3-(2-cyclopropylethyl)-N-(3,5-dichloro-1-ethylpyridin-1-ium-4-yl)-4-(difluoromethoxy)benzamide

C20H21Cl2F2N2O2+ — CID 142964369

IUPAC3-(2-cyclopropylethyl)-N-(3,5-dichloro-1-ethylpyridin-1-ium-4-yl)-4-(difluoromethoxy)benzamide
SMILESCC[n+]1cc(Cl)c(NC(=O)c2ccc(OC(F)F)c(CCC3CC3)c2)c(Cl)c1
InChIInChI=1S/C20H20Cl2F2N2O2/c1-2-26-10-15(21)18(16(22)11-26)25-19(27)14-7-8-17(28-20(23)24)13(9-14)6-5-12-3-4-12/h7-12,20H,2-6H2,1H3/p+1
InChIKeyFQJBUEPEONOIRC-UHFFFAOYSA-O
MW430.30 g/mol
LogP5.50
Rot. Bonds8

About 3-(2-cyclopropylethyl)-N-(3,5-dichloro-1-ethylpyridin-1-ium-4-yl)-4-(difluoromethoxy)benzamide

3-(2-cyclopropylethyl)-N-(3,5-dichloro-1-ethylpyridin-1-ium-4-yl)-4-(difluoromethoxy)benzamide (PubChem CID 142964369) has the molecular formula C20H21Cl2F2N2O2+ and a molecular weight of 430.30 g/mol. Its IUPAC name is 3-(2-cyclopropylethyl)-N-(3,5-dichloro-1-ethylpyridin-1-ium-4-yl)-4-(difluoromethoxy)benzamide.

Molecular Properties

Compound Name3-(2-cyclopropylethyl)-N-(3,5-dichloro-1-ethylpyridin-1-ium-4-yl)-4-(difluoromethoxy)benzamide
PubChem CID142964369
Molecular FormulaC20H21Cl2F2N2O2+
Molecular Weight430.30 g/mol
Exact Mass429.09
IUPAC Name3-(2-cyclopropylethyl)-N-(3,5-dichloro-1-ethylpyridin-1-ium-4-yl)-4-(difluoromethoxy)benzamide
SMILESCC[n+]1cc(Cl)c(NC(=O)c2ccc(OC(F)F)c(CCC3CC3)c2)c(Cl)c1
InChIInChI=1S/C20H20Cl2F2N2O2/c1-2-26-10-15(21)18(16(22)11-26)25-19(27)14-7-8-17(28-20(23)24)13(9-14)6-5-12-3-4-12/h7-12,20H,2-6H2,1H3/p+1
InChIKeyFQJBUEPEONOIRC-UHFFFAOYSA-O
XLogP5.50
TPSA42.21 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.30
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

sodium;3-(cyclopropylmethoxy)-N-(3,5-dichloro-4-pyridinyl)-4-(difluoromethoxy)benzamide;hydroxide
CID 137440562
N-(3-chloro-5-iodo-4-pyridinyl)-3-(cyclopropylmethoxy)-4-(difluoromethoxy)benzamide
CID 70344985
3-cyclopentyloxy-N-(3,5-dichloro-4-pyridinyl)-4-(difluoromethoxy)benzamide
CID 21187878
3-(1-bromopropoxy)-N-(3,5-dichloro-4-pyridinyl)-4-(difluoromethoxy)benzamide
CID 140646532
4-(cyclopropylmethoxy)-N-[3,5-dichloro-2-(3-diethoxyphosphorylpropoxy)-4-pyridinyl]-3-(difluoromethoxy)benzamide
CID 59809750
methyl 2-[[3-(cyclopropylmethoxy)-4-(difluoromethoxy)benzoyl]amino]acetate
CID 175497729
1-[4-(difluoromethoxy)-3-ethylphenyl]ethanone
CID 170996131
3-chloro-N-[2-(difluoromethoxy)phenyl]-4-ethoxybenzamide
CID 1256588
ethyl 3-[5-[(3,5-dichloro-4-pyridinyl)carbamoyl]-2-(difluoromethoxy)phenoxy]benzoate
CID 71262642
4-(difluoromethoxy)-N-(1-ethyl-3,5-dimethylpyrazol-4-yl)-3-methoxybenzamide
CID 4864770
N-(2,6-dichlorophenyl)-4-methoxy-3-prop-2-enylbenzamide
CID 21367438
3-(difluoromethoxy)-N-(2-ethyl-2-hydroxybutyl)-4-methoxybenzamide
CID 56807264

Frequently Asked Questions

What is the IUPAC name of 3-(2-cyclopropylethyl)-N-(3,5-dichloro-1-ethylpyridin-1-ium-4-yl)-4-(difluoromethoxy)benzamide?
The IUPAC name of 3-(2-cyclopropylethyl)-N-(3,5-dichloro-1-ethylpyridin-1-ium-4-yl)-4-(difluoromethoxy)benzamide (CID 142964369) is 3-(2-cyclopropylethyl)-N-(3,5-dichloro-1-ethylpyridin-1-ium-4-yl)-4-(difluoromethoxy)benzamide.
What is the SMILES notation for 3-(2-cyclopropylethyl)-N-(3,5-dichloro-1-ethylpyridin-1-ium-4-yl)-4-(difluoromethoxy)benzamide?
The canonical SMILES for 3-(2-cyclopropylethyl)-N-(3,5-dichloro-1-ethylpyridin-1-ium-4-yl)-4-(difluoromethoxy)benzamide is CC[n+]1cc(Cl)c(NC(=O)c2ccc(OC(F)F)c(CCC3CC3)c2)c(Cl)c1.
What is the InChIKey of 3-(2-cyclopropylethyl)-N-(3,5-dichloro-1-ethylpyridin-1-ium-4-yl)-4-(difluoromethoxy)benzamide?
The InChIKey is FQJBUEPEONOIRC-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H20Cl2F2N2O2/c1-2-26-10-15(21)18(16(22)11-26)25-19(27)14-7-8-17(28-20(23)24)13(9-14)6-5-12-3-4-12/h7-12,20H,2-6H2,1H3/p+1.
What are the key properties of 3-(2-cyclopropylethyl)-N-(3,5-dichloro-1-ethylpyridin-1-ium-4-yl)-4-(difluoromethoxy)benzamide?
3-(2-cyclopropylethyl)-N-(3,5-dichloro-1-ethylpyridin-1-ium-4-yl)-4-(difluoromethoxy)benzamide has a molecular weight of 430.30 g/mol, XLogP of 5.50, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyclopropylethyl)-N-(3,5-dichloro-1-ethylpyridin-1-ium-4-yl)-4-(difluoromethoxy)benzamide is sourced from PubChem (CID 142964369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).