5-chloro-2-(cyanomethylamino)-N-[(4-cyclopropylphenyl)methyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzamide

C28H25ClF3N3O — CID 87542922

IUPAC5-chloro-2-(cyanomethylamino)-N-[(4-cyclopropylphenyl)methyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzamide
SMILESN#CCNc1ccc(Cl)cc1C(=O)N(CCc1cccc(C(F)(F)F)c1)Cc1ccc(C2CC2)cc1
InChIInChI=1S/C28H25ClF3N3O/c29-24-10-11-26(34-14-13-33)25(17-24)27(36)35(18-20-4-6-21(7-5-20)22-8-9-22)15-12-19-2-1-3-23(16-19)28(30,31)32/h1-7,10-11,16-17,22,34H,8-9,12,14-15,18H2
InChIKeyFQRPWZNNUMTKAS-UHFFFAOYSA-N
MW511.98 g/mol
LogP7.06
Rot. Bonds9

About 5-chloro-2-(cyanomethylamino)-N-[(4-cyclopropylphenyl)methyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzamide

5-chloro-2-(cyanomethylamino)-N-[(4-cyclopropylphenyl)methyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzamide (PubChem CID 87542922) has the molecular formula C28H25ClF3N3O and a molecular weight of 511.98 g/mol. Its IUPAC name is 5-chloro-2-(cyanomethylamino)-N-[(4-cyclopropylphenyl)methyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzamide.

Molecular Properties

Compound Name5-chloro-2-(cyanomethylamino)-N-[(4-cyclopropylphenyl)methyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzamide
PubChem CID87542922
Molecular FormulaC28H25ClF3N3O
Molecular Weight511.98 g/mol
Exact Mass511.16
IUPAC Name5-chloro-2-(cyanomethylamino)-N-[(4-cyclopropylphenyl)methyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzamide
SMILESN#CCNc1ccc(Cl)cc1C(=O)N(CCc1cccc(C(F)(F)F)c1)Cc1ccc(C2CC2)cc1
InChIInChI=1S/C28H25ClF3N3O/c29-24-10-11-26(34-14-13-33)25(17-24)27(36)35(18-20-4-6-21(7-5-20)22-8-9-22)15-12-19-2-1-3-23(16-19)28(30,31)32/h1-7,10-11,16-17,22,34H,8-9,12,14-15,18H2
InChIKeyFQRPWZNNUMTKAS-UHFFFAOYSA-N
XLogP7.06
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.98
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(cyanomethylamino)-N-[(4-cyclopropylphenyl)methyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzamide?
The IUPAC name of 5-chloro-2-(cyanomethylamino)-N-[(4-cyclopropylphenyl)methyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzamide (CID 87542922) is 5-chloro-2-(cyanomethylamino)-N-[(4-cyclopropylphenyl)methyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzamide.
What is the SMILES notation for 5-chloro-2-(cyanomethylamino)-N-[(4-cyclopropylphenyl)methyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzamide?
The canonical SMILES for 5-chloro-2-(cyanomethylamino)-N-[(4-cyclopropylphenyl)methyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzamide is N#CCNc1ccc(Cl)cc1C(=O)N(CCc1cccc(C(F)(F)F)c1)Cc1ccc(C2CC2)cc1.
What is the InChIKey of 5-chloro-2-(cyanomethylamino)-N-[(4-cyclopropylphenyl)methyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzamide?
The InChIKey is FQRPWZNNUMTKAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClF3N3O/c29-24-10-11-26(34-14-13-33)25(17-24)27(36)35(18-20-4-6-21(7-5-20)22-8-9-22)15-12-19-2-1-3-23(16-19)28(30,31)32/h1-7,10-11,16-17,22,34H,8-9,12,14-15,18H2.
What are the key properties of 5-chloro-2-(cyanomethylamino)-N-[(4-cyclopropylphenyl)methyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzamide?
5-chloro-2-(cyanomethylamino)-N-[(4-cyclopropylphenyl)methyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzamide has a molecular weight of 511.98 g/mol, XLogP of 7.06, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(cyanomethylamino)-N-[(4-cyclopropylphenyl)methyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzamide is sourced from PubChem (CID 87542922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).