4-(cyclopropylmethoxy)-N-[3,5-dichloro-2-(3-diethoxyphosphorylpropoxy)-4-pyridinyl]-3-(difluoromethoxy)benzamide

C24H29Cl2F2N2O7P — CID 59809750

IUPAC4-(cyclopropylmethoxy)-N-[3,5-dichloro-2-(3-diethoxyphosphorylpropoxy)-4-pyridinyl]-3-(difluoromethoxy)benzamide
SMILESCCOP(=O)(CCCOc1ncc(Cl)c(NC(=O)c2ccc(OCC3CC3)c(OC(F)F)c2)c1Cl)OCC
InChIInChI=1S/C24H29Cl2F2N2O7P/c1-3-35-38(32,36-4-2)11-5-10-33-23-20(26)21(17(25)13-29-23)30-22(31)16-8-9-18(34-14-15-6-7-15)19(12-16)37-24(27)28/h8-9,12-13,15,24H,3-7,10-11,14H2,1-2H3,(H,29,30,31)
InChIKeyYBRLZJBXVIBSTQ-UHFFFAOYSA-N
MW597.38 g/mol
LogP7.07
Rot. Bonds16

About 4-(cyclopropylmethoxy)-N-[3,5-dichloro-2-(3-diethoxyphosphorylpropoxy)-4-pyridinyl]-3-(difluoromethoxy)benzamide

4-(cyclopropylmethoxy)-N-[3,5-dichloro-2-(3-diethoxyphosphorylpropoxy)-4-pyridinyl]-3-(difluoromethoxy)benzamide (PubChem CID 59809750) has the molecular formula C24H29Cl2F2N2O7P and a molecular weight of 597.38 g/mol. Its IUPAC name is 4-(cyclopropylmethoxy)-N-[3,5-dichloro-2-(3-diethoxyphosphorylpropoxy)-4-pyridinyl]-3-(difluoromethoxy)benzamide.

Molecular Properties

Compound Name4-(cyclopropylmethoxy)-N-[3,5-dichloro-2-(3-diethoxyphosphorylpropoxy)-4-pyridinyl]-3-(difluoromethoxy)benzamide
PubChem CID59809750
Molecular FormulaC24H29Cl2F2N2O7P
Molecular Weight597.38 g/mol
Exact Mass596.11
IUPAC Name4-(cyclopropylmethoxy)-N-[3,5-dichloro-2-(3-diethoxyphosphorylpropoxy)-4-pyridinyl]-3-(difluoromethoxy)benzamide
SMILESCCOP(=O)(CCCOc1ncc(Cl)c(NC(=O)c2ccc(OCC3CC3)c(OC(F)F)c2)c1Cl)OCC
InChIInChI=1S/C24H29Cl2F2N2O7P/c1-3-35-38(32,36-4-2)11-5-10-33-23-20(26)21(17(25)13-29-23)30-22(31)16-8-9-18(34-14-15-6-7-15)19(12-16)37-24(27)28/h8-9,12-13,15,24H,3-7,10-11,14H2,1-2H3,(H,29,30,31)
InChIKeyYBRLZJBXVIBSTQ-UHFFFAOYSA-N
XLogP7.07
TPSA105.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.38
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', '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-(1-bromopropoxy)-N-(3,5-dichloro-4-pyridinyl)-4-(difluoromethoxy)benzamide
CID 140646532
3-cyclopentyloxy-N-(3,5-dichloro-4-pyridinyl)-4-(difluoromethoxy)benzamide
CID 21187878
3-(2-cyclopropylethyl)-N-(3,5-dichloro-1-ethylpyridin-1-ium-4-yl)-4-(difluoromethoxy)benzamide
CID 142964369
3-(cyclopropylmethoxy)-N-(3,5-dichloro-4-pyridinyl)-4-(difluoromethoxy)benzamide;2-(diethylamino)ethyl (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate
CID 11679630
methyl 2-[[3-(cyclopropylmethoxy)-4-(difluoromethoxy)benzoyl]amino]acetate
CID 175497729
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
N-(3,5-dichloro-4-pyridinyl)-4-(difluoromethoxy)-3-[3-[[(3R)-2-oxooxolan-3-yl]amino]propoxy]benzamide
CID 118712216
5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-(3,5-dichloro-4-pyridinyl)-1,3-oxazole-4-carboxamide
CID 118476017
[5-[2-(tert-butylamino)-1-hydroxyethyl]-2-[[3,5-dichloro-4-[[3-(cyclopropylmethoxy)-4-(difluoromethoxy)benzoyl]amino]pyridin-1-ium-1-yl]methyl]phenoxy]methyl dihydrogen phosphate
CID 59283181

Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylmethoxy)-N-[3,5-dichloro-2-(3-diethoxyphosphorylpropoxy)-4-pyridinyl]-3-(difluoromethoxy)benzamide?
The IUPAC name of 4-(cyclopropylmethoxy)-N-[3,5-dichloro-2-(3-diethoxyphosphorylpropoxy)-4-pyridinyl]-3-(difluoromethoxy)benzamide (CID 59809750) is 4-(cyclopropylmethoxy)-N-[3,5-dichloro-2-(3-diethoxyphosphorylpropoxy)-4-pyridinyl]-3-(difluoromethoxy)benzamide.
What is the SMILES notation for 4-(cyclopropylmethoxy)-N-[3,5-dichloro-2-(3-diethoxyphosphorylpropoxy)-4-pyridinyl]-3-(difluoromethoxy)benzamide?
The canonical SMILES for 4-(cyclopropylmethoxy)-N-[3,5-dichloro-2-(3-diethoxyphosphorylpropoxy)-4-pyridinyl]-3-(difluoromethoxy)benzamide is CCOP(=O)(CCCOc1ncc(Cl)c(NC(=O)c2ccc(OCC3CC3)c(OC(F)F)c2)c1Cl)OCC.
What is the InChIKey of 4-(cyclopropylmethoxy)-N-[3,5-dichloro-2-(3-diethoxyphosphorylpropoxy)-4-pyridinyl]-3-(difluoromethoxy)benzamide?
The InChIKey is YBRLZJBXVIBSTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29Cl2F2N2O7P/c1-3-35-38(32,36-4-2)11-5-10-33-23-20(26)21(17(25)13-29-23)30-22(31)16-8-9-18(34-14-15-6-7-15)19(12-16)37-24(27)28/h8-9,12-13,15,24H,3-7,10-11,14H2,1-2H3,(H,29,30,31).
What are the key properties of 4-(cyclopropylmethoxy)-N-[3,5-dichloro-2-(3-diethoxyphosphorylpropoxy)-4-pyridinyl]-3-(difluoromethoxy)benzamide?
4-(cyclopropylmethoxy)-N-[3,5-dichloro-2-(3-diethoxyphosphorylpropoxy)-4-pyridinyl]-3-(difluoromethoxy)benzamide has a molecular weight of 597.38 g/mol, XLogP of 7.07, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropylmethoxy)-N-[3,5-dichloro-2-(3-diethoxyphosphorylpropoxy)-4-pyridinyl]-3-(difluoromethoxy)benzamide is sourced from PubChem (CID 59809750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).