N-[(E)-but-2-en-2-yl]-5-chloro-2-(4,4-dimethylazepan-1-yl)-4-methyl-6-(trifluoromethyl)pyridine-3-carboxamide

C20H27ClF3N3O — CID 169124296

IUPACN-[(E)-but-2-en-2-yl]-5-chloro-2-(4,4-dimethylazepan-1-yl)-4-methyl-6-(trifluoromethyl)pyridine-3-carboxamide
SMILESC/C=C(\C)NC(=O)c1c(N2CCCC(C)(C)CC2)nc(C(F)(F)F)c(Cl)c1C
InChIInChI=1S/C20H27ClF3N3O/c1-6-12(2)25-18(28)14-13(3)15(21)16(20(22,23)24)26-17(14)27-10-7-8-19(4,5)9-11-27/h6H,7-11H2,1-5H3,(H,25,28)/b12-6+
InChIKeyBCKZZMXYAJZYQA-WUXMJOGZSA-N
MW417.90 g/mol
LogP5.73
Rot. Bonds3

About N-[(E)-but-2-en-2-yl]-5-chloro-2-(4,4-dimethylazepan-1-yl)-4-methyl-6-(trifluoromethyl)pyridine-3-carboxamide

N-[(E)-but-2-en-2-yl]-5-chloro-2-(4,4-dimethylazepan-1-yl)-4-methyl-6-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 169124296) has the molecular formula C20H27ClF3N3O and a molecular weight of 417.90 g/mol. Its IUPAC name is N-[(E)-but-2-en-2-yl]-5-chloro-2-(4,4-dimethylazepan-1-yl)-4-methyl-6-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-but-2-en-2-yl]-5-chloro-2-(4,4-dimethylazepan-1-yl)-4-methyl-6-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID169124296
Molecular FormulaC20H27ClF3N3O
Molecular Weight417.90 g/mol
Exact Mass417.18
IUPAC NameN-[(E)-but-2-en-2-yl]-5-chloro-2-(4,4-dimethylazepan-1-yl)-4-methyl-6-(trifluoromethyl)pyridine-3-carboxamide
SMILESC/C=C(\C)NC(=O)c1c(N2CCCC(C)(C)CC2)nc(C(F)(F)F)c(Cl)c1C
InChIInChI=1S/C20H27ClF3N3O/c1-6-12(2)25-18(28)14-13(3)15(21)16(20(22,23)24)26-17(14)27-10-7-8-19(4,5)9-11-27/h6H,7-11H2,1-5H3,(H,25,28)/b12-6+
InChIKeyBCKZZMXYAJZYQA-WUXMJOGZSA-N
XLogP5.73
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.90
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-but-2-en-2-yl]-5-chloro-2-(4,4-dimethylazepan-1-yl)-4-methyl-6-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of N-[(E)-but-2-en-2-yl]-5-chloro-2-(4,4-dimethylazepan-1-yl)-4-methyl-6-(trifluoromethyl)pyridine-3-carboxamide (CID 169124296) is N-[(E)-but-2-en-2-yl]-5-chloro-2-(4,4-dimethylazepan-1-yl)-4-methyl-6-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[(E)-but-2-en-2-yl]-5-chloro-2-(4,4-dimethylazepan-1-yl)-4-methyl-6-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for N-[(E)-but-2-en-2-yl]-5-chloro-2-(4,4-dimethylazepan-1-yl)-4-methyl-6-(trifluoromethyl)pyridine-3-carboxamide is C/C=C(\C)NC(=O)c1c(N2CCCC(C)(C)CC2)nc(C(F)(F)F)c(Cl)c1C.
What is the InChIKey of N-[(E)-but-2-en-2-yl]-5-chloro-2-(4,4-dimethylazepan-1-yl)-4-methyl-6-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is BCKZZMXYAJZYQA-WUXMJOGZSA-N. The full InChI is InChI=1S/C20H27ClF3N3O/c1-6-12(2)25-18(28)14-13(3)15(21)16(20(22,23)24)26-17(14)27-10-7-8-19(4,5)9-11-27/h6H,7-11H2,1-5H3,(H,25,28)/b12-6+.
What are the key properties of N-[(E)-but-2-en-2-yl]-5-chloro-2-(4,4-dimethylazepan-1-yl)-4-methyl-6-(trifluoromethyl)pyridine-3-carboxamide?
N-[(E)-but-2-en-2-yl]-5-chloro-2-(4,4-dimethylazepan-1-yl)-4-methyl-6-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 417.90 g/mol, XLogP of 5.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-but-2-en-2-yl]-5-chloro-2-(4,4-dimethylazepan-1-yl)-4-methyl-6-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 169124296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).