methyl 2-(4-chlorophenyl)-1-(4-fluorobenzoyl)-5-[(4-methylphenyl)methylcarbamoyl]-4-phenylpyrrolidine-3-carboxylate

C34H30ClFN2O4 — CID 23877803

IUPACmethyl 2-(4-chlorophenyl)-1-(4-fluorobenzoyl)-5-[(4-methylphenyl)methylcarbamoyl]-4-phenylpyrrolidine-3-carboxylate
SMILESCOC(=O)C1C(c2ccccc2)C(C(=O)NCc2ccc(C)cc2)N(C(=O)c2ccc(F)cc2)C1c1ccc(Cl)cc1
InChIInChI=1S/C34H30ClFN2O4/c1-21-8-10-22(11-9-21)20-37-32(39)31-28(23-6-4-3-5-7-23)29(34(41)42-2)30(24-12-16-26(35)17-13-24)38(31)33(40)25-14-18-27(36)19-15-25/h3-19,28-31H,20H2,1-2H3,(H,37,39)
InChIKeyPDORLNFBSAUTND-UHFFFAOYSA-N
MW585.08 g/mol
LogP6.24
Rot. Bonds7

About methyl 2-(4-chlorophenyl)-1-(4-fluorobenzoyl)-5-[(4-methylphenyl)methylcarbamoyl]-4-phenylpyrrolidine-3-carboxylate

methyl 2-(4-chlorophenyl)-1-(4-fluorobenzoyl)-5-[(4-methylphenyl)methylcarbamoyl]-4-phenylpyrrolidine-3-carboxylate (PubChem CID 23877803) has the molecular formula C34H30ClFN2O4 and a molecular weight of 585.08 g/mol. Its IUPAC name is methyl 2-(4-chlorophenyl)-1-(4-fluorobenzoyl)-5-[(4-methylphenyl)methylcarbamoyl]-4-phenylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-chlorophenyl)-1-(4-fluorobenzoyl)-5-[(4-methylphenyl)methylcarbamoyl]-4-phenylpyrrolidine-3-carboxylate
PubChem CID23877803
Molecular FormulaC34H30ClFN2O4
Molecular Weight585.08 g/mol
Exact Mass584.19
IUPAC Namemethyl 2-(4-chlorophenyl)-1-(4-fluorobenzoyl)-5-[(4-methylphenyl)methylcarbamoyl]-4-phenylpyrrolidine-3-carboxylate
SMILESCOC(=O)C1C(c2ccccc2)C(C(=O)NCc2ccc(C)cc2)N(C(=O)c2ccc(F)cc2)C1c1ccc(Cl)cc1
InChIInChI=1S/C34H30ClFN2O4/c1-21-8-10-22(11-9-21)20-37-32(39)31-28(23-6-4-3-5-7-23)29(34(41)42-2)30(24-12-16-26(35)17-13-24)38(31)33(40)25-14-18-27(36)19-15-25/h3-19,28-31H,20H2,1-2H3,(H,37,39)
InChIKeyPDORLNFBSAUTND-UHFFFAOYSA-N
XLogP6.24
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.08
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-(4-fluorobenzoyl)-2,4-diphenyl-5-(prop-2-enylcarbamoyl)pyrrolidine-3-carboxylate
CID 23932543
methyl 5-[(4-fluorophenyl)methylcarbamoyl]-2-(4-methoxyphenyl)-4-phenyl-1-(pyridine-3-carbonyl)pyrrolidine-3-carboxylate
CID 23909438
dimethyl 2-(3-bromo-4-methoxyphenyl)-5-[(4-fluorophenyl)methylcarbamoyl]-4-phenylpyrrolidine-1,3-dicarboxylate
CID 23909723
methyl 5-[(4-fluorophenyl)methylcarbamoyl]-2-(4-methoxy-3-nitrophenyl)-4-phenyl-1-(thiophene-2-carbonyl)pyrrolidine-3-carboxylate
CID 23828773
methyl 2-(3-bromo-4-methoxyphenyl)-4-methyl-1-(4-methylbenzoyl)-5-[(4-methylphenyl)methylcarbamoyl]pyrrolidine-3-carboxylate
CID 23737546
1-benzoyl-4-(4-methoxybenzoyl)-5-(4-methylphenyl)-3-phenylpyrrolidine-2-carboxylic acid
CID 23903316
(3S,4R)-N-[(4-fluorophenyl)methyl]-1-(4-methylbenzoyl)-4-phenylpyrrolidine-3-carboxamide
CID 93148505
methyl 2-[(4-fluorophenyl)methylcarbamoyl]-4-(4-methoxybenzoyl)-5-(4-methoxy-3-nitrophenyl)-3-phenylpyrrolidine-1-carboxylate
CID 23798574
methyl 1-(3,3-dimethylbutanoyl)-2,4-diphenyl-5-(2-phenylethylcarbamoyl)pyrrolidine-3-carboxylate
CID 23911878
methyl 2-(4-chlorophenyl)-1-(3-methylbutanoyl)-5-[(4-methylphenyl)methylcarbamoyl]pyrrolidine-3-carboxylate
CID 23875188
methyl 5-(cyclopropylmethylcarbamoyl)-1-(morpholine-4-carbonyl)-2,4-diphenylpyrrolidine-3-carboxylate
CID 23741153
4-N-[(4-chlorophenyl)methyl]-1-N-[(4-fluorophenyl)methyl]benzene-1,4-dicarboxamide
CID 109047229

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-chlorophenyl)-1-(4-fluorobenzoyl)-5-[(4-methylphenyl)methylcarbamoyl]-4-phenylpyrrolidine-3-carboxylate?
The IUPAC name of methyl 2-(4-chlorophenyl)-1-(4-fluorobenzoyl)-5-[(4-methylphenyl)methylcarbamoyl]-4-phenylpyrrolidine-3-carboxylate (CID 23877803) is methyl 2-(4-chlorophenyl)-1-(4-fluorobenzoyl)-5-[(4-methylphenyl)methylcarbamoyl]-4-phenylpyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 2-(4-chlorophenyl)-1-(4-fluorobenzoyl)-5-[(4-methylphenyl)methylcarbamoyl]-4-phenylpyrrolidine-3-carboxylate?
The canonical SMILES for methyl 2-(4-chlorophenyl)-1-(4-fluorobenzoyl)-5-[(4-methylphenyl)methylcarbamoyl]-4-phenylpyrrolidine-3-carboxylate is COC(=O)C1C(c2ccccc2)C(C(=O)NCc2ccc(C)cc2)N(C(=O)c2ccc(F)cc2)C1c1ccc(Cl)cc1.
What is the InChIKey of methyl 2-(4-chlorophenyl)-1-(4-fluorobenzoyl)-5-[(4-methylphenyl)methylcarbamoyl]-4-phenylpyrrolidine-3-carboxylate?
The InChIKey is PDORLNFBSAUTND-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30ClFN2O4/c1-21-8-10-22(11-9-21)20-37-32(39)31-28(23-6-4-3-5-7-23)29(34(41)42-2)30(24-12-16-26(35)17-13-24)38(31)33(40)25-14-18-27(36)19-15-25/h3-19,28-31H,20H2,1-2H3,(H,37,39).
What are the key properties of methyl 2-(4-chlorophenyl)-1-(4-fluorobenzoyl)-5-[(4-methylphenyl)methylcarbamoyl]-4-phenylpyrrolidine-3-carboxylate?
methyl 2-(4-chlorophenyl)-1-(4-fluorobenzoyl)-5-[(4-methylphenyl)methylcarbamoyl]-4-phenylpyrrolidine-3-carboxylate has a molecular weight of 585.08 g/mol, XLogP of 6.24, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-chlorophenyl)-1-(4-fluorobenzoyl)-5-[(4-methylphenyl)methylcarbamoyl]-4-phenylpyrrolidine-3-carboxylate is sourced from PubChem (CID 23877803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).