2-chloro-6-[cyano(methyl)amino]-N-[(4-cyclopropylphenyl)methyl]-N-[2-[3-(trifluoromethoxy)phenyl]ethyl]benzamide

C28H25ClF3N3O2 — CID 174558755

IUPAC2-chloro-6-[cyano(methyl)amino]-N-[(4-cyclopropylphenyl)methyl]-N-[2-[3-(trifluoromethoxy)phenyl]ethyl]benzamide
SMILESCN(C#N)c1cccc(Cl)c1C(=O)N(CCc1cccc(OC(F)(F)F)c1)Cc1ccc(C2CC2)cc1
InChIInChI=1S/C28H25ClF3N3O2/c1-34(18-33)25-7-3-6-24(29)26(25)27(36)35(17-20-8-10-21(11-9-20)22-12-13-22)15-14-19-4-2-5-23(16-19)37-28(30,31)32/h2-11,16,22H,12-15,17H2,1H3
InChIKeyYXEGHKRPHTXYAR-UHFFFAOYSA-N
MW527.97 g/mol
LogP6.92
Rot. Bonds9

About 2-chloro-6-[cyano(methyl)amino]-N-[(4-cyclopropylphenyl)methyl]-N-[2-[3-(trifluoromethoxy)phenyl]ethyl]benzamide

2-chloro-6-[cyano(methyl)amino]-N-[(4-cyclopropylphenyl)methyl]-N-[2-[3-(trifluoromethoxy)phenyl]ethyl]benzamide (PubChem CID 174558755) has the molecular formula C28H25ClF3N3O2 and a molecular weight of 527.97 g/mol. Its IUPAC name is 2-chloro-6-[cyano(methyl)amino]-N-[(4-cyclopropylphenyl)methyl]-N-[2-[3-(trifluoromethoxy)phenyl]ethyl]benzamide.

Molecular Properties

Compound Name2-chloro-6-[cyano(methyl)amino]-N-[(4-cyclopropylphenyl)methyl]-N-[2-[3-(trifluoromethoxy)phenyl]ethyl]benzamide
PubChem CID174558755
Molecular FormulaC28H25ClF3N3O2
Molecular Weight527.97 g/mol
Exact Mass527.16
IUPAC Name2-chloro-6-[cyano(methyl)amino]-N-[(4-cyclopropylphenyl)methyl]-N-[2-[3-(trifluoromethoxy)phenyl]ethyl]benzamide
SMILESCN(C#N)c1cccc(Cl)c1C(=O)N(CCc1cccc(OC(F)(F)F)c1)Cc1ccc(C2CC2)cc1
InChIInChI=1S/C28H25ClF3N3O2/c1-34(18-33)25-7-3-6-24(29)26(25)27(36)35(17-20-8-10-21(11-9-20)22-12-13-22)15-14-19-4-2-5-23(16-19)37-28(30,31)32/h2-11,16,22H,12-15,17H2,1H3
InChIKeyYXEGHKRPHTXYAR-UHFFFAOYSA-N
XLogP6.92
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.97
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[cyano(methyl)amino]-N-[(4-cyclopropylphenyl)methyl]-N-[2-[3-(trifluoromethoxy)phenyl]ethyl]benzamide?
The IUPAC name of 2-chloro-6-[cyano(methyl)amino]-N-[(4-cyclopropylphenyl)methyl]-N-[2-[3-(trifluoromethoxy)phenyl]ethyl]benzamide (CID 174558755) is 2-chloro-6-[cyano(methyl)amino]-N-[(4-cyclopropylphenyl)methyl]-N-[2-[3-(trifluoromethoxy)phenyl]ethyl]benzamide.
What is the SMILES notation for 2-chloro-6-[cyano(methyl)amino]-N-[(4-cyclopropylphenyl)methyl]-N-[2-[3-(trifluoromethoxy)phenyl]ethyl]benzamide?
The canonical SMILES for 2-chloro-6-[cyano(methyl)amino]-N-[(4-cyclopropylphenyl)methyl]-N-[2-[3-(trifluoromethoxy)phenyl]ethyl]benzamide is CN(C#N)c1cccc(Cl)c1C(=O)N(CCc1cccc(OC(F)(F)F)c1)Cc1ccc(C2CC2)cc1.
What is the InChIKey of 2-chloro-6-[cyano(methyl)amino]-N-[(4-cyclopropylphenyl)methyl]-N-[2-[3-(trifluoromethoxy)phenyl]ethyl]benzamide?
The InChIKey is YXEGHKRPHTXYAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClF3N3O2/c1-34(18-33)25-7-3-6-24(29)26(25)27(36)35(17-20-8-10-21(11-9-20)22-12-13-22)15-14-19-4-2-5-23(16-19)37-28(30,31)32/h2-11,16,22H,12-15,17H2,1H3.
What are the key properties of 2-chloro-6-[cyano(methyl)amino]-N-[(4-cyclopropylphenyl)methyl]-N-[2-[3-(trifluoromethoxy)phenyl]ethyl]benzamide?
2-chloro-6-[cyano(methyl)amino]-N-[(4-cyclopropylphenyl)methyl]-N-[2-[3-(trifluoromethoxy)phenyl]ethyl]benzamide has a molecular weight of 527.97 g/mol, XLogP of 6.92, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[cyano(methyl)amino]-N-[(4-cyclopropylphenyl)methyl]-N-[2-[3-(trifluoromethoxy)phenyl]ethyl]benzamide is sourced from PubChem (CID 174558755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).