0/s1
InChIKeyRUOKBUICVNFNSP-KRWDZBQOSA-N
XLogP5.56
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.81
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-N-[1-(3-chlorophenyl)propyl]-2,4-dimethyl-6-oxo-1-propylpyridine-3-carboxamide
CID 75986193
5-bromo-1-butyl-N-[(S)-(3-chlorophenyl)-cyclopropylmethyl]-2,4-dimethyl-6-oxopyridine-3-carboxamide
CID 58307480
5-bromo-1-butyl-N-[(1S)-1-(2-fluorophenyl)propyl]-2,4-dimethyl-6-oxopyridine-3-carboxamide
CID 58307463
5-bromo-N-[(1S)-1-(3-fluorophenyl)propyl]-2,4-dimethyl-6-oxo-1-(propylamino)pyridine-3-carboxamide
CID 53237391
N-[1-(3-chlorophenyl)propyl]furan-3-carboxamide
CID 75871852
4-bromo-N-[1-(3-chlorophenyl)propyl]-3-fluorobenzamide
CID 63526336
N-[1-(3-chlorophenyl)propyl]-2-fluoro-5-methylbenzamide
CID 62511498
1-[1-(3-chlorophenyl)propyl]-3-(2-hydroxyethyl)urea
CID 110894209
6-chloro-N-[1-(3-chlorophenyl)propyl]pyridine-2-carboxamide
CID 62234195
N-[1-(3-chlorophenyl)propyl]thiophene-2-carboxamide
CID 46587498
2-amino-N-[1-(3-chlorophenyl)propyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 62792897
(Z)-N-[1-(3-chlorophenyl)propyl]-2-methylpent-2-enamide
CID 60553202

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-butyl-N-[(1S)-1-(3-chlorophenyl)propyl]-2,4-dimethyl-6-oxopyridine-3-carboxamide?
The IUPAC name of 5-bromo-1-butyl-N-[(1S)-1-(3-chlorophenyl)propyl]-2,4-dimethyl-6-oxopyridine-3-carboxamide (CID 58307486) is 5-bromo-1-butyl-N-[(1S)-1-(3-chlorophenyl)propyl]-2,4-dimethyl-6-oxopyridine-3-carboxamide.
What is the SMILES notation for 5-bromo-1-butyl-N-[(1S)-1-(3-chlorophenyl)propyl]-2,4-dimethyl-6-oxopyridine-3-carboxamide?
The canonical SMILES for 5-bromo-1-butyl-N-[(1S)-1-(3-chlorophenyl)propyl]-2,4-dimethyl-6-oxopyridine-3-carboxamide is CCCCn1c(C)c(C(=O)N[C@@H](CC)c2cccc(Cl)c2)c(C)c(Br)c1=O.
What is the InChIKey of 5-bromo-1-butyl-N-[(1S)-1-(3-chlorophenyl)propyl]-2,4-dimethyl-6-oxopyridine-3-carboxamide?
The InChIKey is RUOKBUICVNFNSP-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H26BrClN2O2/c1-5-7-11-25-14(4)18(13(3)19(22)21(25)27)20(26)24-17(6-2)15-9-8-10-16(23)12-15/h8-10,12,17H,5-7,11H2,1-4H3,(H,24,26)/t17-/m0/s1.
What are the key properties of 5-bromo-1-butyl-N-[(1S)-1-(3-chlorophenyl)propyl]-2,4-dimethyl-6-oxopyridine-3-carboxamide?
5-bromo-1-butyl-N-[(1S)-1-(3-chlorophenyl)propyl]-2,4-dimethyl-6-oxopyridine-3-carboxamide has a molecular weight of 453.81 g/mol, XLogP of 5.56, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-butyl-N-[(1S)-1-(3-chlorophenyl)propyl]-2,4-dimethyl-6-oxopyridine-3-carboxamide is sourced from PubChem (CID 58307486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).