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

C23H19F6N3O3S — CID 86670776

IUPACN-[4-(2-methylphenyl)-3-pyridinyl]-N-(2-methylsulfonylethyl)-2,6-bis(trifluoromethyl)pyridine-4-carboxamide
SMILESCc1ccccc1-c1ccncc1N(CCS(C)(=O)=O)C(=O)c1cc(C(F)(F)F)nc(C(F)(F)F)c1
InChIInChI=1S/C23H19F6N3O3S/c1-14-5-3-4-6-16(14)17-7-8-30-13-18(17)32(9-10-36(2,34)35)21(33)15-11-19(22(24,25)26)31-20(12-15)23(27,28)29/h3-8,11-13H,9-10H2,1-2H3
InChIKeyQPVUSSBFHNSTMQ-UHFFFAOYSA-N
MW531.48 g/mol
LogP5.18
Rot. Bonds6

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

N-[4-(2-methylphenyl)-3-pyridinyl]-N-(2-methylsulfonylethyl)-2,6-bis(trifluoromethyl)pyridine-4-carboxamide (PubChem CID 86670776) has the molecular formula C23H19F6N3O3S and a molecular weight of 531.48 g/mol. Its IUPAC name is N-[4-(2-methylphenyl)-3-pyridinyl]-N-(2-methylsulfonylethyl)-2,6-bis(trifluoromethyl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[4-(2-methylphenyl)-3-pyridinyl]-N-(2-methylsulfonylethyl)-2,6-bis(trifluoromethyl)pyridine-4-carboxamide
PubChem CID86670776
Molecular FormulaC23H19F6N3O3S
Molecular Weight531.48 g/mol
Exact Mass531.11
IUPAC NameN-[4-(2-methylphenyl)-3-pyridinyl]-N-(2-methylsulfonylethyl)-2,6-bis(trifluoromethyl)pyridine-4-carboxamide
SMILESCc1ccccc1-c1ccncc1N(CCS(C)(=O)=O)C(=O)c1cc(C(F)(F)F)nc(C(F)(F)F)c1
InChIInChI=1S/C23H19F6N3O3S/c1-14-5-3-4-6-16(14)17-7-8-30-13-18(17)32(9-10-36(2,34)35)21(33)15-11-19(22(24,25)26)31-20(12-15)23(27,28)29/h3-8,11-13H,9-10H2,1-2H3
InChIKeyQPVUSSBFHNSTMQ-UHFFFAOYSA-N
XLogP5.18
TPSA80.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.48
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2-methylphenyl)-3-pyridinyl]-N-(2-methylsulfonylethyl)-2,6-bis(trifluoromethyl)pyridine-4-carboxamide?
The IUPAC name of N-[4-(2-methylphenyl)-3-pyridinyl]-N-(2-methylsulfonylethyl)-2,6-bis(trifluoromethyl)pyridine-4-carboxamide (CID 86670776) is N-[4-(2-methylphenyl)-3-pyridinyl]-N-(2-methylsulfonylethyl)-2,6-bis(trifluoromethyl)pyridine-4-carboxamide.
What is the SMILES notation for N-[4-(2-methylphenyl)-3-pyridinyl]-N-(2-methylsulfonylethyl)-2,6-bis(trifluoromethyl)pyridine-4-carboxamide?
The canonical SMILES for N-[4-(2-methylphenyl)-3-pyridinyl]-N-(2-methylsulfonylethyl)-2,6-bis(trifluoromethyl)pyridine-4-carboxamide is Cc1ccccc1-c1ccncc1N(CCS(C)(=O)=O)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-methylsulfonylethyl)-2,6-bis(trifluoromethyl)pyridine-4-carboxamide?
The InChIKey is QPVUSSBFHNSTMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F6N3O3S/c1-14-5-3-4-6-16(14)17-7-8-30-13-18(17)32(9-10-36(2,34)35)21(33)15-11-19(22(24,25)26)31-20(12-15)23(27,28)29/h3-8,11-13H,9-10H2,1-2H3.
What are the key properties of N-[4-(2-methylphenyl)-3-pyridinyl]-N-(2-methylsulfonylethyl)-2,6-bis(trifluoromethyl)pyridine-4-carboxamide?
N-[4-(2-methylphenyl)-3-pyridinyl]-N-(2-methylsulfonylethyl)-2,6-bis(trifluoromethyl)pyridine-4-carboxamide has a molecular weight of 531.48 g/mol, XLogP of 5.18, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-methylphenyl)-3-pyridinyl]-N-(2-methylsulfonylethyl)-2,6-bis(trifluoromethyl)pyridine-4-carboxamide is sourced from PubChem (CID 86670776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).