3-cyano-N-[2-(3,4-difluorophenyl)-4-hydroxybutyl]-N-methylnaphthalene-1-carboxamide

C23H20F2N2O2 — CID 22622295

IUPAC3-cyano-N-[2-(3,4-difluorophenyl)-4-hydroxybutyl]-N-methylnaphthalene-1-carboxamide
SMILESCN(CC(CCO)c1ccc(F)c(F)c1)C(=O)c1cc(C#N)cc2ccccc12
InChIInChI=1S/C23H20F2N2O2/c1-27(14-18(8-9-28)16-6-7-21(24)22(25)12-16)23(29)20-11-15(13-26)10-17-4-2-3-5-19(17)20/h2-7,10-12,18,28H,8-9,14H2,1H3
InChIKeyHOZPWLSVGBMSQP-UHFFFAOYSA-N
MW394.42 g/mol
LogP4.23
Rot. Bonds6

About 3-cyano-N-[2-(3,4-difluorophenyl)-4-hydroxybutyl]-N-methylnaphthalene-1-carboxamide

3-cyano-N-[2-(3,4-difluorophenyl)-4-hydroxybutyl]-N-methylnaphthalene-1-carboxamide (PubChem CID 22622295) has the molecular formula C23H20F2N2O2 and a molecular weight of 394.42 g/mol. Its IUPAC name is 3-cyano-N-[2-(3,4-difluorophenyl)-4-hydroxybutyl]-N-methylnaphthalene-1-carboxamide.

Molecular Properties

Compound Name3-cyano-N-[2-(3,4-difluorophenyl)-4-hydroxybutyl]-N-methylnaphthalene-1-carboxamide
PubChem CID22622295
Molecular FormulaC23H20F2N2O2
Molecular Weight394.42 g/mol
Exact Mass394.15
IUPAC Name3-cyano-N-[2-(3,4-difluorophenyl)-4-hydroxybutyl]-N-methylnaphthalene-1-carboxamide
SMILESCN(CC(CCO)c1ccc(F)c(F)c1)C(=O)c1cc(C#N)cc2ccccc12
InChIInChI=1S/C23H20F2N2O2/c1-27(14-18(8-9-28)16-6-7-21(24)22(25)12-16)23(29)20-11-15(13-26)10-17-4-2-3-5-19(17)20/h2-7,10-12,18,28H,8-9,14H2,1H3
InChIKeyHOZPWLSVGBMSQP-UHFFFAOYSA-N
XLogP4.23
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[2-(3,4-difluorophenyl)-4-hydroxybutyl]-N-methylnaphthalene-1-carboxamide?
The IUPAC name of 3-cyano-N-[2-(3,4-difluorophenyl)-4-hydroxybutyl]-N-methylnaphthalene-1-carboxamide (CID 22622295) is 3-cyano-N-[2-(3,4-difluorophenyl)-4-hydroxybutyl]-N-methylnaphthalene-1-carboxamide.
What is the SMILES notation for 3-cyano-N-[2-(3,4-difluorophenyl)-4-hydroxybutyl]-N-methylnaphthalene-1-carboxamide?
The canonical SMILES for 3-cyano-N-[2-(3,4-difluorophenyl)-4-hydroxybutyl]-N-methylnaphthalene-1-carboxamide is CN(CC(CCO)c1ccc(F)c(F)c1)C(=O)c1cc(C#N)cc2ccccc12.
What is the InChIKey of 3-cyano-N-[2-(3,4-difluorophenyl)-4-hydroxybutyl]-N-methylnaphthalene-1-carboxamide?
The InChIKey is HOZPWLSVGBMSQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F2N2O2/c1-27(14-18(8-9-28)16-6-7-21(24)22(25)12-16)23(29)20-11-15(13-26)10-17-4-2-3-5-19(17)20/h2-7,10-12,18,28H,8-9,14H2,1H3.
What are the key properties of 3-cyano-N-[2-(3,4-difluorophenyl)-4-hydroxybutyl]-N-methylnaphthalene-1-carboxamide?
3-cyano-N-[2-(3,4-difluorophenyl)-4-hydroxybutyl]-N-methylnaphthalene-1-carboxamide has a molecular weight of 394.42 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[2-(3,4-difluorophenyl)-4-hydroxybutyl]-N-methylnaphthalene-1-carboxamide is sourced from PubChem (CID 22622295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).