5-[[2-(4-fluorophenyl)acetyl]amino]-N-(2-phenylethyl)-2-pyrrolidin-1-ylbenzamide

C27H28FN3O2 — CID 1063328

IUPAC5-[[2-(4-fluorophenyl)acetyl]amino]-N-(2-phenylethyl)-2-pyrrolidin-1-ylbenzamide
SMILESO=C(Cc1ccc(F)cc1)Nc1ccc(N2CCCC2)c(C(=O)NCCc2ccccc2)c1
InChIInChI=1S/C27H28FN3O2/c28-22-10-8-21(9-11-22)18-26(32)30-23-12-13-25(31-16-4-5-17-31)24(19-23)27(33)29-15-14-20-6-2-1-3-7-20/h1-3,6-13,19H,4-5,14-18H2,(H,29,33)(H,30,32)
InChIKeyAGSUKKHMWWWFLO-UHFFFAOYSA-N
MW445.54 g/mol
LogP4.58
Rot. Bonds8

About 5-[[2-(4-fluorophenyl)acetyl]amino]-N-(2-phenylethyl)-2-pyrrolidin-1-ylbenzamide

5-[[2-(4-fluorophenyl)acetyl]amino]-N-(2-phenylethyl)-2-pyrrolidin-1-ylbenzamide (PubChem CID 1063328) has the molecular formula C27H28FN3O2 and a molecular weight of 445.54 g/mol. Its IUPAC name is 5-[[2-(4-fluorophenyl)acetyl]amino]-N-(2-phenylethyl)-2-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound Name5-[[2-(4-fluorophenyl)acetyl]amino]-N-(2-phenylethyl)-2-pyrrolidin-1-ylbenzamide
PubChem CID1063328
Molecular FormulaC27H28FN3O2
Molecular Weight445.54 g/mol
Exact Mass445.22
IUPAC Name5-[[2-(4-fluorophenyl)acetyl]amino]-N-(2-phenylethyl)-2-pyrrolidin-1-ylbenzamide
SMILESO=C(Cc1ccc(F)cc1)Nc1ccc(N2CCCC2)c(C(=O)NCCc2ccccc2)c1
InChIInChI=1S/C27H28FN3O2/c28-22-10-8-21(9-11-22)18-26(32)30-23-12-13-25(31-16-4-5-17-31)24(19-23)27(33)29-15-14-20-6-2-1-3-7-20/h1-3,6-13,19H,4-5,14-18H2,(H,29,33)(H,30,32)
InChIKeyAGSUKKHMWWWFLO-UHFFFAOYSA-N
XLogP4.58
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 54.58
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

5-[[2-(4-fluorophenyl)acetyl]amino]-N-(3-methoxypropyl)-2-piperidin-1-ylbenzamide
CID 42757051
5-(3,3-dimethylbutanoylamino)-N-(2-phenylethyl)-2-piperidin-1-ylbenzamide
CID 1066073
5-[[2-(4-fluorophenyl)acetyl]amino]-N-(2-methylpropyl)-2-pyrrolidin-1-ylbenzamide
CID 42751065
N-(3-ethoxypropyl)-5-[[2-(4-fluorophenyl)acetyl]amino]-2-piperidin-1-ylbenzamide
CID 3442769
5-[(2,2-dichloroacetyl)amino]-N-(2-phenylethyl)-2-piperidin-1-ylbenzamide
CID 1066057
N-(2-phenylethyl)-2-pyrrolidin-1-yl-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide
CID 1065454
5-[(3-chloro-4-methylphenyl)carbamoylamino]-N-(2-phenylethyl)-2-piperidin-1-ylbenzamide
CID 42661834
5-[(3-ethylphenyl)carbamoylamino]-N-(2-phenylethyl)-2-piperidin-1-ylbenzamide
CID 1067045
N-butan-2-yl-5-[[2-(4-fluorophenyl)acetyl]amino]-2-piperidin-1-ylbenzamide
CID 3646129
N-[2-(4-fluorophenyl)ethyl]-4-[(2-phenylacetyl)amino]benzamide
CID 17119562
5-(naphthalen-1-ylcarbamoylamino)-N-(2-phenylethyl)-2-piperidin-1-ylbenzamide
CID 42661823
5-(3,3-dimethylbutanoylamino)-N-[(4-fluorophenyl)methyl]-2-pyrrolidin-1-ylbenzamide
CID 1063548

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(4-fluorophenyl)acetyl]amino]-N-(2-phenylethyl)-2-pyrrolidin-1-ylbenzamide?
The IUPAC name of 5-[[2-(4-fluorophenyl)acetyl]amino]-N-(2-phenylethyl)-2-pyrrolidin-1-ylbenzamide (CID 1063328) is 5-[[2-(4-fluorophenyl)acetyl]amino]-N-(2-phenylethyl)-2-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for 5-[[2-(4-fluorophenyl)acetyl]amino]-N-(2-phenylethyl)-2-pyrrolidin-1-ylbenzamide?
The canonical SMILES for 5-[[2-(4-fluorophenyl)acetyl]amino]-N-(2-phenylethyl)-2-pyrrolidin-1-ylbenzamide is O=C(Cc1ccc(F)cc1)Nc1ccc(N2CCCC2)c(C(=O)NCCc2ccccc2)c1.
What is the InChIKey of 5-[[2-(4-fluorophenyl)acetyl]amino]-N-(2-phenylethyl)-2-pyrrolidin-1-ylbenzamide?
The InChIKey is AGSUKKHMWWWFLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN3O2/c28-22-10-8-21(9-11-22)18-26(32)30-23-12-13-25(31-16-4-5-17-31)24(19-23)27(33)29-15-14-20-6-2-1-3-7-20/h1-3,6-13,19H,4-5,14-18H2,(H,29,33)(H,30,32).
What are the key properties of 5-[[2-(4-fluorophenyl)acetyl]amino]-N-(2-phenylethyl)-2-pyrrolidin-1-ylbenzamide?
5-[[2-(4-fluorophenyl)acetyl]amino]-N-(2-phenylethyl)-2-pyrrolidin-1-ylbenzamide has a molecular weight of 445.54 g/mol, XLogP of 4.58, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(4-fluorophenyl)acetyl]amino]-N-(2-phenylethyl)-2-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 1063328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).