2,3-dichloro-6-(cyanomethylamino)-N-[(4-cyclopropylphenyl)methyl]-N-[2-[3-(trifluoromethoxy)phenyl]ethyl]benzamide

C28H24Cl2F3N3O2 — CID 87543735

IUPAC2,3-dichloro-6-(cyanomethylamino)-N-[(4-cyclopropylphenyl)methyl]-N-[2-[3-(trifluoromethoxy)phenyl]ethyl]benzamide
SMILESN#CCNc1ccc(Cl)c(Cl)c1C(=O)N(CCc1cccc(OC(F)(F)F)c1)Cc1ccc(C2CC2)cc1
InChIInChI=1S/C28H24Cl2F3N3O2/c29-23-10-11-24(35-14-13-34)25(26(23)30)27(37)36(17-19-4-6-20(7-5-19)21-8-9-21)15-12-18-2-1-3-22(16-18)38-28(31,32)33/h1-7,10-11,16,21,35H,8-9,12,14-15,17H2
InChIKeyXMVJUNZIJGWJHB-UHFFFAOYSA-N
MW562.42 g/mol
LogP7.59
Rot. Bonds10

About 2,3-dichloro-6-(cyanomethylamino)-N-[(4-cyclopropylphenyl)methyl]-N-[2-[3-(trifluoromethoxy)phenyl]ethyl]benzamide

2,3-dichloro-6-(cyanomethylamino)-N-[(4-cyclopropylphenyl)methyl]-N-[2-[3-(trifluoromethoxy)phenyl]ethyl]benzamide (PubChem CID 87543735) has the molecular formula C28H24Cl2F3N3O2 and a molecular weight of 562.42 g/mol. Its IUPAC name is 2,3-dichloro-6-(cyanomethylamino)-N-[(4-cyclopropylphenyl)methyl]-N-[2-[3-(trifluoromethoxy)phenyl]ethyl]benzamide.

Molecular Properties

Compound Name2,3-dichloro-6-(cyanomethylamino)-N-[(4-cyclopropylphenyl)methyl]-N-[2-[3-(trifluoromethoxy)phenyl]ethyl]benzamide
PubChem CID87543735
Molecular FormulaC28H24Cl2F3N3O2
Molecular Weight562.42 g/mol
Exact Mass561.12
IUPAC Name2,3-dichloro-6-(cyanomethylamino)-N-[(4-cyclopropylphenyl)methyl]-N-[2-[3-(trifluoromethoxy)phenyl]ethyl]benzamide
SMILESN#CCNc1ccc(Cl)c(Cl)c1C(=O)N(CCc1cccc(OC(F)(F)F)c1)Cc1ccc(C2CC2)cc1
InChIInChI=1S/C28H24Cl2F3N3O2/c29-23-10-11-24(35-14-13-34)25(26(23)30)27(37)36(17-19-4-6-20(7-5-19)21-8-9-21)15-12-18-2-1-3-22(16-18)38-28(31,32)33/h1-7,10-11,16,21,35H,8-9,12,14-15,17H2
InChIKeyXMVJUNZIJGWJHB-UHFFFAOYSA-N
XLogP7.59
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.42
LogP ≤ 57.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-dichloro-6-(cyanomethylamino)-N-[(4-cyclopropylphenyl)methyl]-N-[2-[3-(trifluoromethoxy)phenyl]ethyl]benzamide?
The IUPAC name of 2,3-dichloro-6-(cyanomethylamino)-N-[(4-cyclopropylphenyl)methyl]-N-[2-[3-(trifluoromethoxy)phenyl]ethyl]benzamide (CID 87543735) is 2,3-dichloro-6-(cyanomethylamino)-N-[(4-cyclopropylphenyl)methyl]-N-[2-[3-(trifluoromethoxy)phenyl]ethyl]benzamide.
What is the SMILES notation for 2,3-dichloro-6-(cyanomethylamino)-N-[(4-cyclopropylphenyl)methyl]-N-[2-[3-(trifluoromethoxy)phenyl]ethyl]benzamide?
The canonical SMILES for 2,3-dichloro-6-(cyanomethylamino)-N-[(4-cyclopropylphenyl)methyl]-N-[2-[3-(trifluoromethoxy)phenyl]ethyl]benzamide is N#CCNc1ccc(Cl)c(Cl)c1C(=O)N(CCc1cccc(OC(F)(F)F)c1)Cc1ccc(C2CC2)cc1.
What is the InChIKey of 2,3-dichloro-6-(cyanomethylamino)-N-[(4-cyclopropylphenyl)methyl]-N-[2-[3-(trifluoromethoxy)phenyl]ethyl]benzamide?
The InChIKey is XMVJUNZIJGWJHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24Cl2F3N3O2/c29-23-10-11-24(35-14-13-34)25(26(23)30)27(37)36(17-19-4-6-20(7-5-19)21-8-9-21)15-12-18-2-1-3-22(16-18)38-28(31,32)33/h1-7,10-11,16,21,35H,8-9,12,14-15,17H2.
What are the key properties of 2,3-dichloro-6-(cyanomethylamino)-N-[(4-cyclopropylphenyl)methyl]-N-[2-[3-(trifluoromethoxy)phenyl]ethyl]benzamide?
2,3-dichloro-6-(cyanomethylamino)-N-[(4-cyclopropylphenyl)methyl]-N-[2-[3-(trifluoromethoxy)phenyl]ethyl]benzamide has a molecular weight of 562.42 g/mol, XLogP of 7.59, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichloro-6-(cyanomethylamino)-N-[(4-cyclopropylphenyl)methyl]-N-[2-[3-(trifluoromethoxy)phenyl]ethyl]benzamide is sourced from PubChem (CID 87543735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).