N-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide

C27H28F3N3O2 — CID 2105850

IUPACN-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
SMILESCCN(CC)CCNC(=O)c1ccc(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C27H28F3N3O2/c1-3-33(4-2)18-17-31-25(34)20-11-15-22(16-12-20)32-26(35)24-8-6-5-7-23(24)19-9-13-21(14-10-19)27(28,29)30/h5-16H,3-4,17-18H2,1-2H3,(H,31,34)(H,32,35)
InChIKeyVJUCHMDKYBGFJT-UHFFFAOYSA-N
MW483.53 g/mol
LogP5.70
Rot. Bonds9

About N-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide

N-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide (PubChem CID 2105850) has the molecular formula C27H28F3N3O2 and a molecular weight of 483.53 g/mol. Its IUPAC name is N-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound NameN-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
PubChem CID2105850
Molecular FormulaC27H28F3N3O2
Molecular Weight483.53 g/mol
Exact Mass483.21
IUPAC NameN-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
SMILESCCN(CC)CCNC(=O)c1ccc(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C27H28F3N3O2/c1-3-33(4-2)18-17-31-25(34)20-11-15-22(16-12-20)32-26(35)24-8-6-5-7-23(24)19-9-13-21(14-10-19)27(28,29)30/h5-16H,3-4,17-18H2,1-2H3,(H,31,34)(H,32,35)
InChIKeyVJUCHMDKYBGFJT-UHFFFAOYSA-N
XLogP5.70
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.53
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of N-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide (CID 2105850) is N-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for N-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for N-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide is CCN(CC)CCNC(=O)c1ccc(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of N-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide?
The InChIKey is VJUCHMDKYBGFJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N3O2/c1-3-33(4-2)18-17-31-25(34)20-11-15-22(16-12-20)32-26(35)24-8-6-5-7-23(24)19-9-13-21(14-10-19)27(28,29)30/h5-16H,3-4,17-18H2,1-2H3,(H,31,34)(H,32,35).
What are the key properties of N-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide?
N-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide has a molecular weight of 483.53 g/mol, XLogP of 5.70, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 2105850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).