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

C22H14F9N3O — CID 86670761

IUPACN-[4-(2-methylphenyl)-3-pyridinyl]-N-(2,2,2-trifluoroethyl)-2,6-bis(trifluoromethyl)pyridine-4-carboxamide
SMILESCc1ccccc1-c1ccncc1N(CC(F)(F)F)C(=O)c1cc(C(F)(F)F)nc(C(F)(F)F)c1
InChIInChI=1S/C22H14F9N3O/c1-12-4-2-3-5-14(12)15-6-7-32-10-16(15)34(11-20(23,24)25)19(35)13-8-17(21(26,27)28)33-18(9-13)22(29,30)31/h2-10H,11H2,1H3
InChIKeyMINOCKPUDZUSRG-UHFFFAOYSA-N
MW507.36 g/mol
LogP6.70
Rot. Bonds4

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

N-[4-(2-methylphenyl)-3-pyridinyl]-N-(2,2,2-trifluoroethyl)-2,6-bis(trifluoromethyl)pyridine-4-carboxamide (PubChem CID 86670761) has the molecular formula C22H14F9N3O and a molecular weight of 507.36 g/mol. Its IUPAC name is N-[4-(2-methylphenyl)-3-pyridinyl]-N-(2,2,2-trifluoroethyl)-2,6-bis(trifluoromethyl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[4-(2-methylphenyl)-3-pyridinyl]-N-(2,2,2-trifluoroethyl)-2,6-bis(trifluoromethyl)pyridine-4-carboxamide
PubChem CID86670761
Molecular FormulaC22H14F9N3O
Molecular Weight507.36 g/mol
Exact Mass507.10
IUPAC NameN-[4-(2-methylphenyl)-3-pyridinyl]-N-(2,2,2-trifluoroethyl)-2,6-bis(trifluoromethyl)pyridine-4-carboxamide
SMILESCc1ccccc1-c1ccncc1N(CC(F)(F)F)C(=O)c1cc(C(F)(F)F)nc(C(F)(F)F)c1
InChIInChI=1S/C22H14F9N3O/c1-12-4-2-3-5-14(12)15-6-7-32-10-16(15)34(11-20(23,24)25)19(35)13-8-17(21(26,27)28)33-18(9-13)22(29,30)31/h2-10H,11H2,1H3
InChIKeyMINOCKPUDZUSRG-UHFFFAOYSA-N
XLogP6.70
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.36
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2-methylphenyl)-3-pyridinyl]-N-(2,2,2-trifluoroethyl)-2,6-bis(trifluoromethyl)pyridine-4-carboxamide?
The IUPAC name of N-[4-(2-methylphenyl)-3-pyridinyl]-N-(2,2,2-trifluoroethyl)-2,6-bis(trifluoromethyl)pyridine-4-carboxamide (CID 86670761) is N-[4-(2-methylphenyl)-3-pyridinyl]-N-(2,2,2-trifluoroethyl)-2,6-bis(trifluoromethyl)pyridine-4-carboxamide.
What is the SMILES notation for N-[4-(2-methylphenyl)-3-pyridinyl]-N-(2,2,2-trifluoroethyl)-2,6-bis(trifluoromethyl)pyridine-4-carboxamide?
The canonical SMILES for N-[4-(2-methylphenyl)-3-pyridinyl]-N-(2,2,2-trifluoroethyl)-2,6-bis(trifluoromethyl)pyridine-4-carboxamide is Cc1ccccc1-c1ccncc1N(CC(F)(F)F)C(=O)c1cc(C(F)(F)F)nc(C(F)(F)F)c1.
What is the InChIKey of N-[4-(2-methylphenyl)-3-pyridinyl]-N-(2,2,2-trifluoroethyl)-2,6-bis(trifluoromethyl)pyridine-4-carboxamide?
The InChIKey is MINOCKPUDZUSRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F9N3O/c1-12-4-2-3-5-14(12)15-6-7-32-10-16(15)34(11-20(23,24)25)19(35)13-8-17(21(26,27)28)33-18(9-13)22(29,30)31/h2-10H,11H2,1H3.
What are the key properties of N-[4-(2-methylphenyl)-3-pyridinyl]-N-(2,2,2-trifluoroethyl)-2,6-bis(trifluoromethyl)pyridine-4-carboxamide?
N-[4-(2-methylphenyl)-3-pyridinyl]-N-(2,2,2-trifluoroethyl)-2,6-bis(trifluoromethyl)pyridine-4-carboxamide has a molecular weight of 507.36 g/mol, XLogP of 6.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-methylphenyl)-3-pyridinyl]-N-(2,2,2-trifluoroethyl)-2,6-bis(trifluoromethyl)pyridine-4-carboxamide is sourced from PubChem (CID 86670761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).