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

C22H16F7N3O3S — CID 86670772

IUPACN-[4-(2-fluorophenyl)-3-pyridinyl]-N-(2-methylsulfonylethyl)-2,6-bis(trifluoromethyl)pyridine-4-carboxamide
SMILESCS(=O)(=O)CCN(C(=O)c1cc(C(F)(F)F)nc(C(F)(F)F)c1)c1cnccc1-c1ccccc1F
InChIInChI=1S/C22H16F7N3O3S/c1-36(34,35)9-8-32(17-12-30-7-6-15(17)14-4-2-3-5-16(14)23)20(33)13-10-18(21(24,25)26)31-19(11-13)22(27,28)29/h2-7,10-12H,8-9H2,1H3
InChIKeyLCSXDNSHJCBWBH-UHFFFAOYSA-N
MW535.44 g/mol
LogP5.01
Rot. Bonds6

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

N-[4-(2-fluorophenyl)-3-pyridinyl]-N-(2-methylsulfonylethyl)-2,6-bis(trifluoromethyl)pyridine-4-carboxamide (PubChem CID 86670772) has the molecular formula C22H16F7N3O3S and a molecular weight of 535.44 g/mol. Its IUPAC name is N-[4-(2-fluorophenyl)-3-pyridinyl]-N-(2-methylsulfonylethyl)-2,6-bis(trifluoromethyl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[4-(2-fluorophenyl)-3-pyridinyl]-N-(2-methylsulfonylethyl)-2,6-bis(trifluoromethyl)pyridine-4-carboxamide
PubChem CID86670772
Molecular FormulaC22H16F7N3O3S
Molecular Weight535.44 g/mol
Exact Mass535.08
IUPAC NameN-[4-(2-fluorophenyl)-3-pyridinyl]-N-(2-methylsulfonylethyl)-2,6-bis(trifluoromethyl)pyridine-4-carboxamide
SMILESCS(=O)(=O)CCN(C(=O)c1cc(C(F)(F)F)nc(C(F)(F)F)c1)c1cnccc1-c1ccccc1F
InChIInChI=1S/C22H16F7N3O3S/c1-36(34,35)9-8-32(17-12-30-7-6-15(17)14-4-2-3-5-16(14)23)20(33)13-10-18(21(24,25)26)31-19(11-13)22(27,28)29/h2-7,10-12H,8-9H2,1H3
InChIKeyLCSXDNSHJCBWBH-UHFFFAOYSA-N
XLogP5.01
TPSA80.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.44
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2-fluorophenyl)-3-pyridinyl]-N-(2-methylsulfonylethyl)-2,6-bis(trifluoromethyl)pyridine-4-carboxamide?
The IUPAC name of N-[4-(2-fluorophenyl)-3-pyridinyl]-N-(2-methylsulfonylethyl)-2,6-bis(trifluoromethyl)pyridine-4-carboxamide (CID 86670772) is N-[4-(2-fluorophenyl)-3-pyridinyl]-N-(2-methylsulfonylethyl)-2,6-bis(trifluoromethyl)pyridine-4-carboxamide.
What is the SMILES notation for N-[4-(2-fluorophenyl)-3-pyridinyl]-N-(2-methylsulfonylethyl)-2,6-bis(trifluoromethyl)pyridine-4-carboxamide?
The canonical SMILES for N-[4-(2-fluorophenyl)-3-pyridinyl]-N-(2-methylsulfonylethyl)-2,6-bis(trifluoromethyl)pyridine-4-carboxamide is CS(=O)(=O)CCN(C(=O)c1cc(C(F)(F)F)nc(C(F)(F)F)c1)c1cnccc1-c1ccccc1F.
What is the InChIKey of N-[4-(2-fluorophenyl)-3-pyridinyl]-N-(2-methylsulfonylethyl)-2,6-bis(trifluoromethyl)pyridine-4-carboxamide?
The InChIKey is LCSXDNSHJCBWBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F7N3O3S/c1-36(34,35)9-8-32(17-12-30-7-6-15(17)14-4-2-3-5-16(14)23)20(33)13-10-18(21(24,25)26)31-19(11-13)22(27,28)29/h2-7,10-12H,8-9H2,1H3.
What are the key properties of N-[4-(2-fluorophenyl)-3-pyridinyl]-N-(2-methylsulfonylethyl)-2,6-bis(trifluoromethyl)pyridine-4-carboxamide?
N-[4-(2-fluorophenyl)-3-pyridinyl]-N-(2-methylsulfonylethyl)-2,6-bis(trifluoromethyl)pyridine-4-carboxamide has a molecular weight of 535.44 g/mol, XLogP of 5.01, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-fluorophenyl)-3-pyridinyl]-N-(2-methylsulfonylethyl)-2,6-bis(trifluoromethyl)pyridine-4-carboxamide is sourced from PubChem (CID 86670772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).