5-chloro-N-[2-(4-chlorophenyl)ethyl]-2-(cyanomethylamino)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide

C25H20Cl2F3N3O2 — CID 87542775

IUPAC5-chloro-N-[2-(4-chlorophenyl)ethyl]-2-(cyanomethylamino)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide
SMILESN#CCNc1ccc(Cl)cc1C(=O)N(CCc1ccc(Cl)cc1)Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C25H20Cl2F3N3O2/c26-19-5-1-17(2-6-19)11-14-33(16-18-3-8-21(9-4-18)35-25(28,29)30)24(34)22-15-20(27)7-10-23(22)32-13-12-31/h1-10,15,32H,11,13-14,16H2
InChIKeyWNBYXDOQYKCZRK-UHFFFAOYSA-N
MW522.35 g/mol
LogP6.71
Rot. Bonds9

About 5-chloro-N-[2-(4-chlorophenyl)ethyl]-2-(cyanomethylamino)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide

5-chloro-N-[2-(4-chlorophenyl)ethyl]-2-(cyanomethylamino)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide (PubChem CID 87542775) has the molecular formula C25H20Cl2F3N3O2 and a molecular weight of 522.35 g/mol. Its IUPAC name is 5-chloro-N-[2-(4-chlorophenyl)ethyl]-2-(cyanomethylamino)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide.

Molecular Properties

Compound Name5-chloro-N-[2-(4-chlorophenyl)ethyl]-2-(cyanomethylamino)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide
PubChem CID87542775
Molecular FormulaC25H20Cl2F3N3O2
Molecular Weight522.35 g/mol
Exact Mass521.09
IUPAC Name5-chloro-N-[2-(4-chlorophenyl)ethyl]-2-(cyanomethylamino)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide
SMILESN#CCNc1ccc(Cl)cc1C(=O)N(CCc1ccc(Cl)cc1)Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C25H20Cl2F3N3O2/c26-19-5-1-17(2-6-19)11-14-33(16-18-3-8-21(9-4-18)35-25(28,29)30)24(34)22-15-20(27)7-10-23(22)32-13-12-31/h1-10,15,32H,11,13-14,16H2
InChIKeyWNBYXDOQYKCZRK-UHFFFAOYSA-N
XLogP6.71
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.35
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-N-[2-(4-chlorophenyl)ethyl]-2-(methylamino)-N-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]benzamide
CID 68699722
ethyl 2-[4-chloro-2-[2-(4-fluorophenyl)ethyl-[[4-(trifluoromethoxy)phenyl]methyl]carbamoyl]anilino]acetate
CID 68696028
N-[(4-tert-butylphenyl)methyl]-5-chloro-N-[2-(4-chlorophenyl)ethyl]-2-(methylamino)benzamide
CID 68702574
5-chloro-2-(cyanomethylamino)-N-[(4-cyclopropylphenyl)methyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzamide
CID 87542922
5-chloro-2-[cyano(methyl)amino]-N-[[4-(trifluoromethoxy)phenyl]methyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzamide
CID 87542931
5-chloro-2-(methylamino)-N-[2-(4-methylphenyl)ethyl]-N-[[4-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]benzamide
CID 87542288
2,3-dichloro-6-(cyanomethylamino)-N-[(4-cyclopropylphenyl)methyl]-N-[2-[3-(trifluoromethoxy)phenyl]ethyl]benzamide
CID 87543735
N-[(4-tert-butylphenyl)methyl]-5-chloro-2-(methylamino)-N-(2-naphthalen-2-ylethyl)benzamide
CID 68701100
5-chloro-N-[(4-cyclopentylphenyl)methyl]-2-(ethylamino)-N-[2-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]benzamide
CID 68696423
2-chloro-N-[2-(4-chlorophenyl)ethyl]-N-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]methyl]-5-(methylamino)pyridine-4-carboxamide
CID 87542625
N-[(4-tert-butylphenyl)methyl]-6-chloro-3-(methylamino)-N-[2-[3-(trifluoromethoxy)phenyl]ethyl]pyridine-2-carboxamide
CID 91043006
5-chloro-N-[2-(4-chlorophenyl)ethyl]-N-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]methyl]-2-(methylamino)pyridine-3-carboxamide
CID 87542080

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2-(4-chlorophenyl)ethyl]-2-(cyanomethylamino)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide?
The IUPAC name of 5-chloro-N-[2-(4-chlorophenyl)ethyl]-2-(cyanomethylamino)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide (CID 87542775) is 5-chloro-N-[2-(4-chlorophenyl)ethyl]-2-(cyanomethylamino)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide.
What is the SMILES notation for 5-chloro-N-[2-(4-chlorophenyl)ethyl]-2-(cyanomethylamino)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide?
The canonical SMILES for 5-chloro-N-[2-(4-chlorophenyl)ethyl]-2-(cyanomethylamino)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide is N#CCNc1ccc(Cl)cc1C(=O)N(CCc1ccc(Cl)cc1)Cc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 5-chloro-N-[2-(4-chlorophenyl)ethyl]-2-(cyanomethylamino)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide?
The InChIKey is WNBYXDOQYKCZRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20Cl2F3N3O2/c26-19-5-1-17(2-6-19)11-14-33(16-18-3-8-21(9-4-18)35-25(28,29)30)24(34)22-15-20(27)7-10-23(22)32-13-12-31/h1-10,15,32H,11,13-14,16H2.
What are the key properties of 5-chloro-N-[2-(4-chlorophenyl)ethyl]-2-(cyanomethylamino)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide?
5-chloro-N-[2-(4-chlorophenyl)ethyl]-2-(cyanomethylamino)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide has a molecular weight of 522.35 g/mol, XLogP of 6.71, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[2-(4-chlorophenyl)ethyl]-2-(cyanomethylamino)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide is sourced from PubChem (CID 87542775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).