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

C25H23ClF3N3O3 — CID 159706091

IUPACN-(5-chloro-2-pyridinyl)-2-[2-[4-(C,N-dimethylcarbonimidoyl)phenyl]-2-oxoethyl]-5-(trifluoromethoxy)benzamide;methane
SMILESC.C/N=C(\C)c1ccc(C(=O)Cc2ccc(OC(F)(F)F)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIInChI=1S/C24H19ClF3N3O3.CH4/c1-14(29-2)15-3-5-16(6-4-15)21(32)11-17-7-9-19(34-24(26,27)28)12-20(17)23(33)31-22-10-8-18(25)13-30-22;/h3-10,12-13H,11H2,1-2H3,(H,30,31,33);1H4/b29-14+;
InChIKeyMYFQKTVXLWRUQU-MAOGHAJMSA-N
MW505.92 g/mol
LogP6.39
Rot. Bonds7

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

N-(5-chloro-2-pyridinyl)-2-[2-[4-(C,N-dimethylcarbonimidoyl)phenyl]-2-oxoethyl]-5-(trifluoromethoxy)benzamide;methane (PubChem CID 159706091) has the molecular formula C25H23ClF3N3O3 and a molecular weight of 505.92 g/mol. Its IUPAC name is N-(5-chloro-2-pyridinyl)-2-[2-[4-(C,N-dimethylcarbonimidoyl)phenyl]-2-oxoethyl]-5-(trifluoromethoxy)benzamide;methane.

Molecular Properties

Compound NameN-(5-chloro-2-pyridinyl)-2-[2-[4-(C,N-dimethylcarbonimidoyl)phenyl]-2-oxoethyl]-5-(trifluoromethoxy)benzamide;methane
PubChem CID159706091
Molecular FormulaC25H23ClF3N3O3
Molecular Weight505.92 g/mol
Exact Mass505.14
IUPAC NameN-(5-chloro-2-pyridinyl)-2-[2-[4-(C,N-dimethylcarbonimidoyl)phenyl]-2-oxoethyl]-5-(trifluoromethoxy)benzamide;methane
SMILESC.C/N=C(\C)c1ccc(C(=O)Cc2ccc(OC(F)(F)F)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIInChI=1S/C24H19ClF3N3O3.CH4/c1-14(29-2)15-3-5-16(6-4-15)21(32)11-17-7-9-19(34-24(26,27)28)12-20(17)23(33)31-22-10-8-18(25)13-30-22;/h3-10,12-13H,11H2,1-2H3,(H,30,31,33);1H4/b29-14+;
InChIKeyMYFQKTVXLWRUQU-MAOGHAJMSA-N
XLogP6.39
TPSA80.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.92
LogP ≤ 56.39
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 N-(5-chloro-2-pyridinyl)-2-[2-[4-(C,N-dimethylcarbonimidoyl)phenyl]-2-oxoethyl]-5-(trifluoromethoxy)benzamide;methane?
The IUPAC name of N-(5-chloro-2-pyridinyl)-2-[2-[4-(C,N-dimethylcarbonimidoyl)phenyl]-2-oxoethyl]-5-(trifluoromethoxy)benzamide;methane (CID 159706091) is N-(5-chloro-2-pyridinyl)-2-[2-[4-(C,N-dimethylcarbonimidoyl)phenyl]-2-oxoethyl]-5-(trifluoromethoxy)benzamide;methane.
What is the SMILES notation for N-(5-chloro-2-pyridinyl)-2-[2-[4-(C,N-dimethylcarbonimidoyl)phenyl]-2-oxoethyl]-5-(trifluoromethoxy)benzamide;methane?
The canonical SMILES for N-(5-chloro-2-pyridinyl)-2-[2-[4-(C,N-dimethylcarbonimidoyl)phenyl]-2-oxoethyl]-5-(trifluoromethoxy)benzamide;methane is C.C/N=C(\C)c1ccc(C(=O)Cc2ccc(OC(F)(F)F)cc2C(=O)Nc2ccc(Cl)cn2)cc1.
What is the InChIKey of N-(5-chloro-2-pyridinyl)-2-[2-[4-(C,N-dimethylcarbonimidoyl)phenyl]-2-oxoethyl]-5-(trifluoromethoxy)benzamide;methane?
The InChIKey is MYFQKTVXLWRUQU-MAOGHAJMSA-N. The full InChI is InChI=1S/C24H19ClF3N3O3.CH4/c1-14(29-2)15-3-5-16(6-4-15)21(32)11-17-7-9-19(34-24(26,27)28)12-20(17)23(33)31-22-10-8-18(25)13-30-22;/h3-10,12-13H,11H2,1-2H3,(H,30,31,33);1H4/b29-14+;.
What are the key properties of N-(5-chloro-2-pyridinyl)-2-[2-[4-(C,N-dimethylcarbonimidoyl)phenyl]-2-oxoethyl]-5-(trifluoromethoxy)benzamide;methane?
N-(5-chloro-2-pyridinyl)-2-[2-[4-(C,N-dimethylcarbonimidoyl)phenyl]-2-oxoethyl]-5-(trifluoromethoxy)benzamide;methane has a molecular weight of 505.92 g/mol, XLogP of 6.39, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-pyridinyl)-2-[2-[4-(C,N-dimethylcarbonimidoyl)phenyl]-2-oxoethyl]-5-(trifluoromethoxy)benzamide;methane is sourced from PubChem (CID 159706091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).