N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,6-dimethyl-4-phenylpyridine-3-carboxamide

C23H18F6N2O — CID 54585203

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,6-dimethyl-4-phenylpyridine-3-carboxamide
SMILESCc1cc(-c2ccccc2)c(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(C)n1
InChIInChI=1S/C23H18F6N2O/c1-13-8-19(16-6-4-3-5-7-16)20(14(2)31-13)21(32)30-12-15-9-17(22(24,25)26)11-18(10-15)23(27,28)29/h3-11H,12H2,1-2H3,(H,30,32)
InChIKeySKLLXNKQWQRXIR-UHFFFAOYSA-N
MW452.40 g/mol
LogP6.33
Rot. Bonds4

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,6-dimethyl-4-phenylpyridine-3-carboxamide

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,6-dimethyl-4-phenylpyridine-3-carboxamide (PubChem CID 54585203) has the molecular formula C23H18F6N2O and a molecular weight of 452.40 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,6-dimethyl-4-phenylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,6-dimethyl-4-phenylpyridine-3-carboxamide
PubChem CID54585203
Molecular FormulaC23H18F6N2O
Molecular Weight452.40 g/mol
Exact Mass452.13
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,6-dimethyl-4-phenylpyridine-3-carboxamide
SMILESCc1cc(-c2ccccc2)c(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(C)n1
InChIInChI=1S/C23H18F6N2O/c1-13-8-19(16-6-4-3-5-7-16)20(14(2)31-13)21(32)30-12-15-9-17(22(24,25)26)11-18(10-15)23(27,28)29/h3-11H,12H2,1-2H3,(H,30,32)
InChIKeySKLLXNKQWQRXIR-UHFFFAOYSA-N
XLogP6.33
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.40
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,6-dimethyl-4-phenylpyridine-3-carboxamide?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,6-dimethyl-4-phenylpyridine-3-carboxamide (CID 54585203) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,6-dimethyl-4-phenylpyridine-3-carboxamide.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,6-dimethyl-4-phenylpyridine-3-carboxamide?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,6-dimethyl-4-phenylpyridine-3-carboxamide is Cc1cc(-c2ccccc2)c(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(C)n1.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,6-dimethyl-4-phenylpyridine-3-carboxamide?
The InChIKey is SKLLXNKQWQRXIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F6N2O/c1-13-8-19(16-6-4-3-5-7-16)20(14(2)31-13)21(32)30-12-15-9-17(22(24,25)26)11-18(10-15)23(27,28)29/h3-11H,12H2,1-2H3,(H,30,32).
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,6-dimethyl-4-phenylpyridine-3-carboxamide?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,6-dimethyl-4-phenylpyridine-3-carboxamide has a molecular weight of 452.40 g/mol, XLogP of 6.33, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,6-dimethyl-4-phenylpyridine-3-carboxamide is sourced from PubChem (CID 54585203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).