methyl 5-[(4-fluorophenyl)methylcarbamoyl]-2-(4-methoxy-3-nitrophenyl)-4-phenyl-1-(thiophene-2-carbonyl)pyrrolidine-3-carboxylate

C32H28FN3O7S — CID 23828773

IUPACmethyl 5-[(4-fluorophenyl)methylcarbamoyl]-2-(4-methoxy-3-nitrophenyl)-4-phenyl-1-(thiophene-2-carbonyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)C1C(c2ccccc2)C(C(=O)NCc2ccc(F)cc2)N(C(=O)c2cccs2)C1c1ccc(OC)c([N+](=O)[O-])c1
InChIInChI=1S/C32H28FN3O7S/c1-42-24-15-12-21(17-23(24)36(40)41)28-27(32(39)43-2)26(20-7-4-3-5-8-20)29(35(28)31(38)25-9-6-16-44-25)30(37)34-18-19-10-13-22(33)14-11-19/h3-17,26-29H,18H2,1-2H3,(H,34,37)
InChIKeyQYBUXRLZPHGSIZ-UHFFFAOYSA-N
MW617.66 g/mol
LogP5.26
Rot. Bonds9

About methyl 5-[(4-fluorophenyl)methylcarbamoyl]-2-(4-methoxy-3-nitrophenyl)-4-phenyl-1-(thiophene-2-carbonyl)pyrrolidine-3-carboxylate

methyl 5-[(4-fluorophenyl)methylcarbamoyl]-2-(4-methoxy-3-nitrophenyl)-4-phenyl-1-(thiophene-2-carbonyl)pyrrolidine-3-carboxylate (PubChem CID 23828773) has the molecular formula C32H28FN3O7S and a molecular weight of 617.66 g/mol. Its IUPAC name is methyl 5-[(4-fluorophenyl)methylcarbamoyl]-2-(4-methoxy-3-nitrophenyl)-4-phenyl-1-(thiophene-2-carbonyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(4-fluorophenyl)methylcarbamoyl]-2-(4-methoxy-3-nitrophenyl)-4-phenyl-1-(thiophene-2-carbonyl)pyrrolidine-3-carboxylate
PubChem CID23828773
Molecular FormulaC32H28FN3O7S
Molecular Weight617.66 g/mol
Exact Mass617.16
IUPAC Namemethyl 5-[(4-fluorophenyl)methylcarbamoyl]-2-(4-methoxy-3-nitrophenyl)-4-phenyl-1-(thiophene-2-carbonyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)C1C(c2ccccc2)C(C(=O)NCc2ccc(F)cc2)N(C(=O)c2cccs2)C1c1ccc(OC)c([N+](=O)[O-])c1
InChIInChI=1S/C32H28FN3O7S/c1-42-24-15-12-21(17-23(24)36(40)41)28-27(32(39)43-2)26(20-7-4-3-5-8-20)29(35(28)31(38)25-9-6-16-44-25)30(37)34-18-19-10-13-22(33)14-11-19/h3-17,26-29H,18H2,1-2H3,(H,34,37)
InChIKeyQYBUXRLZPHGSIZ-UHFFFAOYSA-N
XLogP5.26
TPSA128.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.66
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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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
dimethyl 2-(3-bromo-4-methoxyphenyl)-5-[(4-fluorophenyl)methylcarbamoyl]-4-phenylpyrrolidine-1,3-dicarboxylate
CID 23909723
methyl 5-[(4-fluorophenyl)methylcarbamoyl]-2-(4-methoxyphenyl)-4-phenyl-1-(pyridine-3-carbonyl)pyrrolidine-3-carboxylate
CID 23909438
ethyl 1-(cyclopropanecarbonyl)-5-[(4-fluorophenyl)methylcarbamoyl]-2-(4-methoxy-3-nitrophenyl)pyrrolidine-3-carboxylate
CID 23878867
methyl 1-(4-fluorobenzoyl)-2,4-diphenyl-5-(prop-2-enylcarbamoyl)pyrrolidine-3-carboxylate
CID 23932543
3-(4-chlorophenyl)-N-[(2-methoxyphenyl)methyl]-1-(morpholine-4-carbonyl)-5-phenyl-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 23989745
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 5038321
(2S)-N-[[4-(4-fluorophenoxy)phenyl]methyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 24517851
N-[[4-[(3,4-dimethoxyphenyl)methylcarbamoyl]phenyl]methyl]thiophene-2-carboxamide
CID 55753151
(3R,4R)-N-benzyl-4-(2,3-dimethoxyphenyl)-1-(thiophene-2-carbonyl)pyrrolidine-3-carboxamide
CID 93152235
N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-4-methoxy-3-nitrobenzamide
CID 55800772
N-benzyl-1-(thiophene-2-carbonyl)azetidine-3-carboxamide
CID 90511042

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(4-fluorophenyl)methylcarbamoyl]-2-(4-methoxy-3-nitrophenyl)-4-phenyl-1-(thiophene-2-carbonyl)pyrrolidine-3-carboxylate?
The IUPAC name of methyl 5-[(4-fluorophenyl)methylcarbamoyl]-2-(4-methoxy-3-nitrophenyl)-4-phenyl-1-(thiophene-2-carbonyl)pyrrolidine-3-carboxylate (CID 23828773) is methyl 5-[(4-fluorophenyl)methylcarbamoyl]-2-(4-methoxy-3-nitrophenyl)-4-phenyl-1-(thiophene-2-carbonyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 5-[(4-fluorophenyl)methylcarbamoyl]-2-(4-methoxy-3-nitrophenyl)-4-phenyl-1-(thiophene-2-carbonyl)pyrrolidine-3-carboxylate?
The canonical SMILES for methyl 5-[(4-fluorophenyl)methylcarbamoyl]-2-(4-methoxy-3-nitrophenyl)-4-phenyl-1-(thiophene-2-carbonyl)pyrrolidine-3-carboxylate is COC(=O)C1C(c2ccccc2)C(C(=O)NCc2ccc(F)cc2)N(C(=O)c2cccs2)C1c1ccc(OC)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 5-[(4-fluorophenyl)methylcarbamoyl]-2-(4-methoxy-3-nitrophenyl)-4-phenyl-1-(thiophene-2-carbonyl)pyrrolidine-3-carboxylate?
The InChIKey is QYBUXRLZPHGSIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28FN3O7S/c1-42-24-15-12-21(17-23(24)36(40)41)28-27(32(39)43-2)26(20-7-4-3-5-8-20)29(35(28)31(38)25-9-6-16-44-25)30(37)34-18-19-10-13-22(33)14-11-19/h3-17,26-29H,18H2,1-2H3,(H,34,37).
What are the key properties of methyl 5-[(4-fluorophenyl)methylcarbamoyl]-2-(4-methoxy-3-nitrophenyl)-4-phenyl-1-(thiophene-2-carbonyl)pyrrolidine-3-carboxylate?
methyl 5-[(4-fluorophenyl)methylcarbamoyl]-2-(4-methoxy-3-nitrophenyl)-4-phenyl-1-(thiophene-2-carbonyl)pyrrolidine-3-carboxylate has a molecular weight of 617.66 g/mol, XLogP of 5.26, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(4-fluorophenyl)methylcarbamoyl]-2-(4-methoxy-3-nitrophenyl)-4-phenyl-1-(thiophene-2-carbonyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 23828773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).