N-(1-phenylethyl)-2-pyrrolidin-1-yl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide

C27H26F3N3O2 — CID 3889547

IUPACN-(1-phenylethyl)-2-pyrrolidin-1-yl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
SMILESCC(NC(=O)c1cc(NC(=O)c2cccc(C(F)(F)F)c2)ccc1N1CCCC1)c1ccccc1
InChIInChI=1S/C27H26F3N3O2/c1-18(19-8-3-2-4-9-19)31-26(35)23-17-22(12-13-24(23)33-14-5-6-15-33)32-25(34)20-10-7-11-21(16-20)27(28,29)30/h2-4,7-13,16-18H,5-6,14-15H2,1H3,(H,31,35)(H,32,34)
InChIKeyXDRWVWBLCSEQPZ-UHFFFAOYSA-N
MW481.52 g/mol
LogP6.05
Rot. Bonds6

About N-(1-phenylethyl)-2-pyrrolidin-1-yl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide

N-(1-phenylethyl)-2-pyrrolidin-1-yl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide (PubChem CID 3889547) has the molecular formula C27H26F3N3O2 and a molecular weight of 481.52 g/mol. Its IUPAC name is N-(1-phenylethyl)-2-pyrrolidin-1-yl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide.

Molecular Properties

Compound NameN-(1-phenylethyl)-2-pyrrolidin-1-yl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
PubChem CID3889547
Molecular FormulaC27H26F3N3O2
Molecular Weight481.52 g/mol
Exact Mass481.20
IUPAC NameN-(1-phenylethyl)-2-pyrrolidin-1-yl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
SMILESCC(NC(=O)c1cc(NC(=O)c2cccc(C(F)(F)F)c2)ccc1N1CCCC1)c1ccccc1
InChIInChI=1S/C27H26F3N3O2/c1-18(19-8-3-2-4-9-19)31-26(35)23-17-22(12-13-24(23)33-14-5-6-15-33)32-25(34)20-10-7-11-21(16-20)27(28,29)30/h2-4,7-13,16-18H,5-6,14-15H2,1H3,(H,31,35)(H,32,34)
InChIKeyXDRWVWBLCSEQPZ-UHFFFAOYSA-N
XLogP6.05
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.52
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(S)-N-(2-benzoylphenyl)-1-benzylpyrrolidine-2-carboxamide
CID 2817619
1-(3-methylphenyl)-3-[4-(1-oxo-2,3-dihydro-1H-isoindol-4-yl)-2-(trifluoromethyl)phenyl]urea
CID 5329904
3-[4-(7-amino-1-oxo-2,3-dihydro-1H-isoindol-4-yl)phenyl]-1-(3-methylphenyl)urea
CID 5329909
N-[7-(4-{[(3-methylphenyl)carbamoyl]amino}phenyl)-3-oxo-2,3-dihydro-1H-isoindol-4-yl]acetamide
CID 5329910
N-[[2-(diethylaminomethyl)phenyl]methyl]-3-[(4-fluorobenzoyl)amino]benzamide
CID 39994248
1-{2-[((S)-1-((1S,2R,4R)-4-(isopropyl(methyl)amino)-2-propylcyclohexyl)-2-oxopyrrolidin-3-yl)carbamoyl]-4-(trifluoromethyl)phenyl}-3-ethylurea
CID 68767049
N-methyl-2-(methylamino)-N-(2-phenylethyl)benzamide
CID 10858497
3-phenyl-N-{2-[N-benzylcarbamoyl]phenyl}propanamide
CID 1277922
(S)-(-)-2 (n-Benzylpropyl) aminobenzphenone
CID 980835
RY796
CID 71719898
n-(3-Methylphenyl)-2-[4-(1-oxo-2,3-dihydro-1h-isoindol-4-yl)phenyl]acetamide
CID 5329883
1-(3-methylphenyl)-3-[4-(1-oxo-2,3-dihydro-1H-isoindol-4-yl)-3-(trifluoromethyl)phenyl]urea
CID 5329903

Frequently Asked Questions

What is the IUPAC name of N-(1-phenylethyl)-2-pyrrolidin-1-yl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide?
The IUPAC name of N-(1-phenylethyl)-2-pyrrolidin-1-yl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide (CID 3889547) is N-(1-phenylethyl)-2-pyrrolidin-1-yl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide.
What is the SMILES notation for N-(1-phenylethyl)-2-pyrrolidin-1-yl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide?
The canonical SMILES for N-(1-phenylethyl)-2-pyrrolidin-1-yl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide is CC(NC(=O)c1cc(NC(=O)c2cccc(C(F)(F)F)c2)ccc1N1CCCC1)c1ccccc1.
What is the InChIKey of N-(1-phenylethyl)-2-pyrrolidin-1-yl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide?
The InChIKey is XDRWVWBLCSEQPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N3O2/c1-18(19-8-3-2-4-9-19)31-26(35)23-17-22(12-13-24(23)33-14-5-6-15-33)32-25(34)20-10-7-11-21(16-20)27(28,29)30/h2-4,7-13,16-18H,5-6,14-15H2,1H3,(H,31,35)(H,32,34).
What are the key properties of N-(1-phenylethyl)-2-pyrrolidin-1-yl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide?
N-(1-phenylethyl)-2-pyrrolidin-1-yl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide has a molecular weight of 481.52 g/mol, XLogP of 6.05, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-phenylethyl)-2-pyrrolidin-1-yl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide is sourced from PubChem (CID 3889547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).