[2-[(3,5-difluoro-4-prop-2-ynoxybenzoyl)amino]cyclohexyl] acetate

C18H19F2NO4 — CID 59290537

IUPAC[2-[(3,5-difluoro-4-prop-2-ynoxybenzoyl)amino]cyclohexyl] acetate
SMILESC#CCOc1c(F)cc(C(=O)NC2CCCCC2OC(C)=O)cc1F
InChIInChI=1S/C18H19F2NO4/c1-3-8-24-17-13(19)9-12(10-14(17)20)18(23)21-15-6-4-5-7-16(15)25-11(2)22/h1,9-10,15-16H,4-8H2,2H3,(H,21,23)
InChIKeyPEAAMNBCECWIBS-UHFFFAOYSA-N
MW351.35 g/mol
LogP2.58
Rot. Bonds5

About [2-[(3,5-difluoro-4-prop-2-ynoxybenzoyl)amino]cyclohexyl] acetate

[2-[(3,5-difluoro-4-prop-2-ynoxybenzoyl)amino]cyclohexyl] acetate (PubChem CID 59290537) has the molecular formula C18H19F2NO4 and a molecular weight of 351.35 g/mol. Its IUPAC name is [2-[(3,5-difluoro-4-prop-2-ynoxybenzoyl)amino]cyclohexyl] acetate.

Molecular Properties

Compound Name[2-[(3,5-difluoro-4-prop-2-ynoxybenzoyl)amino]cyclohexyl] acetate
PubChem CID59290537
Molecular FormulaC18H19F2NO4
Molecular Weight351.35 g/mol
Exact Mass351.13
IUPAC Name[2-[(3,5-difluoro-4-prop-2-ynoxybenzoyl)amino]cyclohexyl] acetate
SMILESC#CCOc1c(F)cc(C(=O)NC2CCCCC2OC(C)=O)cc1F
InChIInChI=1S/C18H19F2NO4/c1-3-8-24-17-13(19)9-12(10-14(17)20)18(23)21-15-6-4-5-7-16(15)25-11(2)22/h1,9-10,15-16H,4-8H2,2H3,(H,21,23)
InChIKeyPEAAMNBCECWIBS-UHFFFAOYSA-N
XLogP2.58
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.35
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,5-difluoro-N-[(1R,2S)-2-methylcyclohexyl]-4-prop-2-ynoxybenzamide
CID 87640430
N-(2-aminocyclohexyl)-3,5-difluoro-4-prop-2-ynoxybenzamide
CID 59290522
N-cyclohexyl-3,5-difluoro-4-prop-2-ynoxybenzamide
CID 57445697
N-(cyclopentylmethyl)-3,5-difluoro-4-prop-2-ynoxybenzamide
CID 57445704
N-cyclopentyl-3-fluoro-4-prop-2-ynoxybenzamide
CID 57445692
3,5-difluoro-N-[1-(hydroxymethyl)cyclohexyl]-4-prop-2-ynoxybenzamide
CID 87365069
3,5-difluoro-4-methoxy-N-(2-methylcyclohexyl)benzamide
CID 59356103
N-(cyclohexylmethyl)-3-fluoro-5-nitro-4-prop-2-ynoxybenzamide
CID 59243696
N-[(1-cyanocyclohexyl)methyl]-3,5-difluoro-4-prop-2-ynoxybenzamide
CID 87366928
N-(cyclohexylmethyl)-3,5-dimethoxy-4-prop-2-ynoxybenzamide
CID 57445670
N-(cyclopentylmethyl)-3-fluoro-4-prop-2-ynoxybenzamide
CID 57445710
4-bromo-N-cyclohexyl-3,5-difluorobenzamide
CID 172646662

Frequently Asked Questions

What is the IUPAC name of [2-[(3,5-difluoro-4-prop-2-ynoxybenzoyl)amino]cyclohexyl] acetate?
The IUPAC name of [2-[(3,5-difluoro-4-prop-2-ynoxybenzoyl)amino]cyclohexyl] acetate (CID 59290537) is [2-[(3,5-difluoro-4-prop-2-ynoxybenzoyl)amino]cyclohexyl] acetate.
What is the SMILES notation for [2-[(3,5-difluoro-4-prop-2-ynoxybenzoyl)amino]cyclohexyl] acetate?
The canonical SMILES for [2-[(3,5-difluoro-4-prop-2-ynoxybenzoyl)amino]cyclohexyl] acetate is C#CCOc1c(F)cc(C(=O)NC2CCCCC2OC(C)=O)cc1F.
What is the InChIKey of [2-[(3,5-difluoro-4-prop-2-ynoxybenzoyl)amino]cyclohexyl] acetate?
The InChIKey is PEAAMNBCECWIBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2NO4/c1-3-8-24-17-13(19)9-12(10-14(17)20)18(23)21-15-6-4-5-7-16(15)25-11(2)22/h1,9-10,15-16H,4-8H2,2H3,(H,21,23).
What are the key properties of [2-[(3,5-difluoro-4-prop-2-ynoxybenzoyl)amino]cyclohexyl] acetate?
[2-[(3,5-difluoro-4-prop-2-ynoxybenzoyl)amino]cyclohexyl] acetate has a molecular weight of 351.35 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,5-difluoro-4-prop-2-ynoxybenzoyl)amino]cyclohexyl] acetate is sourced from PubChem (CID 59290537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).