N-(3-methylbutyl)-5-phenyl-N-[[3-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]methyl]pyridine-3-carboxamide

C29H29F3N4O — CID 44524047

IUPACN-(3-methylbutyl)-5-phenyl-N-[[3-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]methyl]pyridine-3-carboxamide
SMILESCC(C)CCN(Cc1cncn1Cc1cccc(C(F)(F)F)c1)C(=O)c1cncc(-c2ccccc2)c1
InChIInChI=1S/C29H29F3N4O/c1-21(2)11-12-35(28(37)25-14-24(15-33-16-25)23-8-4-3-5-9-23)19-27-17-34-20-36(27)18-22-7-6-10-26(13-22)29(30,31)32/h3-10,13-17,20-21H,11-12,18-19H2,1-2H3
InChIKeyJHCJCSAMQHBXNH-UHFFFAOYSA-N
MW506.57 g/mol
LogP6.70
Rot. Bonds9

About N-(3-methylbutyl)-5-phenyl-N-[[3-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]methyl]pyridine-3-carboxamide

N-(3-methylbutyl)-5-phenyl-N-[[3-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]methyl]pyridine-3-carboxamide (PubChem CID 44524047) has the molecular formula C29H29F3N4O and a molecular weight of 506.57 g/mol. Its IUPAC name is N-(3-methylbutyl)-5-phenyl-N-[[3-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]methyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(3-methylbutyl)-5-phenyl-N-[[3-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]methyl]pyridine-3-carboxamide
PubChem CID44524047
Molecular FormulaC29H29F3N4O
Molecular Weight506.57 g/mol
Exact Mass506.23
IUPAC NameN-(3-methylbutyl)-5-phenyl-N-[[3-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]methyl]pyridine-3-carboxamide
SMILESCC(C)CCN(Cc1cncn1Cc1cccc(C(F)(F)F)c1)C(=O)c1cncc(-c2ccccc2)c1
InChIInChI=1S/C29H29F3N4O/c1-21(2)11-12-35(28(37)25-14-24(15-33-16-25)23-8-4-3-5-9-23)19-27-17-34-20-36(27)18-22-7-6-10-26(13-22)29(30,31)32/h3-10,13-17,20-21H,11-12,18-19H2,1-2H3
InChIKeyJHCJCSAMQHBXNH-UHFFFAOYSA-N
XLogP6.70
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.57
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-methylbutyl)-5-phenyl-N-[[3-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]methyl]pyridine-3-carboxamide?
The IUPAC name of N-(3-methylbutyl)-5-phenyl-N-[[3-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]methyl]pyridine-3-carboxamide (CID 44524047) is N-(3-methylbutyl)-5-phenyl-N-[[3-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]methyl]pyridine-3-carboxamide.
What is the SMILES notation for N-(3-methylbutyl)-5-phenyl-N-[[3-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]methyl]pyridine-3-carboxamide?
The canonical SMILES for N-(3-methylbutyl)-5-phenyl-N-[[3-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]methyl]pyridine-3-carboxamide is CC(C)CCN(Cc1cncn1Cc1cccc(C(F)(F)F)c1)C(=O)c1cncc(-c2ccccc2)c1.
What is the InChIKey of N-(3-methylbutyl)-5-phenyl-N-[[3-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]methyl]pyridine-3-carboxamide?
The InChIKey is JHCJCSAMQHBXNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N4O/c1-21(2)11-12-35(28(37)25-14-24(15-33-16-25)23-8-4-3-5-9-23)19-27-17-34-20-36(27)18-22-7-6-10-26(13-22)29(30,31)32/h3-10,13-17,20-21H,11-12,18-19H2,1-2H3.
What are the key properties of N-(3-methylbutyl)-5-phenyl-N-[[3-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]methyl]pyridine-3-carboxamide?
N-(3-methylbutyl)-5-phenyl-N-[[3-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]methyl]pyridine-3-carboxamide has a molecular weight of 506.57 g/mol, XLogP of 6.70, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbutyl)-5-phenyl-N-[[3-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]methyl]pyridine-3-carboxamide is sourced from PubChem (CID 44524047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).