N-[(E)-1-[(3-chlorophenyl)methyl-ethenylamino]prop-1-en-2-yl]-5-(difluoromethyl)-6-(hydroxymethyl)pyridine-3-carboxamide

C20H20ClF2N3O2 — CID 154018657

IUPACN-[(E)-1-[(3-chlorophenyl)methyl-ethenylamino]prop-1-en-2-yl]-5-(difluoromethyl)-6-(hydroxymethyl)pyridine-3-carboxamide
SMILESC=CN(/C=C(\C)NC(=O)c1cnc(CO)c(C(F)F)c1)Cc1cccc(Cl)c1
InChIInChI=1S/C20H20ClF2N3O2/c1-3-26(11-14-5-4-6-16(21)7-14)10-13(2)25-20(28)15-8-17(19(22)23)18(12-27)24-9-15/h3-10,19,27H,1,11-12H2,2H3,(H,25,28)/b13-10+
InChIKeyZPOLESXFRJJCLP-JLHYYAGUSA-N
MW407.85 g/mol
LogP4.40
Rot. Bonds8

About N-[(E)-1-[(3-chlorophenyl)methyl-ethenylamino]prop-1-en-2-yl]-5-(difluoromethyl)-6-(hydroxymethyl)pyridine-3-carboxamide

N-[(E)-1-[(3-chlorophenyl)methyl-ethenylamino]prop-1-en-2-yl]-5-(difluoromethyl)-6-(hydroxymethyl)pyridine-3-carboxamide (PubChem CID 154018657) has the molecular formula C20H20ClF2N3O2 and a molecular weight of 407.85 g/mol. Its IUPAC name is N-[(E)-1-[(3-chlorophenyl)methyl-ethenylamino]prop-1-en-2-yl]-5-(difluoromethyl)-6-(hydroxymethyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-1-[(3-chlorophenyl)methyl-ethenylamino]prop-1-en-2-yl]-5-(difluoromethyl)-6-(hydroxymethyl)pyridine-3-carboxamide
PubChem CID154018657
Molecular FormulaC20H20ClF2N3O2
Molecular Weight407.85 g/mol
Exact Mass407.12
IUPAC NameN-[(E)-1-[(3-chlorophenyl)methyl-ethenylamino]prop-1-en-2-yl]-5-(difluoromethyl)-6-(hydroxymethyl)pyridine-3-carboxamide
SMILESC=CN(/C=C(\C)NC(=O)c1cnc(CO)c(C(F)F)c1)Cc1cccc(Cl)c1
InChIInChI=1S/C20H20ClF2N3O2/c1-3-26(11-14-5-4-6-16(21)7-14)10-13(2)25-20(28)15-8-17(19(22)23)18(12-27)24-9-15/h3-10,19,27H,1,11-12H2,2H3,(H,25,28)/b13-10+
InChIKeyZPOLESXFRJJCLP-JLHYYAGUSA-N
XLogP4.40
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.85
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[(3-chlorophenyl)methyl]imidazol-4-yl]-5-(difluoromethyl)-6-(hydroxymethyl)pyridine-3-carboxamide
CID 129205649
N-[1-[(3-chlorophenyl)methyl]imidazol-4-yl]-5-(fluoromethyl)-6-(hydroxymethyl)pyridine-3-carboxamide
CID 142742815
N-[[1-[(3-chlorophenyl)methyl]imidazol-2-yl]methyl]-N-propan-2-ylacetamide
CID 42819003
methyl 2-[(3-chlorophenyl)methyl-(2-methoxy-2-oxoethyl)amino]acetate
CID 62952814
N'-[(3-chlorophenyl)methyl]-N'-propan-2-yl-N-pyridin-3-yloxamide
CID 99627345
N-[(3-chlorophenyl)methyl]-N-ethyl-2,2-difluoroacetamide
CID 103514771
[5-[(3-chlorophenyl)methyl-methylamino]-2-propan-2-ylpyrimidin-4-yl]methanol
CID 62088864
5-chloro-N-[(3-chlorophenyl)methyl]-N-methyl-6-(methylamino)pyridine-3-carboxamide
CID 62179255
1-(3-chlorophenyl)propan-2-one
CID 2734097
6-[[(3-chlorophenyl)methyl-methylamino]methyl]pyridine-2-carbohydrazide
CID 106909145
1-[(3-chlorophenyl)methyl-methylamino]propan-2-one
CID 60650818
N-[(3-chlorophenyl)methyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide
CID 63048898

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-[(3-chlorophenyl)methyl-ethenylamino]prop-1-en-2-yl]-5-(difluoromethyl)-6-(hydroxymethyl)pyridine-3-carboxamide?
The IUPAC name of N-[(E)-1-[(3-chlorophenyl)methyl-ethenylamino]prop-1-en-2-yl]-5-(difluoromethyl)-6-(hydroxymethyl)pyridine-3-carboxamide (CID 154018657) is N-[(E)-1-[(3-chlorophenyl)methyl-ethenylamino]prop-1-en-2-yl]-5-(difluoromethyl)-6-(hydroxymethyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[(E)-1-[(3-chlorophenyl)methyl-ethenylamino]prop-1-en-2-yl]-5-(difluoromethyl)-6-(hydroxymethyl)pyridine-3-carboxamide?
The canonical SMILES for N-[(E)-1-[(3-chlorophenyl)methyl-ethenylamino]prop-1-en-2-yl]-5-(difluoromethyl)-6-(hydroxymethyl)pyridine-3-carboxamide is C=CN(/C=C(\C)NC(=O)c1cnc(CO)c(C(F)F)c1)Cc1cccc(Cl)c1.
What is the InChIKey of N-[(E)-1-[(3-chlorophenyl)methyl-ethenylamino]prop-1-en-2-yl]-5-(difluoromethyl)-6-(hydroxymethyl)pyridine-3-carboxamide?
The InChIKey is ZPOLESXFRJJCLP-JLHYYAGUSA-N. The full InChI is InChI=1S/C20H20ClF2N3O2/c1-3-26(11-14-5-4-6-16(21)7-14)10-13(2)25-20(28)15-8-17(19(22)23)18(12-27)24-9-15/h3-10,19,27H,1,11-12H2,2H3,(H,25,28)/b13-10+.
What are the key properties of N-[(E)-1-[(3-chlorophenyl)methyl-ethenylamino]prop-1-en-2-yl]-5-(difluoromethyl)-6-(hydroxymethyl)pyridine-3-carboxamide?
N-[(E)-1-[(3-chlorophenyl)methyl-ethenylamino]prop-1-en-2-yl]-5-(difluoromethyl)-6-(hydroxymethyl)pyridine-3-carboxamide has a molecular weight of 407.85 g/mol, XLogP of 4.40, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-[(3-chlorophenyl)methyl-ethenylamino]prop-1-en-2-yl]-5-(difluoromethyl)-6-(hydroxymethyl)pyridine-3-carboxamide is sourced from PubChem (CID 154018657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).