N-[[6-chloro-4-(2-methylphenyl)-3-pyridinyl]methyl]-3,5-bis(trifluoromethyl)benzamide

C22H15ClF6N2O — CID 123776153

IUPACN-[[6-chloro-4-(2-methylphenyl)-3-pyridinyl]methyl]-3,5-bis(trifluoromethyl)benzamide
SMILESCc1ccccc1-c1cc(Cl)ncc1CNC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C22H15ClF6N2O/c1-12-4-2-3-5-17(12)18-9-19(23)30-10-14(18)11-31-20(32)13-6-15(21(24,25)26)8-16(7-13)22(27,28)29/h2-10H,11H2,1H3,(H,31,32)
InChIKeyVUQAHXINNNMIAD-UHFFFAOYSA-N
MW472.82 g/mol
LogP6.68
Rot. Bonds4

About N-[[6-chloro-4-(2-methylphenyl)-3-pyridinyl]methyl]-3,5-bis(trifluoromethyl)benzamide

N-[[6-chloro-4-(2-methylphenyl)-3-pyridinyl]methyl]-3,5-bis(trifluoromethyl)benzamide (PubChem CID 123776153) has the molecular formula C22H15ClF6N2O and a molecular weight of 472.82 g/mol. Its IUPAC name is N-[[6-chloro-4-(2-methylphenyl)-3-pyridinyl]methyl]-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[[6-chloro-4-(2-methylphenyl)-3-pyridinyl]methyl]-3,5-bis(trifluoromethyl)benzamide
PubChem CID123776153
Molecular FormulaC22H15ClF6N2O
Molecular Weight472.82 g/mol
Exact Mass472.08
IUPAC NameN-[[6-chloro-4-(2-methylphenyl)-3-pyridinyl]methyl]-3,5-bis(trifluoromethyl)benzamide
SMILESCc1ccccc1-c1cc(Cl)ncc1CNC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C22H15ClF6N2O/c1-12-4-2-3-5-17(12)18-9-19(23)30-10-14(18)11-31-20(32)13-6-15(21(24,25)26)8-16(7-13)22(27,28)29/h2-10H,11H2,1H3,(H,31,32)
InChIKeyVUQAHXINNNMIAD-UHFFFAOYSA-N
XLogP6.68
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.82
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-[(4-phenyl-3-pyridinyl)methyl]-3,5-bis(trifluoromethyl)benzamide
CID 141359253
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(2-hydroxyethyl)-4-(2-methylphenyl)pyridine-3-carboxamide
CID 91253064
tert-butyl N-[[4-(2-benzoylphenyl)-6-chloro-3-pyridinyl]methyl]carbamate
CID 59302623
N-[(2,5-dimethylfuran-3-yl)methyl]-3,5-bis(trifluoromethyl)benzamide
CID 90536144
N-[(6-methylpyrimidin-4-yl)methyl]-3,5-bis(trifluoromethyl)benzamide
CID 122263448
N-[3-[(6-chloro-3-pyridinyl)amino]propyl]-3-methyl-5-(trifluoromethyl)benzamide
CID 88988711
3,5-bis(trifluoromethyl)-N-[(2,4,5-trimethoxyphenyl)methyl]benzamide
CID 18286098
2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-chloro-4-(2,3-dimethylphenyl)-3-pyridinyl]-N,2-dimethylbutanamide
CID 142983647
N-[(4,6-dichloro-3-pyridinyl)methyl]pyridine-3-carboxamide
CID 178023307
2-[3,5-bis(trifluoromethyl)phenyl]-N-[[2-(2-chlorophenyl)phenyl]methyl]-2-methylpropanamide
CID 57031934
N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(2-methylphenyl)-6-piperazin-1-ylpyridine-3-carboxamide
CID 91367279
N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(2-methylphenyl)-6-(2-trimethylsilylethynyl)pyridine-3-carboxamide
CID 90961364

Frequently Asked Questions

What is the IUPAC name of N-[[6-chloro-4-(2-methylphenyl)-3-pyridinyl]methyl]-3,5-bis(trifluoromethyl)benzamide?
The IUPAC name of N-[[6-chloro-4-(2-methylphenyl)-3-pyridinyl]methyl]-3,5-bis(trifluoromethyl)benzamide (CID 123776153) is N-[[6-chloro-4-(2-methylphenyl)-3-pyridinyl]methyl]-3,5-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-[[6-chloro-4-(2-methylphenyl)-3-pyridinyl]methyl]-3,5-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-[[6-chloro-4-(2-methylphenyl)-3-pyridinyl]methyl]-3,5-bis(trifluoromethyl)benzamide is Cc1ccccc1-c1cc(Cl)ncc1CNC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[[6-chloro-4-(2-methylphenyl)-3-pyridinyl]methyl]-3,5-bis(trifluoromethyl)benzamide?
The InChIKey is VUQAHXINNNMIAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClF6N2O/c1-12-4-2-3-5-17(12)18-9-19(23)30-10-14(18)11-31-20(32)13-6-15(21(24,25)26)8-16(7-13)22(27,28)29/h2-10H,11H2,1H3,(H,31,32).
What are the key properties of N-[[6-chloro-4-(2-methylphenyl)-3-pyridinyl]methyl]-3,5-bis(trifluoromethyl)benzamide?
N-[[6-chloro-4-(2-methylphenyl)-3-pyridinyl]methyl]-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 472.82 g/mol, XLogP of 6.68, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-chloro-4-(2-methylphenyl)-3-pyridinyl]methyl]-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 123776153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).