5-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)-4-(3-methylbenzoyl)-1-N-phenylpyrrolidine-1,2-dicarboxamide

C33H28FN3O5 — CID 23794881

IUPAC5-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)-4-(3-methylbenzoyl)-1-N-phenylpyrrolidine-1,2-dicarboxamide
SMILESCc1cccc(C(=O)C2C(c3ccc(F)cc3)C(C(N)=O)N(C(=O)Nc3ccccc3)C2c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C33H28FN3O5/c1-19-6-5-7-22(16-19)31(38)28-27(20-10-13-23(34)14-11-20)30(32(35)39)37(33(40)36-24-8-3-2-4-9-24)29(28)21-12-15-25-26(17-21)42-18-41-25/h2-17,27-30H,18H2,1H3,(H2,35,39)(H,36,40)
InChIKeySXQPOEJWWUJVRD-UHFFFAOYSA-N
MW565.60 g/mol
LogP5.59
Rot. Bonds6

About 5-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)-4-(3-methylbenzoyl)-1-N-phenylpyrrolidine-1,2-dicarboxamide

5-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)-4-(3-methylbenzoyl)-1-N-phenylpyrrolidine-1,2-dicarboxamide (PubChem CID 23794881) has the molecular formula C33H28FN3O5 and a molecular weight of 565.60 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)-4-(3-methylbenzoyl)-1-N-phenylpyrrolidine-1,2-dicarboxamide.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)-4-(3-methylbenzoyl)-1-N-phenylpyrrolidine-1,2-dicarboxamide
PubChem CID23794881
Molecular FormulaC33H28FN3O5
Molecular Weight565.60 g/mol
Exact Mass565.20
IUPAC Name5-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)-4-(3-methylbenzoyl)-1-N-phenylpyrrolidine-1,2-dicarboxamide
SMILESCc1cccc(C(=O)C2C(c3ccc(F)cc3)C(C(N)=O)N(C(=O)Nc3ccccc3)C2c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C33H28FN3O5/c1-19-6-5-7-22(16-19)31(38)28-27(20-10-13-23(34)14-11-20)30(32(35)39)37(33(40)36-24-8-3-2-4-9-24)29(28)21-12-15-25-26(17-21)42-18-41-25/h2-17,27-30H,18H2,1H3,(H2,35,39)(H,36,40)
InChIKeySXQPOEJWWUJVRD-UHFFFAOYSA-N
XLogP5.59
TPSA110.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.60
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-N-(2,5-dioxo-1-phenyl-3-pyrrolidinyl)-N'-(4-fluorophenyl)urea
CID 2959197
Ethyl 4-{3-[(anilinocarbonyl)(1,3-benzodioxol-5-ylmethyl)amino]-2,5-dioxo-1-pyrrolidinyl}benzoate
CID 2962720
(2R,3R,4S)-4-Benzo[1,3]dioxol-5-yl-1-[(4-carboxy-2,6-diethyl-phenylcarbamoyl)-methyl]-2-(4-methoxy-phenyl)-pyrrolidine-3-carboxylic acid
CID 10674642
3-(1,3-benzodioxol-5-yl)-N-benzyl-9-oxo-3,4-dihydro-1H-pyrrolo[3,4-b]quinoline-2-carboxamide
CID 11270592
3-(1,3-benzodioxol-5-yl)-N-benzyl-N-methyl-9-oxo-3,4-dihydro-1H-pyrrolo[3,4-b]quinoline-2-carboxamide
CID 11270952
N-[2-(2H-1,3-Benzodioxol-5-YL)-2-[4-(2-fluorophenyl)piperazin-1-YL]ethyl]-3-methylbenzamide
CID 16032040
2-(1,3-Benzodioxol-5-ylmethyl)-3-[(4-methoxyphenyl)amino]isoindolin-1-one
CID 16194373
N-(2-(benzo[d][1,3]dioxol-5-yl)-2-(4-(4-fluorophenyl)piperazin-1-yl)ethyl)-3-methoxybenzamide
CID 18574695
ethyl 4-[[(2S)-1-[[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate
CID 44590036
ethyl 4-[[(2S)-1-[[(3S)-1-(1,3-benzodioxol-5-ylmethyl)-1-methylpyrrolidin-1-ium-3-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]carbamoylamino]benzoate iodide
CID 45266387
ethyl 4-[[(2S)-1-[[(3S)-1-(1,3-benzodioxol-5-ylmethyl)-1-methylpyrrolidin-1-ium-3-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate iodide
CID 45266390
ethyl 4-[[(2S)-1-[[(3S)-1-(1,3-benzodioxol-5-ylmethyl)-1-methylpyrrolidin-1-ium-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate iodide
CID 45266406

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)-4-(3-methylbenzoyl)-1-N-phenylpyrrolidine-1,2-dicarboxamide?
The IUPAC name of 5-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)-4-(3-methylbenzoyl)-1-N-phenylpyrrolidine-1,2-dicarboxamide (CID 23794881) is 5-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)-4-(3-methylbenzoyl)-1-N-phenylpyrrolidine-1,2-dicarboxamide.
What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)-4-(3-methylbenzoyl)-1-N-phenylpyrrolidine-1,2-dicarboxamide?
The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)-4-(3-methylbenzoyl)-1-N-phenylpyrrolidine-1,2-dicarboxamide is Cc1cccc(C(=O)C2C(c3ccc(F)cc3)C(C(N)=O)N(C(=O)Nc3ccccc3)C2c2ccc3c(c2)OCO3)c1.
What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)-4-(3-methylbenzoyl)-1-N-phenylpyrrolidine-1,2-dicarboxamide?
The InChIKey is SXQPOEJWWUJVRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28FN3O5/c1-19-6-5-7-22(16-19)31(38)28-27(20-10-13-23(34)14-11-20)30(32(35)39)37(33(40)36-24-8-3-2-4-9-24)29(28)21-12-15-25-26(17-21)42-18-41-25/h2-17,27-30H,18H2,1H3,(H2,35,39)(H,36,40).
What are the key properties of 5-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)-4-(3-methylbenzoyl)-1-N-phenylpyrrolidine-1,2-dicarboxamide?
5-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)-4-(3-methylbenzoyl)-1-N-phenylpyrrolidine-1,2-dicarboxamide has a molecular weight of 565.60 g/mol, XLogP of 5.59, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)-4-(3-methylbenzoyl)-1-N-phenylpyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 23794881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).