5-chloro-N-(5-chloro-2-pyridinyl)-2-[2-[4-(C,N-dimethylcarbonimidoyl)-2-fluorophenyl]-2-oxoethyl]-3-(trifluoromethoxy)benzamide;methane

C25H21Cl2F4N3O3 — CID 158969464

IUPAC5-chloro-N-(5-chloro-2-pyridinyl)-2-[2-[4-(C,N-dimethylcarbonimidoyl)-2-fluorophenyl]-2-oxoethyl]-3-(trifluoromethoxy)benzamide;methane
SMILESC.C/N=C(\C)c1ccc(C(=O)Cc2c(OC(F)(F)F)cc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)c(F)c1
InChIInChI=1S/C24H17Cl2F4N3O3.CH4/c1-12(31-2)13-3-5-16(19(27)7-13)20(34)10-17-18(8-15(26)9-21(17)36-24(28,29)30)23(35)33-22-6-4-14(25)11-32-22;/h3-9,11H,10H2,1-2H3,(H,32,33,35);1H4/b31-12+;
InChIKeyJNPSBGHCOZNRNH-GIXNIBTJSA-N
MW558.36 g/mol
LogP7.18
Rot. Bonds7

About 5-chloro-N-(5-chloro-2-pyridinyl)-2-[2-[4-(C,N-dimethylcarbonimidoyl)-2-fluorophenyl]-2-oxoethyl]-3-(trifluoromethoxy)benzamide;methane

5-chloro-N-(5-chloro-2-pyridinyl)-2-[2-[4-(C,N-dimethylcarbonimidoyl)-2-fluorophenyl]-2-oxoethyl]-3-(trifluoromethoxy)benzamide;methane (PubChem CID 158969464) has the molecular formula C25H21Cl2F4N3O3 and a molecular weight of 558.36 g/mol. Its IUPAC name is 5-chloro-N-(5-chloro-2-pyridinyl)-2-[2-[4-(C,N-dimethylcarbonimidoyl)-2-fluorophenyl]-2-oxoethyl]-3-(trifluoromethoxy)benzamide;methane.

Molecular Properties

Compound Name5-chloro-N-(5-chloro-2-pyridinyl)-2-[2-[4-(C,N-dimethylcarbonimidoyl)-2-fluorophenyl]-2-oxoethyl]-3-(trifluoromethoxy)benzamide;methane
PubChem CID158969464
Molecular FormulaC25H21Cl2F4N3O3
Molecular Weight558.36 g/mol
Exact Mass557.09
IUPAC Name5-chloro-N-(5-chloro-2-pyridinyl)-2-[2-[4-(C,N-dimethylcarbonimidoyl)-2-fluorophenyl]-2-oxoethyl]-3-(trifluoromethoxy)benzamide;methane
SMILESC.C/N=C(\C)c1ccc(C(=O)Cc2c(OC(F)(F)F)cc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)c(F)c1
InChIInChI=1S/C24H17Cl2F4N3O3.CH4/c1-12(31-2)13-3-5-16(19(27)7-13)20(34)10-17-18(8-15(26)9-21(17)36-24(28,29)30)23(35)33-22-6-4-14(25)11-32-22;/h3-9,11H,10H2,1-2H3,(H,32,33,35);1H4/b31-12+;
InChIKeyJNPSBGHCOZNRNH-GIXNIBTJSA-N
XLogP7.18
TPSA80.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.36
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(5-chloro-2-pyridinyl)-2-[2-[4-(C,N-dimethylcarbonimidoyl)-2-fluorophenyl]-2-oxoethyl]-3-(trifluoromethoxy)benzamide;methane?
The IUPAC name of 5-chloro-N-(5-chloro-2-pyridinyl)-2-[2-[4-(C,N-dimethylcarbonimidoyl)-2-fluorophenyl]-2-oxoethyl]-3-(trifluoromethoxy)benzamide;methane (CID 158969464) is 5-chloro-N-(5-chloro-2-pyridinyl)-2-[2-[4-(C,N-dimethylcarbonimidoyl)-2-fluorophenyl]-2-oxoethyl]-3-(trifluoromethoxy)benzamide;methane.
What is the SMILES notation for 5-chloro-N-(5-chloro-2-pyridinyl)-2-[2-[4-(C,N-dimethylcarbonimidoyl)-2-fluorophenyl]-2-oxoethyl]-3-(trifluoromethoxy)benzamide;methane?
The canonical SMILES for 5-chloro-N-(5-chloro-2-pyridinyl)-2-[2-[4-(C,N-dimethylcarbonimidoyl)-2-fluorophenyl]-2-oxoethyl]-3-(trifluoromethoxy)benzamide;methane is C.C/N=C(\C)c1ccc(C(=O)Cc2c(OC(F)(F)F)cc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)c(F)c1.
What is the InChIKey of 5-chloro-N-(5-chloro-2-pyridinyl)-2-[2-[4-(C,N-dimethylcarbonimidoyl)-2-fluorophenyl]-2-oxoethyl]-3-(trifluoromethoxy)benzamide;methane?
The InChIKey is JNPSBGHCOZNRNH-GIXNIBTJSA-N. The full InChI is InChI=1S/C24H17Cl2F4N3O3.CH4/c1-12(31-2)13-3-5-16(19(27)7-13)20(34)10-17-18(8-15(26)9-21(17)36-24(28,29)30)23(35)33-22-6-4-14(25)11-32-22;/h3-9,11H,10H2,1-2H3,(H,32,33,35);1H4/b31-12+;.
What are the key properties of 5-chloro-N-(5-chloro-2-pyridinyl)-2-[2-[4-(C,N-dimethylcarbonimidoyl)-2-fluorophenyl]-2-oxoethyl]-3-(trifluoromethoxy)benzamide;methane?
5-chloro-N-(5-chloro-2-pyridinyl)-2-[2-[4-(C,N-dimethylcarbonimidoyl)-2-fluorophenyl]-2-oxoethyl]-3-(trifluoromethoxy)benzamide;methane has a molecular weight of 558.36 g/mol, XLogP of 7.18, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(5-chloro-2-pyridinyl)-2-[2-[4-(C,N-dimethylcarbonimidoyl)-2-fluorophenyl]-2-oxoethyl]-3-(trifluoromethoxy)benzamide;methane is sourced from PubChem (CID 158969464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).