N-(2,2-difluoroethyl)-N-[4-(2-methylphenyl)-3-pyridinyl]-2,6-bis(trifluoromethyl)pyridine-4-carboxamide

C22H15F8N3O — CID 86670769

IUPACN-(2,2-difluoroethyl)-N-[4-(2-methylphenyl)-3-pyridinyl]-2,6-bis(trifluoromethyl)pyridine-4-carboxamide
SMILESCc1ccccc1-c1ccncc1N(CC(F)F)C(=O)c1cc(C(F)(F)F)nc(C(F)(F)F)c1
InChIInChI=1S/C22H15F8N3O/c1-12-4-2-3-5-14(12)15-6-7-31-10-16(15)33(11-19(23)24)20(34)13-8-17(21(25,26)27)32-18(9-13)22(28,29)30/h2-10,19H,11H2,1H3
InChIKeyPJRUVUQXYHSOFO-UHFFFAOYSA-N
MW489.37 g/mol
LogP6.40
Rot. Bonds5

About N-(2,2-difluoroethyl)-N-[4-(2-methylphenyl)-3-pyridinyl]-2,6-bis(trifluoromethyl)pyridine-4-carboxamide

N-(2,2-difluoroethyl)-N-[4-(2-methylphenyl)-3-pyridinyl]-2,6-bis(trifluoromethyl)pyridine-4-carboxamide (PubChem CID 86670769) has the molecular formula C22H15F8N3O and a molecular weight of 489.37 g/mol. Its IUPAC name is N-(2,2-difluoroethyl)-N-[4-(2-methylphenyl)-3-pyridinyl]-2,6-bis(trifluoromethyl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-(2,2-difluoroethyl)-N-[4-(2-methylphenyl)-3-pyridinyl]-2,6-bis(trifluoromethyl)pyridine-4-carboxamide
PubChem CID86670769
Molecular FormulaC22H15F8N3O
Molecular Weight489.37 g/mol
Exact Mass489.11
IUPAC NameN-(2,2-difluoroethyl)-N-[4-(2-methylphenyl)-3-pyridinyl]-2,6-bis(trifluoromethyl)pyridine-4-carboxamide
SMILESCc1ccccc1-c1ccncc1N(CC(F)F)C(=O)c1cc(C(F)(F)F)nc(C(F)(F)F)c1
InChIInChI=1S/C22H15F8N3O/c1-12-4-2-3-5-14(12)15-6-7-31-10-16(15)33(11-19(23)24)20(34)13-8-17(21(25,26)27)32-18(9-13)22(28,29)30/h2-10,19H,11H2,1H3
InChIKeyPJRUVUQXYHSOFO-UHFFFAOYSA-N
XLogP6.40
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.37
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoroethyl)-N-[4-(2-methylphenyl)-3-pyridinyl]-2,6-bis(trifluoromethyl)pyridine-4-carboxamide?
The IUPAC name of N-(2,2-difluoroethyl)-N-[4-(2-methylphenyl)-3-pyridinyl]-2,6-bis(trifluoromethyl)pyridine-4-carboxamide (CID 86670769) is N-(2,2-difluoroethyl)-N-[4-(2-methylphenyl)-3-pyridinyl]-2,6-bis(trifluoromethyl)pyridine-4-carboxamide.
What is the SMILES notation for N-(2,2-difluoroethyl)-N-[4-(2-methylphenyl)-3-pyridinyl]-2,6-bis(trifluoromethyl)pyridine-4-carboxamide?
The canonical SMILES for N-(2,2-difluoroethyl)-N-[4-(2-methylphenyl)-3-pyridinyl]-2,6-bis(trifluoromethyl)pyridine-4-carboxamide is Cc1ccccc1-c1ccncc1N(CC(F)F)C(=O)c1cc(C(F)(F)F)nc(C(F)(F)F)c1.
What is the InChIKey of N-(2,2-difluoroethyl)-N-[4-(2-methylphenyl)-3-pyridinyl]-2,6-bis(trifluoromethyl)pyridine-4-carboxamide?
The InChIKey is PJRUVUQXYHSOFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F8N3O/c1-12-4-2-3-5-14(12)15-6-7-31-10-16(15)33(11-19(23)24)20(34)13-8-17(21(25,26)27)32-18(9-13)22(28,29)30/h2-10,19H,11H2,1H3.
What are the key properties of N-(2,2-difluoroethyl)-N-[4-(2-methylphenyl)-3-pyridinyl]-2,6-bis(trifluoromethyl)pyridine-4-carboxamide?
N-(2,2-difluoroethyl)-N-[4-(2-methylphenyl)-3-pyridinyl]-2,6-bis(trifluoromethyl)pyridine-4-carboxamide has a molecular weight of 489.37 g/mol, XLogP of 6.40, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoroethyl)-N-[4-(2-methylphenyl)-3-pyridinyl]-2,6-bis(trifluoromethyl)pyridine-4-carboxamide is sourced from PubChem (CID 86670769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).