methyl 5-[(4-fluorophenyl)methylcarbamoyl]-2-(4-methoxyphenyl)-4-phenyl-1-(pyridine-3-carbonyl)pyrrolidine-3-carboxylate

C33H30FN3O5 — CID 23909438

IUPACmethyl 5-[(4-fluorophenyl)methylcarbamoyl]-2-(4-methoxyphenyl)-4-phenyl-1-(pyridine-3-carbonyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)C1C(c2ccccc2)C(C(=O)NCc2ccc(F)cc2)N(C(=O)c2cccnc2)C1c1ccc(OC)cc1
InChIInChI=1S/C33H30FN3O5/c1-41-26-16-12-23(13-17-26)29-28(33(40)42-2)27(22-7-4-3-5-8-22)30(37(29)32(39)24-9-6-18-35-20-24)31(38)36-19-21-10-14-25(34)15-11-21/h3-18,20,27-30H,19H2,1-2H3,(H,36,38)
InChIKeyIDMXEVMAZCWCFA-UHFFFAOYSA-N
MW567.62 g/mol
LogP4.68
Rot. Bonds8

About methyl 5-[(4-fluorophenyl)methylcarbamoyl]-2-(4-methoxyphenyl)-4-phenyl-1-(pyridine-3-carbonyl)pyrrolidine-3-carboxylate

methyl 5-[(4-fluorophenyl)methylcarbamoyl]-2-(4-methoxyphenyl)-4-phenyl-1-(pyridine-3-carbonyl)pyrrolidine-3-carboxylate (PubChem CID 23909438) has the molecular formula C33H30FN3O5 and a molecular weight of 567.62 g/mol. Its IUPAC name is methyl 5-[(4-fluorophenyl)methylcarbamoyl]-2-(4-methoxyphenyl)-4-phenyl-1-(pyridine-3-carbonyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(4-fluorophenyl)methylcarbamoyl]-2-(4-methoxyphenyl)-4-phenyl-1-(pyridine-3-carbonyl)pyrrolidine-3-carboxylate
PubChem CID23909438
Molecular FormulaC33H30FN3O5
Molecular Weight567.62 g/mol
Exact Mass567.22
IUPAC Namemethyl 5-[(4-fluorophenyl)methylcarbamoyl]-2-(4-methoxyphenyl)-4-phenyl-1-(pyridine-3-carbonyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)C1C(c2ccccc2)C(C(=O)NCc2ccc(F)cc2)N(C(=O)c2cccnc2)C1c1ccc(OC)cc1
InChIInChI=1S/C33H30FN3O5/c1-41-26-16-12-23(13-17-26)29-28(33(40)42-2)27(22-7-4-3-5-8-22)30(37(29)32(39)24-9-6-18-35-20-24)31(38)36-19-21-10-14-25(34)15-11-21/h3-18,20,27-30H,19H2,1-2H3,(H,36,38)
InChIKeyIDMXEVMAZCWCFA-UHFFFAOYSA-N
XLogP4.68
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.62
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 5-[(4-fluorophenyl)methylcarbamoyl]-2-(4-methoxyphenyl)-4-phenyl-1-(pyridine-3-carbonyl)pyrrolidine-3-carboxylate with MolForge

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Related Compounds

methyl 2-(4-chlorophenyl)-1-(4-fluorobenzoyl)-5-[(4-methylphenyl)methylcarbamoyl]-4-phenylpyrrolidine-3-carboxylate
CID 23877803
methyl 1-(4-fluorobenzoyl)-2,4-diphenyl-5-(prop-2-enylcarbamoyl)pyrrolidine-3-carboxylate
CID 23932543
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-[(4-fluorophenyl)methylcarbamoyl]-4-(4-methoxybenzoyl)-5-(4-methoxy-3-nitrophenyl)-3-phenylpyrrolidine-1-carboxylate
CID 23798574
ethyl 5-[(4-fluorophenyl)methylcarbamoyl]-1-(pyridine-3-carbonyl)-2-thiophen-2-ylpyrrolidine-3-carboxylate
CID 23739606
ethyl 1-(3-bromobenzoyl)-5-[(4-fluorophenyl)methylcarbamoyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate
CID 23740922
(3S,4S)-1-benzoyl-N-[(4-fluorophenyl)methyl]-4-(4-methoxyphenyl)pyrrolidine-3-carboxamide
CID 93148791
3-[(4-fluorophenyl)methyl]-5-[4-[(4-methoxybenzoyl)amino]phenyl]-2-oxo-N-(pyridin-3-ylmethyl)-1,3-oxazolidine-4-carboxamide
CID 42840620
methyl 2,4-diphenyl-1-(2-phenylacetyl)-5-(propylcarbamoyl)pyrrolidine-3-carboxylate
CID 23905057
(2S,3R,4S)-N-benzyl-3,4-dihydroxy-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxamide
CID 11244740
(3R,4R)-N-[(4-fluorophenyl)methyl]-1-(4-methoxybenzoyl)-4-phenylpyrrolidine-3-carboxamide
CID 93148499

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(4-fluorophenyl)methylcarbamoyl]-2-(4-methoxyphenyl)-4-phenyl-1-(pyridine-3-carbonyl)pyrrolidine-3-carboxylate?
The IUPAC name of methyl 5-[(4-fluorophenyl)methylcarbamoyl]-2-(4-methoxyphenyl)-4-phenyl-1-(pyridine-3-carbonyl)pyrrolidine-3-carboxylate (CID 23909438) is methyl 5-[(4-fluorophenyl)methylcarbamoyl]-2-(4-methoxyphenyl)-4-phenyl-1-(pyridine-3-carbonyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 5-[(4-fluorophenyl)methylcarbamoyl]-2-(4-methoxyphenyl)-4-phenyl-1-(pyridine-3-carbonyl)pyrrolidine-3-carboxylate?
The canonical SMILES for methyl 5-[(4-fluorophenyl)methylcarbamoyl]-2-(4-methoxyphenyl)-4-phenyl-1-(pyridine-3-carbonyl)pyrrolidine-3-carboxylate is COC(=O)C1C(c2ccccc2)C(C(=O)NCc2ccc(F)cc2)N(C(=O)c2cccnc2)C1c1ccc(OC)cc1.
What is the InChIKey of methyl 5-[(4-fluorophenyl)methylcarbamoyl]-2-(4-methoxyphenyl)-4-phenyl-1-(pyridine-3-carbonyl)pyrrolidine-3-carboxylate?
The InChIKey is IDMXEVMAZCWCFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30FN3O5/c1-41-26-16-12-23(13-17-26)29-28(33(40)42-2)27(22-7-4-3-5-8-22)30(37(29)32(39)24-9-6-18-35-20-24)31(38)36-19-21-10-14-25(34)15-11-21/h3-18,20,27-30H,19H2,1-2H3,(H,36,38).
What are the key properties of methyl 5-[(4-fluorophenyl)methylcarbamoyl]-2-(4-methoxyphenyl)-4-phenyl-1-(pyridine-3-carbonyl)pyrrolidine-3-carboxylate?
methyl 5-[(4-fluorophenyl)methylcarbamoyl]-2-(4-methoxyphenyl)-4-phenyl-1-(pyridine-3-carbonyl)pyrrolidine-3-carboxylate has a molecular weight of 567.62 g/mol, XLogP of 4.68, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(4-fluorophenyl)methylcarbamoyl]-2-(4-methoxyphenyl)-4-phenyl-1-(pyridine-3-carbonyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 23909438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).