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

C22H25F2NO2 — CID 22452632

IUPACN-[2-(3,4-difluorophenyl)-4-hydroxybutyl]-N-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxamide
SMILESCN(CC(CCO)c1ccc(F)c(F)c1)C(=O)c1cccc2c1CCCC2
InChIInChI=1S/C22H25F2NO2/c1-25(14-17(11-12-26)16-9-10-20(23)21(24)13-16)22(27)19-8-4-6-15-5-2-3-7-18(15)19/h4,6,8-10,13,17,26H,2-3,5,7,11-12,14H2,1H3
InChIKeyXOWOGCFLAGJENZ-UHFFFAOYSA-N
MW373.44 g/mol
LogP4.08
Rot. Bonds6

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

N-[2-(3,4-difluorophenyl)-4-hydroxybutyl]-N-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxamide (PubChem CID 22452632) has the molecular formula C22H25F2NO2 and a molecular weight of 373.44 g/mol. Its IUPAC name is N-[2-(3,4-difluorophenyl)-4-hydroxybutyl]-N-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-difluorophenyl)-4-hydroxybutyl]-N-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxamide
PubChem CID22452632
Molecular FormulaC22H25F2NO2
Molecular Weight373.44 g/mol
Exact Mass373.19
IUPAC NameN-[2-(3,4-difluorophenyl)-4-hydroxybutyl]-N-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxamide
SMILESCN(CC(CCO)c1ccc(F)c(F)c1)C(=O)c1cccc2c1CCCC2
InChIInChI=1S/C22H25F2NO2/c1-25(14-17(11-12-26)16-9-10-20(23)21(24)13-16)22(27)19-8-4-6-15-5-2-3-7-18(15)19/h4,6,8-10,13,17,26H,2-3,5,7,11-12,14H2,1H3
InChIKeyXOWOGCFLAGJENZ-UHFFFAOYSA-N
XLogP4.08
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.44
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-difluorophenyl)-4-hydroxybutyl]-N-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxamide?
The IUPAC name of N-[2-(3,4-difluorophenyl)-4-hydroxybutyl]-N-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxamide (CID 22452632) is N-[2-(3,4-difluorophenyl)-4-hydroxybutyl]-N-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxamide.
What is the SMILES notation for N-[2-(3,4-difluorophenyl)-4-hydroxybutyl]-N-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxamide?
The canonical SMILES for N-[2-(3,4-difluorophenyl)-4-hydroxybutyl]-N-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxamide is CN(CC(CCO)c1ccc(F)c(F)c1)C(=O)c1cccc2c1CCCC2.
What is the InChIKey of N-[2-(3,4-difluorophenyl)-4-hydroxybutyl]-N-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxamide?
The InChIKey is XOWOGCFLAGJENZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2NO2/c1-25(14-17(11-12-26)16-9-10-20(23)21(24)13-16)22(27)19-8-4-6-15-5-2-3-7-18(15)19/h4,6,8-10,13,17,26H,2-3,5,7,11-12,14H2,1H3.
What are the key properties of N-[2-(3,4-difluorophenyl)-4-hydroxybutyl]-N-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxamide?
N-[2-(3,4-difluorophenyl)-4-hydroxybutyl]-N-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxamide has a molecular weight of 373.44 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-difluorophenyl)-4-hydroxybutyl]-N-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxamide is sourced from PubChem (CID 22452632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).