methyl 3-[[4-(2-chlorophenyl)-3-pyridinyl]-methylcarbamoyl]-5-(trifluoromethyl)benzoate

C22H16ClF3N2O3 — CID 70663193

IUPACmethyl 3-[[4-(2-chlorophenyl)-3-pyridinyl]-methylcarbamoyl]-5-(trifluoromethyl)benzoate
SMILESCOC(=O)c1cc(C(=O)N(C)c2cnccc2-c2ccccc2Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C22H16ClF3N2O3/c1-28(19-12-27-8-7-17(19)16-5-3-4-6-18(16)23)20(29)13-9-14(21(30)31-2)11-15(10-13)22(24,25)26/h3-12H,1-2H3
InChIKeyCNYQFRNUMVBFRP-UHFFFAOYSA-N
MW448.83 g/mol
LogP5.48
Rot. Bonds4

About methyl 3-[[4-(2-chlorophenyl)-3-pyridinyl]-methylcarbamoyl]-5-(trifluoromethyl)benzoate

methyl 3-[[4-(2-chlorophenyl)-3-pyridinyl]-methylcarbamoyl]-5-(trifluoromethyl)benzoate (PubChem CID 70663193) has the molecular formula C22H16ClF3N2O3 and a molecular weight of 448.83 g/mol. Its IUPAC name is methyl 3-[[4-(2-chlorophenyl)-3-pyridinyl]-methylcarbamoyl]-5-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 3-[[4-(2-chlorophenyl)-3-pyridinyl]-methylcarbamoyl]-5-(trifluoromethyl)benzoate
PubChem CID70663193
Molecular FormulaC22H16ClF3N2O3
Molecular Weight448.83 g/mol
Exact Mass448.08
IUPAC Namemethyl 3-[[4-(2-chlorophenyl)-3-pyridinyl]-methylcarbamoyl]-5-(trifluoromethyl)benzoate
SMILESCOC(=O)c1cc(C(=O)N(C)c2cnccc2-c2ccccc2Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C22H16ClF3N2O3/c1-28(19-12-27-8-7-17(19)16-5-3-4-6-18(16)23)20(29)13-9-14(21(30)31-2)11-15(10-13)22(24,25)26/h3-12H,1-2H3
InChIKeyCNYQFRNUMVBFRP-UHFFFAOYSA-N
XLogP5.48
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.83
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-(2-chlorophenyl)-3-pyridinyl]-methylcarbamoyl]-5-(trifluoromethyl)benzoate?
The IUPAC name of methyl 3-[[4-(2-chlorophenyl)-3-pyridinyl]-methylcarbamoyl]-5-(trifluoromethyl)benzoate (CID 70663193) is methyl 3-[[4-(2-chlorophenyl)-3-pyridinyl]-methylcarbamoyl]-5-(trifluoromethyl)benzoate.
What is the SMILES notation for methyl 3-[[4-(2-chlorophenyl)-3-pyridinyl]-methylcarbamoyl]-5-(trifluoromethyl)benzoate?
The canonical SMILES for methyl 3-[[4-(2-chlorophenyl)-3-pyridinyl]-methylcarbamoyl]-5-(trifluoromethyl)benzoate is COC(=O)c1cc(C(=O)N(C)c2cnccc2-c2ccccc2Cl)cc(C(F)(F)F)c1.
What is the InChIKey of methyl 3-[[4-(2-chlorophenyl)-3-pyridinyl]-methylcarbamoyl]-5-(trifluoromethyl)benzoate?
The InChIKey is CNYQFRNUMVBFRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF3N2O3/c1-28(19-12-27-8-7-17(19)16-5-3-4-6-18(16)23)20(29)13-9-14(21(30)31-2)11-15(10-13)22(24,25)26/h3-12H,1-2H3.
What are the key properties of methyl 3-[[4-(2-chlorophenyl)-3-pyridinyl]-methylcarbamoyl]-5-(trifluoromethyl)benzoate?
methyl 3-[[4-(2-chlorophenyl)-3-pyridinyl]-methylcarbamoyl]-5-(trifluoromethyl)benzoate has a molecular weight of 448.83 g/mol, XLogP of 5.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-(2-chlorophenyl)-3-pyridinyl]-methylcarbamoyl]-5-(trifluoromethyl)benzoate is sourced from PubChem (CID 70663193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).