methyl 1-(4-fluorobenzoyl)-2,4-diphenyl-5-(prop-2-enylcarbamoyl)pyrrolidine-3-carboxylate

C29H27FN2O4 — CID 23932543

IUPACmethyl 1-(4-fluorobenzoyl)-2,4-diphenyl-5-(prop-2-enylcarbamoyl)pyrrolidine-3-carboxylate
SMILESC=CCNC(=O)C1C(c2ccccc2)C(C(=O)OC)C(c2ccccc2)N1C(=O)c1ccc(F)cc1
InChIInChI=1S/C29H27FN2O4/c1-3-18-31-27(33)26-23(19-10-6-4-7-11-19)24(29(35)36-2)25(20-12-8-5-9-13-20)32(26)28(34)21-14-16-22(30)17-15-21/h3-17,23-26H,1,18H2,2H3,(H,31,33)
InChIKeyKHJXGKCABVZSES-UHFFFAOYSA-N
MW486.54 g/mol
LogP4.27
Rot. Bonds7

About methyl 1-(4-fluorobenzoyl)-2,4-diphenyl-5-(prop-2-enylcarbamoyl)pyrrolidine-3-carboxylate

methyl 1-(4-fluorobenzoyl)-2,4-diphenyl-5-(prop-2-enylcarbamoyl)pyrrolidine-3-carboxylate (PubChem CID 23932543) has the molecular formula C29H27FN2O4 and a molecular weight of 486.54 g/mol. Its IUPAC name is methyl 1-(4-fluorobenzoyl)-2,4-diphenyl-5-(prop-2-enylcarbamoyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-fluorobenzoyl)-2,4-diphenyl-5-(prop-2-enylcarbamoyl)pyrrolidine-3-carboxylate
PubChem CID23932543
Molecular FormulaC29H27FN2O4
Molecular Weight486.54 g/mol
Exact Mass486.20
IUPAC Namemethyl 1-(4-fluorobenzoyl)-2,4-diphenyl-5-(prop-2-enylcarbamoyl)pyrrolidine-3-carboxylate
SMILESC=CCNC(=O)C1C(c2ccccc2)C(C(=O)OC)C(c2ccccc2)N1C(=O)c1ccc(F)cc1
InChIInChI=1S/C29H27FN2O4/c1-3-18-31-27(33)26-23(19-10-6-4-7-11-19)24(29(35)36-2)25(20-12-8-5-9-13-20)32(26)28(34)21-14-16-22(30)17-15-21/h3-17,23-26H,1,18H2,2H3,(H,31,33)
InChIKeyKHJXGKCABVZSES-UHFFFAOYSA-N
XLogP4.27
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.54
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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 2,4-diphenyl-1-(2-phenylacetyl)-5-(propylcarbamoyl)pyrrolidine-3-carboxylate
CID 23905057
dimethyl 2-(3-bromo-4-methoxyphenyl)-5-[(4-fluorophenyl)methylcarbamoyl]-4-phenylpyrrolidine-1,3-dicarboxylate
CID 23909723
methyl 1-(3,3-dimethylbutanoyl)-2,4-diphenyl-5-(2-phenylethylcarbamoyl)pyrrolidine-3-carboxylate
CID 23911878
methyl 5-[(4-fluorophenyl)methylcarbamoyl]-2-(4-methoxy-3-nitrophenyl)-4-phenyl-1-(thiophene-2-carbonyl)pyrrolidine-3-carboxylate
CID 23828773
methyl 5-(cyclopropylmethylcarbamoyl)-1-(morpholine-4-carbonyl)-2,4-diphenylpyrrolidine-3-carboxylate
CID 23741153
methyl 1-(benzenesulfonyl)-5-(cyclopropylmethylcarbamoyl)-2,4-diphenylpyrrolidine-3-carboxylate
CID 23850457
3-(4-chlorophenyl)-1-N,5-diphenyl-2-N-prop-2-enyl-4-(thiophene-2-carbonyl)pyrrolidine-1,2-dicarboxamide
CID 23854921
ethyl 4-methyl-1-(morpholine-4-carbonyl)-2-phenyl-5-(prop-2-enylcarbamoyl)pyrrolidine-3-carboxylate
CID 23739541
dimethyl (2R,3S,4S,5R)-1-methyl-2,5-diphenylpyrrolidine-3,4-dicarboxylate
CID 13169497
4-(4-cyanobenzoyl)-3-(3,4-dimethoxyphenyl)-1-(4-fluorobenzoyl)-5-phenylpyrrolidine-2-carboxamide
CID 23960299

Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-fluorobenzoyl)-2,4-diphenyl-5-(prop-2-enylcarbamoyl)pyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-(4-fluorobenzoyl)-2,4-diphenyl-5-(prop-2-enylcarbamoyl)pyrrolidine-3-carboxylate (CID 23932543) is methyl 1-(4-fluorobenzoyl)-2,4-diphenyl-5-(prop-2-enylcarbamoyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-(4-fluorobenzoyl)-2,4-diphenyl-5-(prop-2-enylcarbamoyl)pyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-(4-fluorobenzoyl)-2,4-diphenyl-5-(prop-2-enylcarbamoyl)pyrrolidine-3-carboxylate is C=CCNC(=O)C1C(c2ccccc2)C(C(=O)OC)C(c2ccccc2)N1C(=O)c1ccc(F)cc1.
What is the InChIKey of methyl 1-(4-fluorobenzoyl)-2,4-diphenyl-5-(prop-2-enylcarbamoyl)pyrrolidine-3-carboxylate?
The InChIKey is KHJXGKCABVZSES-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN2O4/c1-3-18-31-27(33)26-23(19-10-6-4-7-11-19)24(29(35)36-2)25(20-12-8-5-9-13-20)32(26)28(34)21-14-16-22(30)17-15-21/h3-17,23-26H,1,18H2,2H3,(H,31,33).
What are the key properties of methyl 1-(4-fluorobenzoyl)-2,4-diphenyl-5-(prop-2-enylcarbamoyl)pyrrolidine-3-carboxylate?
methyl 1-(4-fluorobenzoyl)-2,4-diphenyl-5-(prop-2-enylcarbamoyl)pyrrolidine-3-carboxylate has a molecular weight of 486.54 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-fluorobenzoyl)-2,4-diphenyl-5-(prop-2-enylcarbamoyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 23932543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).