3-cyano-N-[2-(4-fluoro-2-methylphenyl)-4-hydroxybutyl]-N-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxamide

C24H27FN2O2 — CID 68976783

IUPAC3-cyano-N-[2-(4-fluoro-2-methylphenyl)-4-hydroxybutyl]-N-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxamide
SMILESCc1cc(F)ccc1C(CCO)CN(C)C(=O)c1cc(C#N)cc2c1CCCC2
InChIInChI=1S/C24H27FN2O2/c1-16-11-20(25)7-8-21(16)19(9-10-28)15-27(2)24(29)23-13-17(14-26)12-18-5-3-4-6-22(18)23/h7-8,11-13,19,28H,3-6,9-10,15H2,1-2H3
InChIKeyFWPDEAJJTIHMKF-UHFFFAOYSA-N
MW394.49 g/mol
LogP4.12
Rot. Bonds6

About 3-cyano-N-[2-(4-fluoro-2-methylphenyl)-4-hydroxybutyl]-N-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxamide

3-cyano-N-[2-(4-fluoro-2-methylphenyl)-4-hydroxybutyl]-N-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxamide (PubChem CID 68976783) has the molecular formula C24H27FN2O2 and a molecular weight of 394.49 g/mol. Its IUPAC name is 3-cyano-N-[2-(4-fluoro-2-methylphenyl)-4-hydroxybutyl]-N-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxamide.

Molecular Properties

Compound Name3-cyano-N-[2-(4-fluoro-2-methylphenyl)-4-hydroxybutyl]-N-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxamide
PubChem CID68976783
Molecular FormulaC24H27FN2O2
Molecular Weight394.49 g/mol
Exact Mass394.21
IUPAC Name3-cyano-N-[2-(4-fluoro-2-methylphenyl)-4-hydroxybutyl]-N-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxamide
SMILESCc1cc(F)ccc1C(CCO)CN(C)C(=O)c1cc(C#N)cc2c1CCCC2
InChIInChI=1S/C24H27FN2O2/c1-16-11-20(25)7-8-21(16)19(9-10-28)15-27(2)24(29)23-13-17(14-26)12-18-5-3-4-6-22(18)23/h7-8,11-13,19,28H,3-6,9-10,15H2,1-2H3
InChIKeyFWPDEAJJTIHMKF-UHFFFAOYSA-N
XLogP4.12
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.49
LogP ≤ 54.12
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-(4-fluoro-2-methylphenyl)-4-hydroxybutyl]-N-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxamide?
The IUPAC name of 3-cyano-N-[2-(4-fluoro-2-methylphenyl)-4-hydroxybutyl]-N-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxamide (CID 68976783) is 3-cyano-N-[2-(4-fluoro-2-methylphenyl)-4-hydroxybutyl]-N-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxamide.
What is the SMILES notation for 3-cyano-N-[2-(4-fluoro-2-methylphenyl)-4-hydroxybutyl]-N-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxamide?
The canonical SMILES for 3-cyano-N-[2-(4-fluoro-2-methylphenyl)-4-hydroxybutyl]-N-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxamide is Cc1cc(F)ccc1C(CCO)CN(C)C(=O)c1cc(C#N)cc2c1CCCC2.
What is the InChIKey of 3-cyano-N-[2-(4-fluoro-2-methylphenyl)-4-hydroxybutyl]-N-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxamide?
The InChIKey is FWPDEAJJTIHMKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN2O2/c1-16-11-20(25)7-8-21(16)19(9-10-28)15-27(2)24(29)23-13-17(14-26)12-18-5-3-4-6-22(18)23/h7-8,11-13,19,28H,3-6,9-10,15H2,1-2H3.
What are the key properties of 3-cyano-N-[2-(4-fluoro-2-methylphenyl)-4-hydroxybutyl]-N-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxamide?
3-cyano-N-[2-(4-fluoro-2-methylphenyl)-4-hydroxybutyl]-N-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxamide has a molecular weight of 394.49 g/mol, XLogP of 4.12, 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-(4-fluoro-2-methylphenyl)-4-hydroxybutyl]-N-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxamide is sourced from PubChem (CID 68976783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).