3-(4,4-difluoroazepan-1-yl)-2,5-dimethyl-N-(3-methylsulfanylphenyl)-6-(trifluoromethyl)pyridine-4-carboxamide

C22H24F5N3OS — CID 176694743

IUPAC3-(4,4-difluoroazepan-1-yl)-2,5-dimethyl-N-(3-methylsulfanylphenyl)-6-(trifluoromethyl)pyridine-4-carboxamide
SMILESCSc1cccc(NC(=O)c2c(C)c(C(F)(F)F)nc(C)c2N2CCCC(F)(F)CC2)c1
InChIInChI=1S/C22H24F5N3OS/c1-13-17(20(31)29-15-6-4-7-16(12-15)32-3)18(14(2)28-19(13)22(25,26)27)30-10-5-8-21(23,24)9-11-30/h4,6-7,12H,5,8-11H2,1-3H3,(H,29,31)
InChIKeyPWSQZUNXFAIPCG-UHFFFAOYSA-N
MW473.51 g/mol
LogP6.32
Rot. Bonds4

About 3-(4,4-difluoroazepan-1-yl)-2,5-dimethyl-N-(3-methylsulfanylphenyl)-6-(trifluoromethyl)pyridine-4-carboxamide

3-(4,4-difluoroazepan-1-yl)-2,5-dimethyl-N-(3-methylsulfanylphenyl)-6-(trifluoromethyl)pyridine-4-carboxamide (PubChem CID 176694743) has the molecular formula C22H24F5N3OS and a molecular weight of 473.51 g/mol. Its IUPAC name is 3-(4,4-difluoroazepan-1-yl)-2,5-dimethyl-N-(3-methylsulfanylphenyl)-6-(trifluoromethyl)pyridine-4-carboxamide.

Molecular Properties

Compound Name3-(4,4-difluoroazepan-1-yl)-2,5-dimethyl-N-(3-methylsulfanylphenyl)-6-(trifluoromethyl)pyridine-4-carboxamide
PubChem CID176694743
Molecular FormulaC22H24F5N3OS
Molecular Weight473.51 g/mol
Exact Mass473.16
IUPAC Name3-(4,4-difluoroazepan-1-yl)-2,5-dimethyl-N-(3-methylsulfanylphenyl)-6-(trifluoromethyl)pyridine-4-carboxamide
SMILESCSc1cccc(NC(=O)c2c(C)c(C(F)(F)F)nc(C)c2N2CCCC(F)(F)CC2)c1
InChIInChI=1S/C22H24F5N3OS/c1-13-17(20(31)29-15-6-4-7-16(12-15)32-3)18(14(2)28-19(13)22(25,26)27)30-10-5-8-21(23,24)9-11-30/h4,6-7,12H,5,8-11H2,1-3H3,(H,29,31)
InChIKeyPWSQZUNXFAIPCG-UHFFFAOYSA-N
XLogP6.32
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.51
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4,4-difluoroazepan-1-yl)-2,5-dimethyl-N-(3-methylsulfanylphenyl)-6-(trifluoromethyl)pyridine-4-carboxamide?
The IUPAC name of 3-(4,4-difluoroazepan-1-yl)-2,5-dimethyl-N-(3-methylsulfanylphenyl)-6-(trifluoromethyl)pyridine-4-carboxamide (CID 176694743) is 3-(4,4-difluoroazepan-1-yl)-2,5-dimethyl-N-(3-methylsulfanylphenyl)-6-(trifluoromethyl)pyridine-4-carboxamide.
What is the SMILES notation for 3-(4,4-difluoroazepan-1-yl)-2,5-dimethyl-N-(3-methylsulfanylphenyl)-6-(trifluoromethyl)pyridine-4-carboxamide?
The canonical SMILES for 3-(4,4-difluoroazepan-1-yl)-2,5-dimethyl-N-(3-methylsulfanylphenyl)-6-(trifluoromethyl)pyridine-4-carboxamide is CSc1cccc(NC(=O)c2c(C)c(C(F)(F)F)nc(C)c2N2CCCC(F)(F)CC2)c1.
What is the InChIKey of 3-(4,4-difluoroazepan-1-yl)-2,5-dimethyl-N-(3-methylsulfanylphenyl)-6-(trifluoromethyl)pyridine-4-carboxamide?
The InChIKey is PWSQZUNXFAIPCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F5N3OS/c1-13-17(20(31)29-15-6-4-7-16(12-15)32-3)18(14(2)28-19(13)22(25,26)27)30-10-5-8-21(23,24)9-11-30/h4,6-7,12H,5,8-11H2,1-3H3,(H,29,31).
What are the key properties of 3-(4,4-difluoroazepan-1-yl)-2,5-dimethyl-N-(3-methylsulfanylphenyl)-6-(trifluoromethyl)pyridine-4-carboxamide?
3-(4,4-difluoroazepan-1-yl)-2,5-dimethyl-N-(3-methylsulfanylphenyl)-6-(trifluoromethyl)pyridine-4-carboxamide has a molecular weight of 473.51 g/mol, XLogP of 6.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4-difluoroazepan-1-yl)-2,5-dimethyl-N-(3-methylsulfanylphenyl)-6-(trifluoromethyl)pyridine-4-carboxamide is sourced from PubChem (CID 176694743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).