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

C27H27F3N4O2 — CID 1065454

IUPACN-(2-phenylethyl)-2-pyrrolidin-1-yl-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)Nc1ccc(N2CCCC2)c(C(=O)NCCc2ccccc2)c1
InChIInChI=1S/C27H27F3N4O2/c28-27(29,30)20-9-6-10-21(17-20)32-26(36)33-22-11-12-24(34-15-4-5-16-34)23(18-22)25(35)31-14-13-19-7-2-1-3-8-19/h1-3,6-12,17-18H,4-5,13-16H2,(H,31,35)(H2,32,33,36)
InChIKeyUGJIALVDXNNEKL-UHFFFAOYSA-N
MW496.53 g/mol
LogP5.92
Rot. Bonds7

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

N-(2-phenylethyl)-2-pyrrolidin-1-yl-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide (PubChem CID 1065454) has the molecular formula C27H27F3N4O2 and a molecular weight of 496.53 g/mol. Its IUPAC name is N-(2-phenylethyl)-2-pyrrolidin-1-yl-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide.

Molecular Properties

Compound NameN-(2-phenylethyl)-2-pyrrolidin-1-yl-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide
PubChem CID1065454
Molecular FormulaC27H27F3N4O2
Molecular Weight496.53 g/mol
Exact Mass496.21
IUPAC NameN-(2-phenylethyl)-2-pyrrolidin-1-yl-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)Nc1ccc(N2CCCC2)c(C(=O)NCCc2ccccc2)c1
InChIInChI=1S/C27H27F3N4O2/c28-27(29,30)20-9-6-10-21(17-20)32-26(36)33-22-11-12-24(34-15-4-5-16-34)23(18-22)25(35)31-14-13-19-7-2-1-3-8-19/h1-3,6-12,17-18H,4-5,13-16H2,(H,31,35)(H2,32,33,36)
InChIKeyUGJIALVDXNNEKL-UHFFFAOYSA-N
XLogP5.92
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.53
LogP ≤ 55.92
H-Bond Donors ≤ 53
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

2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-phenylethyl)-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide
CID 3928925
5-[(3-ethylphenyl)carbamoylamino]-N-(2-phenylethyl)-2-piperidin-1-ylbenzamide
CID 1067045
5-(naphthalen-1-ylcarbamoylamino)-N-(2-phenylethyl)-2-piperidin-1-ylbenzamide
CID 42661823
5-[(3-chloro-4-methylphenyl)carbamoylamino]-N-(2-phenylethyl)-2-piperidin-1-ylbenzamide
CID 42661834
1-[3-(pyrrolidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 1065396
2-(4-benzylpiperidin-1-yl)-N-(2-methylpropyl)-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide
CID 42751508
1-[4-piperidin-1-yl-3-(pyrrolidine-1-carbonyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 1065174
5-[[2-(4-fluorophenyl)acetyl]amino]-N-(2-phenylethyl)-2-pyrrolidin-1-ylbenzamide
CID 1063328
5-(3,3-dimethylbutanoylamino)-N-(2-phenylethyl)-2-piperidin-1-ylbenzamide
CID 1066073
5-[(2,2-dichloroacetyl)amino]-N-(2-phenylethyl)-2-piperidin-1-ylbenzamide
CID 1066057
2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-phenylethyl)-5-[[2-(trifluoromethyl)phenyl]carbamoylamino]benzamide
CID 42756318
5-[(2,4-dimethoxyphenyl)carbamoylamino]-N-(2-phenylethyl)-2-pyrrolidin-1-ylbenzamide
CID 1065465

Frequently Asked Questions

What is the IUPAC name of N-(2-phenylethyl)-2-pyrrolidin-1-yl-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide?
The IUPAC name of N-(2-phenylethyl)-2-pyrrolidin-1-yl-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide (CID 1065454) is N-(2-phenylethyl)-2-pyrrolidin-1-yl-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide.
What is the SMILES notation for N-(2-phenylethyl)-2-pyrrolidin-1-yl-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide?
The canonical SMILES for N-(2-phenylethyl)-2-pyrrolidin-1-yl-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide is O=C(Nc1cccc(C(F)(F)F)c1)Nc1ccc(N2CCCC2)c(C(=O)NCCc2ccccc2)c1.
What is the InChIKey of N-(2-phenylethyl)-2-pyrrolidin-1-yl-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide?
The InChIKey is UGJIALVDXNNEKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N4O2/c28-27(29,30)20-9-6-10-21(17-20)32-26(36)33-22-11-12-24(34-15-4-5-16-34)23(18-22)25(35)31-14-13-19-7-2-1-3-8-19/h1-3,6-12,17-18H,4-5,13-16H2,(H,31,35)(H2,32,33,36).
What are the key properties of N-(2-phenylethyl)-2-pyrrolidin-1-yl-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide?
N-(2-phenylethyl)-2-pyrrolidin-1-yl-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide has a molecular weight of 496.53 g/mol, XLogP of 5.92, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-phenylethyl)-2-pyrrolidin-1-yl-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide is sourced from PubChem (CID 1065454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).