methyl 2-[[4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-methoxybenzoyl]-methylamino]benzoate

C24H17ClF3N3O4 — CID 25158986

IUPACmethyl 2-[[4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-methoxybenzoyl]-methylamino]benzoate
SMILESCOC(=O)c1ccccc1N(C)C(=O)c1cc(-c2cnc(C(F)(F)F)cc2C#N)c(Cl)cc1OC
InChIInChI=1S/C24H17ClF3N3O4/c1-31(19-7-5-4-6-14(19)23(33)35-3)22(32)16-9-15(18(25)10-20(16)34-2)17-12-30-21(24(26,27)28)8-13(17)11-29/h4-10,12H,1-3H3
InChIKeyOUJDSEKKJPBUGI-UHFFFAOYSA-N
MW503.86 g/mol
LogP5.36
Rot. Bonds5

About methyl 2-[[4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-methoxybenzoyl]-methylamino]benzoate

methyl 2-[[4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-methoxybenzoyl]-methylamino]benzoate (PubChem CID 25158986) has the molecular formula C24H17ClF3N3O4 and a molecular weight of 503.86 g/mol. Its IUPAC name is methyl 2-[[4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-methoxybenzoyl]-methylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-methoxybenzoyl]-methylamino]benzoate
PubChem CID25158986
Molecular FormulaC24H17ClF3N3O4
Molecular Weight503.86 g/mol
Exact Mass503.09
IUPAC Namemethyl 2-[[4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-methoxybenzoyl]-methylamino]benzoate
SMILESCOC(=O)c1ccccc1N(C)C(=O)c1cc(-c2cnc(C(F)(F)F)cc2C#N)c(Cl)cc1OC
InChIInChI=1S/C24H17ClF3N3O4/c1-31(19-7-5-4-6-14(19)23(33)35-3)22(32)16-9-15(18(25)10-20(16)34-2)17-12-30-21(24(26,27)28)8-13(17)11-29/h4-10,12H,1-3H3
InChIKeyOUJDSEKKJPBUGI-UHFFFAOYSA-N
XLogP5.36
TPSA92.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.86
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-methoxybenzoyl]-methylamino]benzoate?
The IUPAC name of methyl 2-[[4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-methoxybenzoyl]-methylamino]benzoate (CID 25158986) is methyl 2-[[4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-methoxybenzoyl]-methylamino]benzoate.
What is the SMILES notation for methyl 2-[[4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-methoxybenzoyl]-methylamino]benzoate?
The canonical SMILES for methyl 2-[[4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-methoxybenzoyl]-methylamino]benzoate is COC(=O)c1ccccc1N(C)C(=O)c1cc(-c2cnc(C(F)(F)F)cc2C#N)c(Cl)cc1OC.
What is the InChIKey of methyl 2-[[4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-methoxybenzoyl]-methylamino]benzoate?
The InChIKey is OUJDSEKKJPBUGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClF3N3O4/c1-31(19-7-5-4-6-14(19)23(33)35-3)22(32)16-9-15(18(25)10-20(16)34-2)17-12-30-21(24(26,27)28)8-13(17)11-29/h4-10,12H,1-3H3.
What are the key properties of methyl 2-[[4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-methoxybenzoyl]-methylamino]benzoate?
methyl 2-[[4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-methoxybenzoyl]-methylamino]benzoate has a molecular weight of 503.86 g/mol, XLogP of 5.36, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-methoxybenzoyl]-methylamino]benzoate is sourced from PubChem (CID 25158986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).