methyl 2-[[4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]-3-fluorobenzoate

C23H14ClF4N3O3 — CID 68600987

IUPACmethyl 2-[[4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]-3-fluorobenzoate
SMILESCOC(=O)c1cccc(F)c1N(C)C(=O)c1ccc(Cl)c(-c2cnc(C(F)(F)F)cc2C#N)c1
InChIInChI=1S/C23H14ClF4N3O3/c1-31(20-14(22(33)34-2)4-3-5-18(20)25)21(32)12-6-7-17(24)15(8-12)16-11-30-19(23(26,27)28)9-13(16)10-29/h3-9,11H,1-2H3
InChIKeyNPKZIHRTTAISFY-UHFFFAOYSA-N
MW491.83 g/mol
LogP5.49
Rot. Bonds4

About methyl 2-[[4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]-3-fluorobenzoate

methyl 2-[[4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]-3-fluorobenzoate (PubChem CID 68600987) has the molecular formula C23H14ClF4N3O3 and a molecular weight of 491.83 g/mol. Its IUPAC name is methyl 2-[[4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]-3-fluorobenzoate.

Molecular Properties

Compound Namemethyl 2-[[4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]-3-fluorobenzoate
PubChem CID68600987
Molecular FormulaC23H14ClF4N3O3
Molecular Weight491.83 g/mol
Exact Mass491.07
IUPAC Namemethyl 2-[[4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]-3-fluorobenzoate
SMILESCOC(=O)c1cccc(F)c1N(C)C(=O)c1ccc(Cl)c(-c2cnc(C(F)(F)F)cc2C#N)c1
InChIInChI=1S/C23H14ClF4N3O3/c1-31(20-14(22(33)34-2)4-3-5-18(20)25)21(32)12-6-7-17(24)15(8-12)16-11-30-19(23(26,27)28)9-13(16)10-29/h3-9,11H,1-2H3
InChIKeyNPKZIHRTTAISFY-UHFFFAOYSA-N
XLogP5.49
TPSA83.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.83
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]-3-fluorobenzoate?
The IUPAC name of methyl 2-[[4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]-3-fluorobenzoate (CID 68600987) is methyl 2-[[4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]-3-fluorobenzoate.
What is the SMILES notation for methyl 2-[[4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]-3-fluorobenzoate?
The canonical SMILES for methyl 2-[[4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]-3-fluorobenzoate is COC(=O)c1cccc(F)c1N(C)C(=O)c1ccc(Cl)c(-c2cnc(C(F)(F)F)cc2C#N)c1.
What is the InChIKey of methyl 2-[[4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]-3-fluorobenzoate?
The InChIKey is NPKZIHRTTAISFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14ClF4N3O3/c1-31(20-14(22(33)34-2)4-3-5-18(20)25)21(32)12-6-7-17(24)15(8-12)16-11-30-19(23(26,27)28)9-13(16)10-29/h3-9,11H,1-2H3.
What are the key properties of methyl 2-[[4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]-3-fluorobenzoate?
methyl 2-[[4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]-3-fluorobenzoate has a molecular weight of 491.83 g/mol, XLogP of 5.49, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]-3-fluorobenzoate is sourced from PubChem (CID 68600987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).