N-[(1-cyanocyclohexyl)methyl]-3,5-difluoro-4-prop-2-ynoxybenzamide

C18H18F2N2O2 — CID 87366928

IUPACN-[(1-cyanocyclohexyl)methyl]-3,5-difluoro-4-prop-2-ynoxybenzamide
SMILESC#CCOc1c(F)cc(C(=O)NCC2(C#N)CCCCC2)cc1F
InChIInChI=1S/C18H18F2N2O2/c1-2-8-24-16-14(19)9-13(10-15(16)20)17(23)22-12-18(11-21)6-4-3-5-7-18/h1,9-10H,3-8,12H2,(H,22,23)
InChIKeyARUUAAPUIQYGDY-UHFFFAOYSA-N
MW332.35 g/mol
LogP3.18
Rot. Bonds5

About N-[(1-cyanocyclohexyl)methyl]-3,5-difluoro-4-prop-2-ynoxybenzamide

N-[(1-cyanocyclohexyl)methyl]-3,5-difluoro-4-prop-2-ynoxybenzamide (PubChem CID 87366928) has the molecular formula C18H18F2N2O2 and a molecular weight of 332.35 g/mol. Its IUPAC name is N-[(1-cyanocyclohexyl)methyl]-3,5-difluoro-4-prop-2-ynoxybenzamide.

Molecular Properties

Compound NameN-[(1-cyanocyclohexyl)methyl]-3,5-difluoro-4-prop-2-ynoxybenzamide
PubChem CID87366928
Molecular FormulaC18H18F2N2O2
Molecular Weight332.35 g/mol
Exact Mass332.13
IUPAC NameN-[(1-cyanocyclohexyl)methyl]-3,5-difluoro-4-prop-2-ynoxybenzamide
SMILESC#CCOc1c(F)cc(C(=O)NCC2(C#N)CCCCC2)cc1F
InChIInChI=1S/C18H18F2N2O2/c1-2-8-24-16-14(19)9-13(10-15(16)20)17(23)22-12-18(11-21)6-4-3-5-7-18/h1,9-10H,3-8,12H2,(H,22,23)
InChIKeyARUUAAPUIQYGDY-UHFFFAOYSA-N
XLogP3.18
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.35
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,5-difluoro-N-[1-(hydroxymethyl)cyclohexyl]-4-prop-2-ynoxybenzamide
CID 87365069
N-(cyclopentylmethyl)-3,5-difluoro-4-prop-2-ynoxybenzamide
CID 57445704
N-cyclohexyl-3,5-difluoro-4-prop-2-ynoxybenzamide
CID 57445697
3,5-difluoro-N-[(1-hydroxycyclohexyl)methyl]-4-methoxybenzamide
CID 59356128
N-(2-aminocyclohexyl)-3,5-difluoro-4-prop-2-ynoxybenzamide
CID 59290522
N-(cyclohexylmethyl)-3-fluoro-5-nitro-4-prop-2-ynoxybenzamide
CID 59243696
3,5-difluoro-N-[(1R,2S)-2-methylcyclohexyl]-4-prop-2-ynoxybenzamide
CID 87640430
N-[[1-(aminomethyl)cyclohexyl]methyl]-3,4,5-trifluorobenzamide
CID 103970179
N-(cyclohexylmethyl)-2,3,5-trifluoro-4-prop-2-ynoxybenzamide
CID 59226988
2,5-difluoro-N-[(1-methylcyclohexyl)methyl]-6-prop-2-ynoxypyridine-3-carboxamide
CID 89000833
N-(cyclohexylmethyl)-3,5-dimethoxy-4-prop-2-ynoxybenzamide
CID 57445670
3-fluoro-N-(1-hydroxycyclohexyl)-N-methyl-4-prop-2-ynoxybenzamide
CID 87698555

Frequently Asked Questions

What is the IUPAC name of N-[(1-cyanocyclohexyl)methyl]-3,5-difluoro-4-prop-2-ynoxybenzamide?
The IUPAC name of N-[(1-cyanocyclohexyl)methyl]-3,5-difluoro-4-prop-2-ynoxybenzamide (CID 87366928) is N-[(1-cyanocyclohexyl)methyl]-3,5-difluoro-4-prop-2-ynoxybenzamide.
What is the SMILES notation for N-[(1-cyanocyclohexyl)methyl]-3,5-difluoro-4-prop-2-ynoxybenzamide?
The canonical SMILES for N-[(1-cyanocyclohexyl)methyl]-3,5-difluoro-4-prop-2-ynoxybenzamide is C#CCOc1c(F)cc(C(=O)NCC2(C#N)CCCCC2)cc1F.
What is the InChIKey of N-[(1-cyanocyclohexyl)methyl]-3,5-difluoro-4-prop-2-ynoxybenzamide?
The InChIKey is ARUUAAPUIQYGDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N2O2/c1-2-8-24-16-14(19)9-13(10-15(16)20)17(23)22-12-18(11-21)6-4-3-5-7-18/h1,9-10H,3-8,12H2,(H,22,23).
What are the key properties of N-[(1-cyanocyclohexyl)methyl]-3,5-difluoro-4-prop-2-ynoxybenzamide?
N-[(1-cyanocyclohexyl)methyl]-3,5-difluoro-4-prop-2-ynoxybenzamide has a molecular weight of 332.35 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-cyanocyclohexyl)methyl]-3,5-difluoro-4-prop-2-ynoxybenzamide is sourced from PubChem (CID 87366928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).