N-(1-phenylethyl)-2-pyrrolidin-1-yl-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide

C27H27F3N4O2 — CID 3373035

IUPACN-(1-phenylethyl)-2-pyrrolidin-1-yl-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide
SMILESCC(NC(=O)c1cc(NC(=O)Nc2cccc(C(F)(F)F)c2)ccc1N1CCCC1)c1ccccc1
InChIInChI=1S/C27H27F3N4O2/c1-18(19-8-3-2-4-9-19)31-25(35)23-17-22(12-13-24(23)34-14-5-6-15-34)33-26(36)32-21-11-7-10-20(16-21)27(28,29)30/h2-4,7-13,16-18H,5-6,14-15H2,1H3,(H,31,35)(H2,32,33,36)
InChIKeyAPQRRFRGTMKUEM-UHFFFAOYSA-N
MW496.53 g/mol
LogP6.44
Rot. Bonds6

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

N-(1-phenylethyl)-2-pyrrolidin-1-yl-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide (PubChem CID 3373035) has the molecular formula C27H27F3N4O2 and a molecular weight of 496.53 g/mol. Its IUPAC name is N-(1-phenylethyl)-2-pyrrolidin-1-yl-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide.

Molecular Properties

Compound NameN-(1-phenylethyl)-2-pyrrolidin-1-yl-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide
PubChem CID3373035
Molecular FormulaC27H27F3N4O2
Molecular Weight496.53 g/mol
Exact Mass496.21
IUPAC NameN-(1-phenylethyl)-2-pyrrolidin-1-yl-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide
SMILESCC(NC(=O)c1cc(NC(=O)Nc2cccc(C(F)(F)F)c2)ccc1N1CCCC1)c1ccccc1
InChIInChI=1S/C27H27F3N4O2/c1-18(19-8-3-2-4-9-19)31-25(35)23-17-22(12-13-24(23)34-14-5-6-15-34)33-26(36)32-21-11-7-10-20(16-21)27(28,29)30/h2-4,7-13,16-18H,5-6,14-15H2,1H3,(H,31,35)(H2,32,33,36)
InChIKeyAPQRRFRGTMKUEM-UHFFFAOYSA-N
XLogP6.44
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.53
LogP ≤ 56.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(1-phenylethyl)-2-pyrrolidin-1-yl-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide with MolForge

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

Launch Full Analysis

Related Compounds

3-[4-(1-oxo-2,3-dihydro-1H-isoindol-4-yl)phenyl]-1-[3-(trifluoromethyl)phenyl]urea
CID 5329888
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-[7-(4-{[(3-methylphenyl)carbamoyl]amino}phenyl)-3-oxo-2,3-dihydro-1H-isoindol-4-yl]benzamide
CID 5329911
2-(dimethylamino)-N-[7-(4-{[(3-methylphenyl)carbamoyl]amino}phenyl)-3-oxo-2,3-dihydro-1H-isoindol-4-yl]acetamide
CID 5329913
3-[3-(3-Acetyl-phenyl)-ureido]-2-[4-(4-fluoro-benzyl)-piperidin-1-ylmethyl]-N-methyl-benzamide
CID 9892753
5-acetyl-N-[3-[4-(2-carbamoylphenyl)piperazin-1-yl]propyl]-6-methyl-2-oxo-4-(3,4,5-trifluorophenyl)-1,4-dihydropyrimidine-3-carboxamide
CID 10556164
1-(3-Acetyl-4-fluoro-phenyl)-3-{(1R,2S)-2-[(S)-3-(4-fluoro-benzyl)-piperidin-1-ylmethyl]-cyclohexyl}-urea
CID 11340670
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
3-phenyl-N-{2-[N-benzylcarbamoyl]phenyl}propanamide
CID 1277922
RY796
CID 71719898

Frequently Asked Questions

What is the IUPAC name of N-(1-phenylethyl)-2-pyrrolidin-1-yl-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide?
The IUPAC name of N-(1-phenylethyl)-2-pyrrolidin-1-yl-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide (CID 3373035) is N-(1-phenylethyl)-2-pyrrolidin-1-yl-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide.
What is the SMILES notation for N-(1-phenylethyl)-2-pyrrolidin-1-yl-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide?
The canonical SMILES for N-(1-phenylethyl)-2-pyrrolidin-1-yl-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide is CC(NC(=O)c1cc(NC(=O)Nc2cccc(C(F)(F)F)c2)ccc1N1CCCC1)c1ccccc1.
What is the InChIKey of N-(1-phenylethyl)-2-pyrrolidin-1-yl-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide?
The InChIKey is APQRRFRGTMKUEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N4O2/c1-18(19-8-3-2-4-9-19)31-25(35)23-17-22(12-13-24(23)34-14-5-6-15-34)33-26(36)32-21-11-7-10-20(16-21)27(28,29)30/h2-4,7-13,16-18H,5-6,14-15H2,1H3,(H,31,35)(H2,32,33,36).
What are the key properties of N-(1-phenylethyl)-2-pyrrolidin-1-yl-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide?
N-(1-phenylethyl)-2-pyrrolidin-1-yl-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide has a molecular weight of 496.53 g/mol, XLogP of 6.44, 6 rotatable bonds, 3 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)phenyl]carbamoylamino]benzamide is sourced from PubChem (CID 3373035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).