dimethyl 2-(3-bromo-4-methoxyphenyl)-5-[(4-fluorophenyl)methylcarbamoyl]-4-phenylpyrrolidine-1,3-dicarboxylate

C29H28BrFN2O6 — CID 23909723

IUPACdimethyl 2-(3-bromo-4-methoxyphenyl)-5-[(4-fluorophenyl)methylcarbamoyl]-4-phenylpyrrolidine-1,3-dicarboxylate
SMILESCOC(=O)C1C(c2ccccc2)C(C(=O)NCc2ccc(F)cc2)N(C(=O)OC)C1c1ccc(OC)c(Br)c1
InChIInChI=1S/C29H28BrFN2O6/c1-37-22-14-11-19(15-21(22)30)25-24(28(35)38-2)23(18-7-5-4-6-8-18)26(33(25)29(36)39-3)27(34)32-16-17-9-12-20(31)13-10-17/h4-15,23-26H,16H2,1-3H3,(H,32,34)
InChIKeyYCBQWZXUIQDGIE-UHFFFAOYSA-N
MW599.45 g/mol
LogP4.98
Rot. Bonds7

About dimethyl 2-(3-bromo-4-methoxyphenyl)-5-[(4-fluorophenyl)methylcarbamoyl]-4-phenylpyrrolidine-1,3-dicarboxylate

dimethyl 2-(3-bromo-4-methoxyphenyl)-5-[(4-fluorophenyl)methylcarbamoyl]-4-phenylpyrrolidine-1,3-dicarboxylate (PubChem CID 23909723) has the molecular formula C29H28BrFN2O6 and a molecular weight of 599.45 g/mol. Its IUPAC name is dimethyl 2-(3-bromo-4-methoxyphenyl)-5-[(4-fluorophenyl)methylcarbamoyl]-4-phenylpyrrolidine-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-(3-bromo-4-methoxyphenyl)-5-[(4-fluorophenyl)methylcarbamoyl]-4-phenylpyrrolidine-1,3-dicarboxylate
PubChem CID23909723
Molecular FormulaC29H28BrFN2O6
Molecular Weight599.45 g/mol
Exact Mass598.11
IUPAC Namedimethyl 2-(3-bromo-4-methoxyphenyl)-5-[(4-fluorophenyl)methylcarbamoyl]-4-phenylpyrrolidine-1,3-dicarboxylate
SMILESCOC(=O)C1C(c2ccccc2)C(C(=O)NCc2ccc(F)cc2)N(C(=O)OC)C1c1ccc(OC)c(Br)c1
InChIInChI=1S/C29H28BrFN2O6/c1-37-22-14-11-19(15-21(22)30)25-24(28(35)38-2)23(18-7-5-4-6-8-18)26(33(25)29(36)39-3)27(34)32-16-17-9-12-20(31)13-10-17/h4-15,23-26H,16H2,1-3H3,(H,32,34)
InChIKeyYCBQWZXUIQDGIE-UHFFFAOYSA-N
XLogP4.98
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.45
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze dimethyl 2-(3-bromo-4-methoxyphenyl)-5-[(4-fluorophenyl)methylcarbamoyl]-4-phenylpyrrolidine-1,3-dicarboxylate with MolForge

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Related Compounds

methyl 2-[(4-fluorophenyl)methylcarbamoyl]-4-(4-methoxybenzoyl)-5-(4-methoxy-3-nitrophenyl)-3-phenylpyrrolidine-1-carboxylate
CID 23798574
methyl 5-[(4-fluorophenyl)methylcarbamoyl]-2-(4-methoxy-3-nitrophenyl)-4-phenyl-1-(thiophene-2-carbonyl)pyrrolidine-3-carboxylate
CID 23828773
methyl 2-(4-chlorophenyl)-1-(4-fluorobenzoyl)-5-[(4-methylphenyl)methylcarbamoyl]-4-phenylpyrrolidine-3-carboxylate
CID 23877803
methyl 5-[(4-fluorophenyl)methylcarbamoyl]-2-(4-methoxyphenyl)-4-phenyl-1-(pyridine-3-carbonyl)pyrrolidine-3-carboxylate
CID 23909438
methyl 2-(3-bromo-4-methoxyphenyl)-4-methyl-1-(4-methylbenzoyl)-5-[(4-methylphenyl)methylcarbamoyl]pyrrolidine-3-carboxylate
CID 23737546
ethyl 2-(3-bromo-4-methoxyphenyl)-1-(cyclopropanecarbonyl)-5-[(4-fluorophenyl)methylcarbamoyl]pyrrolidine-3-carboxylate
CID 23794437
ethyl 2-(3-bromo-4-methoxyphenyl)-1-(cyclohexanecarbonyl)-5-[(4-fluorophenyl)methylcarbamoyl]pyrrolidine-3-carboxylate
CID 23904099
methyl 1-(4-fluorobenzoyl)-2,4-diphenyl-5-(prop-2-enylcarbamoyl)pyrrolidine-3-carboxylate
CID 23932543
2-(2-bromo-4,5-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]acetamide
CID 9192585
1-benzyl-3-(5-fluoro-2-methoxyphenyl)urea
CID 110774465
N-[(3-bromo-4-methoxyphenyl)methyl]benzamide
CID 72547442
methyl (2S,4S,5R)-5-(4-bromophenyl)-4-[(4-fluorophenyl)methylcarbamoyl]-1-methylpyrrolidine-2-carboxylate
CID 46211710

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(3-bromo-4-methoxyphenyl)-5-[(4-fluorophenyl)methylcarbamoyl]-4-phenylpyrrolidine-1,3-dicarboxylate?
The IUPAC name of dimethyl 2-(3-bromo-4-methoxyphenyl)-5-[(4-fluorophenyl)methylcarbamoyl]-4-phenylpyrrolidine-1,3-dicarboxylate (CID 23909723) is dimethyl 2-(3-bromo-4-methoxyphenyl)-5-[(4-fluorophenyl)methylcarbamoyl]-4-phenylpyrrolidine-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 2-(3-bromo-4-methoxyphenyl)-5-[(4-fluorophenyl)methylcarbamoyl]-4-phenylpyrrolidine-1,3-dicarboxylate?
The canonical SMILES for dimethyl 2-(3-bromo-4-methoxyphenyl)-5-[(4-fluorophenyl)methylcarbamoyl]-4-phenylpyrrolidine-1,3-dicarboxylate is COC(=O)C1C(c2ccccc2)C(C(=O)NCc2ccc(F)cc2)N(C(=O)OC)C1c1ccc(OC)c(Br)c1.
What is the InChIKey of dimethyl 2-(3-bromo-4-methoxyphenyl)-5-[(4-fluorophenyl)methylcarbamoyl]-4-phenylpyrrolidine-1,3-dicarboxylate?
The InChIKey is YCBQWZXUIQDGIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28BrFN2O6/c1-37-22-14-11-19(15-21(22)30)25-24(28(35)38-2)23(18-7-5-4-6-8-18)26(33(25)29(36)39-3)27(34)32-16-17-9-12-20(31)13-10-17/h4-15,23-26H,16H2,1-3H3,(H,32,34).
What are the key properties of dimethyl 2-(3-bromo-4-methoxyphenyl)-5-[(4-fluorophenyl)methylcarbamoyl]-4-phenylpyrrolidine-1,3-dicarboxylate?
dimethyl 2-(3-bromo-4-methoxyphenyl)-5-[(4-fluorophenyl)methylcarbamoyl]-4-phenylpyrrolidine-1,3-dicarboxylate has a molecular weight of 599.45 g/mol, XLogP of 4.98, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(3-bromo-4-methoxyphenyl)-5-[(4-fluorophenyl)methylcarbamoyl]-4-phenylpyrrolidine-1,3-dicarboxylate is sourced from PubChem (CID 23909723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).