N-benzyl-5-bromo-N-[2,6-di(propan-2-yl)phenyl]-2,6-dimethyl-4-oxo-1H-pyridine-3-carboxamide

C27H31BrN2O2 — CID 70417997

IUPACN-benzyl-5-bromo-N-[2,6-di(propan-2-yl)phenyl]-2,6-dimethyl-4-oxo-1H-pyridine-3-carboxamide
SMILESCc1[nH]c(C)c(C(=O)N(Cc2ccccc2)c2c(C(C)C)cccc2C(C)C)c(=O)c1Br
InChIInChI=1S/C27H31BrN2O2/c1-16(2)21-13-10-14-22(17(3)4)25(21)30(15-20-11-8-7-9-12-20)27(32)23-18(5)29-19(6)24(28)26(23)31/h7-14,16-17H,15H2,1-6H3,(H,29,31)
InChIKeyBPFYGDREURLNLC-UHFFFAOYSA-N
MW495.46 g/mol
LogP6.85
Rot. Bonds6

About N-benzyl-5-bromo-N-[2,6-di(propan-2-yl)phenyl]-2,6-dimethyl-4-oxo-1H-pyridine-3-carboxamide

N-benzyl-5-bromo-N-[2,6-di(propan-2-yl)phenyl]-2,6-dimethyl-4-oxo-1H-pyridine-3-carboxamide (PubChem CID 70417997) has the molecular formula C27H31BrN2O2 and a molecular weight of 495.46 g/mol. Its IUPAC name is N-benzyl-5-bromo-N-[2,6-di(propan-2-yl)phenyl]-2,6-dimethyl-4-oxo-1H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-benzyl-5-bromo-N-[2,6-di(propan-2-yl)phenyl]-2,6-dimethyl-4-oxo-1H-pyridine-3-carboxamide
PubChem CID70417997
Molecular FormulaC27H31BrN2O2
Molecular Weight495.46 g/mol
Exact Mass494.16
IUPAC NameN-benzyl-5-bromo-N-[2,6-di(propan-2-yl)phenyl]-2,6-dimethyl-4-oxo-1H-pyridine-3-carboxamide
SMILESCc1[nH]c(C)c(C(=O)N(Cc2ccccc2)c2c(C(C)C)cccc2C(C)C)c(=O)c1Br
InChIInChI=1S/C27H31BrN2O2/c1-16(2)21-13-10-14-22(17(3)4)25(21)30(15-20-11-8-7-9-12-20)27(32)23-18(5)29-19(6)24(28)26(23)31/h7-14,16-17H,15H2,1-6H3,(H,29,31)
InChIKeyBPFYGDREURLNLC-UHFFFAOYSA-N
XLogP6.85
TPSA53.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.46
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-benzyl-5-bromo-6-ethyl-N-(2-ethyl-6-methylphenyl)-2-methyl-4-oxo-1H-pyridine-3-carboxamide
CID 70357864
5-bromo-N-[2,6-di(propan-2-yl)phenyl]-2,6-dimethyl-4-oxo-1-(4-phenylbutyl)pyridine-3-carboxamide
CID 21289460
(2-bromo-6-propan-2-ylphenyl)-[(1R)-1-phenylethyl]carbamic acid
CID 122442062
N-benzyl-6-methyl-2-(3-methylphenyl)-4-oxo-N-phenyl-1H-pyridine-3-carboxamide
CID 70357885
N-benzyl-1,3,5-trimethyl-N-phenylpyrazole-4-carboxamide
CID 110682735
N-benzyl-4-methyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)benzamide
CID 43989882
N-[2-(2-methyl-N-methylsulfonyl-6-propan-2-ylanilino)ethyl]-2-phenylacetamide
CID 113069558
N-benzyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)acetamide
CID 16939048
3-[benzyl(methyl)amino]-2-methyl-3-oxopropanoic acid
CID 22443965
N-benzyl-4-bromo-N-phenylbenzamide
CID 15817231
methyl 5-[benzyl(butan-2-yl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 56536486
N-benzyl-3-[1-(2-bromophenyl)ethylcarbamoylamino]-N-methylpropanamide
CID 86879791

Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-bromo-N-[2,6-di(propan-2-yl)phenyl]-2,6-dimethyl-4-oxo-1H-pyridine-3-carboxamide?
The IUPAC name of N-benzyl-5-bromo-N-[2,6-di(propan-2-yl)phenyl]-2,6-dimethyl-4-oxo-1H-pyridine-3-carboxamide (CID 70417997) is N-benzyl-5-bromo-N-[2,6-di(propan-2-yl)phenyl]-2,6-dimethyl-4-oxo-1H-pyridine-3-carboxamide.
What is the SMILES notation for N-benzyl-5-bromo-N-[2,6-di(propan-2-yl)phenyl]-2,6-dimethyl-4-oxo-1H-pyridine-3-carboxamide?
The canonical SMILES for N-benzyl-5-bromo-N-[2,6-di(propan-2-yl)phenyl]-2,6-dimethyl-4-oxo-1H-pyridine-3-carboxamide is Cc1[nH]c(C)c(C(=O)N(Cc2ccccc2)c2c(C(C)C)cccc2C(C)C)c(=O)c1Br.
What is the InChIKey of N-benzyl-5-bromo-N-[2,6-di(propan-2-yl)phenyl]-2,6-dimethyl-4-oxo-1H-pyridine-3-carboxamide?
The InChIKey is BPFYGDREURLNLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31BrN2O2/c1-16(2)21-13-10-14-22(17(3)4)25(21)30(15-20-11-8-7-9-12-20)27(32)23-18(5)29-19(6)24(28)26(23)31/h7-14,16-17H,15H2,1-6H3,(H,29,31).
What are the key properties of N-benzyl-5-bromo-N-[2,6-di(propan-2-yl)phenyl]-2,6-dimethyl-4-oxo-1H-pyridine-3-carboxamide?
N-benzyl-5-bromo-N-[2,6-di(propan-2-yl)phenyl]-2,6-dimethyl-4-oxo-1H-pyridine-3-carboxamide has a molecular weight of 495.46 g/mol, XLogP of 6.85, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-bromo-N-[2,6-di(propan-2-yl)phenyl]-2,6-dimethyl-4-oxo-1H-pyridine-3-carboxamide is sourced from PubChem (CID 70417997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).