N-[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-N-methyl-2-methylsulfonyl-6-(trifluoromethyl)pyridine-4-carboxamide

C21H17F4N3O4S — CID 70663397

IUPACN-[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-N-methyl-2-methylsulfonyl-6-(trifluoromethyl)pyridine-4-carboxamide
SMILESCOc1cc(F)ccc1-c1ccncc1N(C)C(=O)c1cc(C(F)(F)F)nc(S(C)(=O)=O)c1
InChIInChI=1S/C21H17F4N3O4S/c1-28(16-11-26-7-6-14(16)15-5-4-13(22)10-17(15)32-2)20(29)12-8-18(21(23,24)25)27-19(9-12)33(3,30)31/h4-11H,1-3H3
InChIKeyKQISIXKPIGURDJ-UHFFFAOYSA-N
MW483.44 g/mol
LogP3.99
Rot. Bonds5

About N-[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-N-methyl-2-methylsulfonyl-6-(trifluoromethyl)pyridine-4-carboxamide

N-[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-N-methyl-2-methylsulfonyl-6-(trifluoromethyl)pyridine-4-carboxamide (PubChem CID 70663397) has the molecular formula C21H17F4N3O4S and a molecular weight of 483.44 g/mol. Its IUPAC name is N-[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-N-methyl-2-methylsulfonyl-6-(trifluoromethyl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-N-methyl-2-methylsulfonyl-6-(trifluoromethyl)pyridine-4-carboxamide
PubChem CID70663397
Molecular FormulaC21H17F4N3O4S
Molecular Weight483.44 g/mol
Exact Mass483.09
IUPAC NameN-[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-N-methyl-2-methylsulfonyl-6-(trifluoromethyl)pyridine-4-carboxamide
SMILESCOc1cc(F)ccc1-c1ccncc1N(C)C(=O)c1cc(C(F)(F)F)nc(S(C)(=O)=O)c1
InChIInChI=1S/C21H17F4N3O4S/c1-28(16-11-26-7-6-14(16)15-5-4-13(22)10-17(15)32-2)20(29)12-8-18(21(23,24)25)27-19(9-12)33(3,30)31/h4-11H,1-3H3
InChIKeyKQISIXKPIGURDJ-UHFFFAOYSA-N
XLogP3.99
TPSA89.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.44
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-N-methyl-2-methylsulfonyl-6-(trifluoromethyl)pyridine-4-carboxamide?
The IUPAC name of N-[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-N-methyl-2-methylsulfonyl-6-(trifluoromethyl)pyridine-4-carboxamide (CID 70663397) is N-[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-N-methyl-2-methylsulfonyl-6-(trifluoromethyl)pyridine-4-carboxamide.
What is the SMILES notation for N-[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-N-methyl-2-methylsulfonyl-6-(trifluoromethyl)pyridine-4-carboxamide?
The canonical SMILES for N-[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-N-methyl-2-methylsulfonyl-6-(trifluoromethyl)pyridine-4-carboxamide is COc1cc(F)ccc1-c1ccncc1N(C)C(=O)c1cc(C(F)(F)F)nc(S(C)(=O)=O)c1.
What is the InChIKey of N-[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-N-methyl-2-methylsulfonyl-6-(trifluoromethyl)pyridine-4-carboxamide?
The InChIKey is KQISIXKPIGURDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F4N3O4S/c1-28(16-11-26-7-6-14(16)15-5-4-13(22)10-17(15)32-2)20(29)12-8-18(21(23,24)25)27-19(9-12)33(3,30)31/h4-11H,1-3H3.
What are the key properties of N-[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-N-methyl-2-methylsulfonyl-6-(trifluoromethyl)pyridine-4-carboxamide?
N-[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-N-methyl-2-methylsulfonyl-6-(trifluoromethyl)pyridine-4-carboxamide has a molecular weight of 483.44 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-N-methyl-2-methylsulfonyl-6-(trifluoromethyl)pyridine-4-carboxamide is sourced from PubChem (CID 70663397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).