N-[[3-[(3-chlorophenyl)methyl]imidazol-4-yl]methyl]-N-(3-methylbutyl)-5-phenylpyridine-3-carboxamide

C28H29ClN4O — CID 44524054

IUPACN-[[3-[(3-chlorophenyl)methyl]imidazol-4-yl]methyl]-N-(3-methylbutyl)-5-phenylpyridine-3-carboxamide
SMILESCC(C)CCN(Cc1cncn1Cc1cccc(Cl)c1)C(=O)c1cncc(-c2ccccc2)c1
InChIInChI=1S/C28H29ClN4O/c1-21(2)11-12-32(19-27-17-31-20-33(27)18-22-7-6-10-26(29)13-22)28(34)25-14-24(15-30-16-25)23-8-4-3-5-9-23/h3-10,13-17,20-21H,11-12,18-19H2,1-2H3
InChIKeyJWEGFAWIRXBZOJ-UHFFFAOYSA-N
MW473.02 g/mol
LogP6.34
Rot. Bonds9

About N-[[3-[(3-chlorophenyl)methyl]imidazol-4-yl]methyl]-N-(3-methylbutyl)-5-phenylpyridine-3-carboxamide

N-[[3-[(3-chlorophenyl)methyl]imidazol-4-yl]methyl]-N-(3-methylbutyl)-5-phenylpyridine-3-carboxamide (PubChem CID 44524054) has the molecular formula C28H29ClN4O and a molecular weight of 473.02 g/mol. Its IUPAC name is N-[[3-[(3-chlorophenyl)methyl]imidazol-4-yl]methyl]-N-(3-methylbutyl)-5-phenylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[3-[(3-chlorophenyl)methyl]imidazol-4-yl]methyl]-N-(3-methylbutyl)-5-phenylpyridine-3-carboxamide
PubChem CID44524054
Molecular FormulaC28H29ClN4O
Molecular Weight473.02 g/mol
Exact Mass472.20
IUPAC NameN-[[3-[(3-chlorophenyl)methyl]imidazol-4-yl]methyl]-N-(3-methylbutyl)-5-phenylpyridine-3-carboxamide
SMILESCC(C)CCN(Cc1cncn1Cc1cccc(Cl)c1)C(=O)c1cncc(-c2ccccc2)c1
InChIInChI=1S/C28H29ClN4O/c1-21(2)11-12-32(19-27-17-31-20-33(27)18-22-7-6-10-26(29)13-22)28(34)25-14-24(15-30-16-25)23-8-4-3-5-9-23/h3-10,13-17,20-21H,11-12,18-19H2,1-2H3
InChIKeyJWEGFAWIRXBZOJ-UHFFFAOYSA-N
XLogP6.34
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.02
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[(3-chlorophenyl)methyl]imidazol-4-yl]methyl]-N-(3-methylbutyl)-5-phenylpyridine-3-carboxamide?
The IUPAC name of N-[[3-[(3-chlorophenyl)methyl]imidazol-4-yl]methyl]-N-(3-methylbutyl)-5-phenylpyridine-3-carboxamide (CID 44524054) is N-[[3-[(3-chlorophenyl)methyl]imidazol-4-yl]methyl]-N-(3-methylbutyl)-5-phenylpyridine-3-carboxamide.
What is the SMILES notation for N-[[3-[(3-chlorophenyl)methyl]imidazol-4-yl]methyl]-N-(3-methylbutyl)-5-phenylpyridine-3-carboxamide?
The canonical SMILES for N-[[3-[(3-chlorophenyl)methyl]imidazol-4-yl]methyl]-N-(3-methylbutyl)-5-phenylpyridine-3-carboxamide is CC(C)CCN(Cc1cncn1Cc1cccc(Cl)c1)C(=O)c1cncc(-c2ccccc2)c1.
What is the InChIKey of N-[[3-[(3-chlorophenyl)methyl]imidazol-4-yl]methyl]-N-(3-methylbutyl)-5-phenylpyridine-3-carboxamide?
The InChIKey is JWEGFAWIRXBZOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN4O/c1-21(2)11-12-32(19-27-17-31-20-33(27)18-22-7-6-10-26(29)13-22)28(34)25-14-24(15-30-16-25)23-8-4-3-5-9-23/h3-10,13-17,20-21H,11-12,18-19H2,1-2H3.
What are the key properties of N-[[3-[(3-chlorophenyl)methyl]imidazol-4-yl]methyl]-N-(3-methylbutyl)-5-phenylpyridine-3-carboxamide?
N-[[3-[(3-chlorophenyl)methyl]imidazol-4-yl]methyl]-N-(3-methylbutyl)-5-phenylpyridine-3-carboxamide has a molecular weight of 473.02 g/mol, XLogP of 6.34, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(3-chlorophenyl)methyl]imidazol-4-yl]methyl]-N-(3-methylbutyl)-5-phenylpyridine-3-carboxamide is sourced from PubChem (CID 44524054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).