N-[5-(1,3-benzodioxole-5-carbonylamino)-2-fluorophenyl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide

C26H22FN3O6 — CID 43061963

IUPACN-[5-(1,3-benzodioxole-5-carbonylamino)-2-fluorophenyl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCOc1ccc(N2CC(C(=O)Nc3cc(NC(=O)c4ccc5c(c4)OCO5)ccc3F)CC2=O)cc1
InChIInChI=1S/C26H22FN3O6/c1-34-19-6-4-18(5-7-19)30-13-16(11-24(30)31)26(33)29-21-12-17(3-8-20(21)27)28-25(32)15-2-9-22-23(10-15)36-14-35-22/h2-10,12,16H,11,13-14H2,1H3,(H,28,32)(H,29,33)
InChIKeyCQQQADFTRJDUJQ-UHFFFAOYSA-N
MW491.48 g/mol
LogP3.81
Rot. Bonds6

About N-[5-(1,3-benzodioxole-5-carbonylamino)-2-fluorophenyl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide

N-[5-(1,3-benzodioxole-5-carbonylamino)-2-fluorophenyl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 43061963) has the molecular formula C26H22FN3O6 and a molecular weight of 491.48 g/mol. Its IUPAC name is N-[5-(1,3-benzodioxole-5-carbonylamino)-2-fluorophenyl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[5-(1,3-benzodioxole-5-carbonylamino)-2-fluorophenyl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID43061963
Molecular FormulaC26H22FN3O6
Molecular Weight491.48 g/mol
Exact Mass491.15
IUPAC NameN-[5-(1,3-benzodioxole-5-carbonylamino)-2-fluorophenyl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCOc1ccc(N2CC(C(=O)Nc3cc(NC(=O)c4ccc5c(c4)OCO5)ccc3F)CC2=O)cc1
InChIInChI=1S/C26H22FN3O6/c1-34-19-6-4-18(5-7-19)30-13-16(11-24(30)31)26(33)29-21-12-17(3-8-20(21)27)28-25(32)15-2-9-22-23(10-15)36-14-35-22/h2-10,12,16H,11,13-14H2,1H3,(H,28,32)(H,29,33)
InChIKeyCQQQADFTRJDUJQ-UHFFFAOYSA-N
XLogP3.81
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.48
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-N-(1,3-benzodioxol-5-yl)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9388404
(3S)-N-(1,3-benzodioxol-5-yl)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 6553260
(3R)-N-(2-fluoro-5-nitrophenyl)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 40741507
(3R)-N,1-bis(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 704239
(3S)-N-(4-chlorophenyl)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 704383
1-(1,3-benzodioxol-5-yl)-N-[5-(cyclopropanecarbonylamino)-2-methylphenyl]-5-oxopyrrolidine-3-carboxamide
CID 46478169
1-(1,3-benzodioxol-5-yl)-5-oxo-N-[4-(propan-2-ylcarbamoyl)phenyl]pyrrolidine-3-carboxamide
CID 55864405
1-(1,3-benzodioxol-5-yl)-N-(3-chloro-4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 108791219
N-(2,5-dimethoxyphenyl)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 6484636
(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-fluoro-5-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 51553370
(3S)-N-(4-acetylphenyl)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 1088212
(3R)-N-(3,5-difluorophenyl)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 7258686

Frequently Asked Questions

What is the IUPAC name of N-[5-(1,3-benzodioxole-5-carbonylamino)-2-fluorophenyl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-[5-(1,3-benzodioxole-5-carbonylamino)-2-fluorophenyl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide (CID 43061963) is N-[5-(1,3-benzodioxole-5-carbonylamino)-2-fluorophenyl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-[5-(1,3-benzodioxole-5-carbonylamino)-2-fluorophenyl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-[5-(1,3-benzodioxole-5-carbonylamino)-2-fluorophenyl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide is COc1ccc(N2CC(C(=O)Nc3cc(NC(=O)c4ccc5c(c4)OCO5)ccc3F)CC2=O)cc1.
What is the InChIKey of N-[5-(1,3-benzodioxole-5-carbonylamino)-2-fluorophenyl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is CQQQADFTRJDUJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN3O6/c1-34-19-6-4-18(5-7-19)30-13-16(11-24(30)31)26(33)29-21-12-17(3-8-20(21)27)28-25(32)15-2-9-22-23(10-15)36-14-35-22/h2-10,12,16H,11,13-14H2,1H3,(H,28,32)(H,29,33).
What are the key properties of N-[5-(1,3-benzodioxole-5-carbonylamino)-2-fluorophenyl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
N-[5-(1,3-benzodioxole-5-carbonylamino)-2-fluorophenyl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 491.48 g/mol, XLogP of 3.81, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1,3-benzodioxole-5-carbonylamino)-2-fluorophenyl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 43061963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).