5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-N-(1-phenylethyl)-2-pyrrolidin-1-ylbenzamide

C28H25F6N3O2 — CID 3935840

IUPAC5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-N-(1-phenylethyl)-2-pyrrolidin-1-ylbenzamide
SMILESCC(NC(=O)c1cc(NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)ccc1N1CCCC1)c1ccccc1
InChIInChI=1S/C28H25F6N3O2/c1-17(18-7-3-2-4-8-18)35-26(39)23-16-22(9-10-24(23)37-11-5-6-12-37)36-25(38)19-13-20(27(29,30)31)15-21(14-19)28(32,33)34/h2-4,7-10,13-17H,5-6,11-12H2,1H3,(H,35,39)(H,36,38)
InChIKeyQVQXAHLKZPSCNJ-UHFFFAOYSA-N
MW549.52 g/mol
LogP7.07
Rot. Bonds6

About 5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-N-(1-phenylethyl)-2-pyrrolidin-1-ylbenzamide

5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-N-(1-phenylethyl)-2-pyrrolidin-1-ylbenzamide (PubChem CID 3935840) has the molecular formula C28H25F6N3O2 and a molecular weight of 549.52 g/mol. Its IUPAC name is 5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-N-(1-phenylethyl)-2-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound Name5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-N-(1-phenylethyl)-2-pyrrolidin-1-ylbenzamide
PubChem CID3935840
Molecular FormulaC28H25F6N3O2
Molecular Weight549.52 g/mol
Exact Mass549.19
IUPAC Name5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-N-(1-phenylethyl)-2-pyrrolidin-1-ylbenzamide
SMILESCC(NC(=O)c1cc(NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)ccc1N1CCCC1)c1ccccc1
InChIInChI=1S/C28H25F6N3O2/c1-17(18-7-3-2-4-8-18)35-26(39)23-16-22(9-10-24(23)37-11-5-6-12-37)36-25(38)19-13-20(27(29,30)31)15-21(14-19)28(32,33)34/h2-4,7-10,13-17H,5-6,11-12H2,1H3,(H,35,39)(H,36,38)
InChIKeyQVQXAHLKZPSCNJ-UHFFFAOYSA-N
XLogP7.07
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.52
LogP ≤ 57.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-N-(1-phenylethyl)-2-pyrrolidin-1-ylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-N-(1-phenylethyl)-2-pyrrolidin-1-ylbenzamide?
The IUPAC name of 5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-N-(1-phenylethyl)-2-pyrrolidin-1-ylbenzamide (CID 3935840) is 5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-N-(1-phenylethyl)-2-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for 5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-N-(1-phenylethyl)-2-pyrrolidin-1-ylbenzamide?
The canonical SMILES for 5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-N-(1-phenylethyl)-2-pyrrolidin-1-ylbenzamide is CC(NC(=O)c1cc(NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)ccc1N1CCCC1)c1ccccc1.
What is the InChIKey of 5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-N-(1-phenylethyl)-2-pyrrolidin-1-ylbenzamide?
The InChIKey is QVQXAHLKZPSCNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F6N3O2/c1-17(18-7-3-2-4-8-18)35-26(39)23-16-22(9-10-24(23)37-11-5-6-12-37)36-25(38)19-13-20(27(29,30)31)15-21(14-19)28(32,33)34/h2-4,7-10,13-17H,5-6,11-12H2,1H3,(H,35,39)(H,36,38).
What are the key properties of 5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-N-(1-phenylethyl)-2-pyrrolidin-1-ylbenzamide?
5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-N-(1-phenylethyl)-2-pyrrolidin-1-ylbenzamide has a molecular weight of 549.52 g/mol, XLogP of 7.07, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-N-(1-phenylethyl)-2-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 3935840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).