3,5-difluoro-N-[(1R,2S)-2-methylcyclohexyl]-4-prop-2-ynoxybenzamide

C17H19F2NO2 — CID 87640430

IUPAC3,5-difluoro-N-[(1R,2S)-2-methylcyclohexyl]-4-prop-2-ynoxybenzamide
SMILESC#CCOc1c(F)cc(C(=O)N[C@@H]2CCCC[C@@H]2C)cc1F
InChIInChI=1S/C17H19F2NO2/c1-3-8-22-16-13(18)9-12(10-14(16)19)17(21)20-15-7-5-4-6-11(15)2/h1,9-11,15H,4-8H2,2H3,(H,20,21)/t11-,15+/m0/s1
InChIKeyJKIWBUDFQDBWDG-XHDPSFHLSA-N
MW307.34 g/mol
LogP3.29
Rot. Bonds4

About 3,5-difluoro-N-[(1R,2S)-2-methylcyclohexyl]-4-prop-2-ynoxybenzamide

3,5-difluoro-N-[(1R,2S)-2-methylcyclohexyl]-4-prop-2-ynoxybenzamide (PubChem CID 87640430) has the molecular formula C17H19F2NO2 and a molecular weight of 307.34 g/mol. Its IUPAC name is 3,5-difluoro-N-[(1R,2S)-2-methylcyclohexyl]-4-prop-2-ynoxybenzamide.

Molecular Properties

Compound Name3,5-difluoro-N-[(1R,2S)-2-methylcyclohexyl]-4-prop-2-ynoxybenzamide
PubChem CID87640430
Molecular FormulaC17H19F2NO2
Molecular Weight307.34 g/mol
Exact Mass307.14
IUPAC Name3,5-difluoro-N-[(1R,2S)-2-methylcyclohexyl]-4-prop-2-ynoxybenzamide
SMILESC#CCOc1c(F)cc(C(=O)N[C@@H]2CCCC[C@@H]2C)cc1F
InChIInChI=1S/C17H19F2NO2/c1-3-8-22-16-13(18)9-12(10-14(16)19)17(21)20-15-7-5-4-6-11(15)2/h1,9-11,15H,4-8H2,2H3,(H,20,21)/t11-,15+/m0/s1
InChIKeyJKIWBUDFQDBWDG-XHDPSFHLSA-N
XLogP3.29
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.34
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3,5-difluoro-N-[(1R,2S)-2-methylcyclohexyl]-4-prop-2-ynoxybenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-aminocyclohexyl)-3,5-difluoro-4-prop-2-ynoxybenzamide
CID 59290522
[2-[(3,5-difluoro-4-prop-2-ynoxybenzoyl)amino]cyclohexyl] acetate
CID 59290537
N-cyclohexyl-3,5-difluoro-4-prop-2-ynoxybenzamide
CID 57445697
3,5-difluoro-4-methoxy-N-(2-methylcyclohexyl)benzamide
CID 59356103
N-(cyclopentylmethyl)-3,5-difluoro-4-prop-2-ynoxybenzamide
CID 57445704
N-cyclopentyl-3-fluoro-4-prop-2-ynoxybenzamide
CID 57445692
1-N,4-N-bis[(1S,2R)-2-methylcyclohexyl]benzene-1,4-dicarboxamide
CID 124805645
3,5-diamino-N-(2-methylcyclohexyl)benzamide
CID 61090027
4-fluoro-N-[(1R,2S)-2-methylcyclohexyl]benzamide
CID 2098476
3-chloro-4,5-dimethoxy-N-[(1S,2S)-2-methylcyclohexyl]benzamide
CID 9403796
3-bromo-4-fluoro-N-(2-methylcycloheptyl)benzamide
CID 114020017
N-[(1-cyanocyclohexyl)methyl]-3,5-difluoro-4-prop-2-ynoxybenzamide
CID 87366928

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-N-[(1R,2S)-2-methylcyclohexyl]-4-prop-2-ynoxybenzamide?
The IUPAC name of 3,5-difluoro-N-[(1R,2S)-2-methylcyclohexyl]-4-prop-2-ynoxybenzamide (CID 87640430) is 3,5-difluoro-N-[(1R,2S)-2-methylcyclohexyl]-4-prop-2-ynoxybenzamide.
What is the SMILES notation for 3,5-difluoro-N-[(1R,2S)-2-methylcyclohexyl]-4-prop-2-ynoxybenzamide?
The canonical SMILES for 3,5-difluoro-N-[(1R,2S)-2-methylcyclohexyl]-4-prop-2-ynoxybenzamide is C#CCOc1c(F)cc(C(=O)N[C@@H]2CCCC[C@@H]2C)cc1F.
What is the InChIKey of 3,5-difluoro-N-[(1R,2S)-2-methylcyclohexyl]-4-prop-2-ynoxybenzamide?
The InChIKey is JKIWBUDFQDBWDG-XHDPSFHLSA-N. The full InChI is InChI=1S/C17H19F2NO2/c1-3-8-22-16-13(18)9-12(10-14(16)19)17(21)20-15-7-5-4-6-11(15)2/h1,9-11,15H,4-8H2,2H3,(H,20,21)/t11-,15+/m0/s1.
What are the key properties of 3,5-difluoro-N-[(1R,2S)-2-methylcyclohexyl]-4-prop-2-ynoxybenzamide?
3,5-difluoro-N-[(1R,2S)-2-methylcyclohexyl]-4-prop-2-ynoxybenzamide has a molecular weight of 307.34 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-N-[(1R,2S)-2-methylcyclohexyl]-4-prop-2-ynoxybenzamide is sourced from PubChem (CID 87640430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).