5-[4-[(2-fluorophenyl)methoxy]phenyl]-1-methyl-N-propylpyrrolidine-2-carboxamide;propan-2-yl formate

C26H35FN2O4 — CID 143436922

IUPAC5-[4-[(2-fluorophenyl)methoxy]phenyl]-1-methyl-N-propylpyrrolidine-2-carboxamide;propan-2-yl formate
SMILESCC(C)OC=O.CCCNC(=O)C1CCC(c2ccc(OCc3ccccc3F)cc2)N1C
InChIInChI=1S/C22H27FN2O2.C4H8O2/c1-3-14-24-22(26)21-13-12-20(25(21)2)16-8-10-18(11-9-16)27-15-17-6-4-5-7-19(17)23;1-4(2)6-3-5/h4-11,20-21H,3,12-15H2,1-2H3,(H,24,26);3-4H,1-2H3
InChIKeyUIXUZIHZHLKANN-UHFFFAOYSA-N
MW458.57 g/mol
LogP4.63
Rot. Bonds9

About 5-[4-[(2-fluorophenyl)methoxy]phenyl]-1-methyl-N-propylpyrrolidine-2-carboxamide;propan-2-yl formate

5-[4-[(2-fluorophenyl)methoxy]phenyl]-1-methyl-N-propylpyrrolidine-2-carboxamide;propan-2-yl formate (PubChem CID 143436922) has the molecular formula C26H35FN2O4 and a molecular weight of 458.57 g/mol. Its IUPAC name is 5-[4-[(2-fluorophenyl)methoxy]phenyl]-1-methyl-N-propylpyrrolidine-2-carboxamide;propan-2-yl formate.

Molecular Properties

Compound Name5-[4-[(2-fluorophenyl)methoxy]phenyl]-1-methyl-N-propylpyrrolidine-2-carboxamide;propan-2-yl formate
PubChem CID143436922
Molecular FormulaC26H35FN2O4
Molecular Weight458.57 g/mol
Exact Mass458.26
IUPAC Name5-[4-[(2-fluorophenyl)methoxy]phenyl]-1-methyl-N-propylpyrrolidine-2-carboxamide;propan-2-yl formate
SMILESCC(C)OC=O.CCCNC(=O)C1CCC(c2ccc(OCc3ccccc3F)cc2)N1C
InChIInChI=1S/C22H27FN2O2.C4H8O2/c1-3-14-24-22(26)21-13-12-20(25(21)2)16-8-10-18(11-9-16)27-15-17-6-4-5-7-19(17)23;1-4(2)6-3-5/h4-11,20-21H,3,12-15H2,1-2H3,(H,24,26);3-4H,1-2H3
InChIKeyUIXUZIHZHLKANN-UHFFFAOYSA-N
XLogP4.63
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.57
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Safinamide
CID 131682
Priralfinamide
CID 5745207
(2S,5R)-5-(4-((2-Fluorophenyl)methoxy)phenyl)-2-pyrrolidinecarboxamide
CID 16046068
Vixotrigine Hydrochloride
CID 16046067
(2R)-2-[[4-[(3-fluorophenyl)methoxy]phenyl]methylamino]propanamide
CID 5487407
(2S)-2-[4-({[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]formamido}methyl)phenoxy]-3-methylbutanoic acid
CID 23647134
(2S)-2-[4-({[(2S)-1-[(3R)-3-amino-4-(2,3,4,5,6-pentafluorophenyl)butanoyl]pyrrolidin-2-yl]formamido}methyl)phenoxy]-3-methylbutanoic acid
CID 23647135
(2S)-2-[4-({[(2S)-1-[(3R)-3-amino-4-(5-fluoro-2-methylphenyl)butanoyl]pyrrolidin-2-yl]formamido}methyl)phenoxy]-3-methylbutanoic acid
CID 23647137
1-[(2S)-3-methyl-2-[(4-phenoxybenzoyl)amino]butanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide
CID 44298605
(2S)-2-[4-[[[(2S)-1-[(3R)-3-amino-4-(2,5-difluorophenyl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]phenoxy]-3-methylbutanoic acid;2,2,2-trifluoroacetic acid
CID 44590735
(S)-N-(4-(4,4-dimethylcyclohexyloxy)-2,5-difluorobenzyl)pyrrolidine-2-carboxamide
CID 46884102
(2R)-2-[4-[[[(2S)-1-[3-amino-4-(2,5-difluorophenyl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]phenoxy]-3-methylbutanoic acid;2,2,2-trifluoroacetic acid
CID 49796953

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(2-fluorophenyl)methoxy]phenyl]-1-methyl-N-propylpyrrolidine-2-carboxamide;propan-2-yl formate?
The IUPAC name of 5-[4-[(2-fluorophenyl)methoxy]phenyl]-1-methyl-N-propylpyrrolidine-2-carboxamide;propan-2-yl formate (CID 143436922) is 5-[4-[(2-fluorophenyl)methoxy]phenyl]-1-methyl-N-propylpyrrolidine-2-carboxamide;propan-2-yl formate.
What is the SMILES notation for 5-[4-[(2-fluorophenyl)methoxy]phenyl]-1-methyl-N-propylpyrrolidine-2-carboxamide;propan-2-yl formate?
The canonical SMILES for 5-[4-[(2-fluorophenyl)methoxy]phenyl]-1-methyl-N-propylpyrrolidine-2-carboxamide;propan-2-yl formate is CC(C)OC=O.CCCNC(=O)C1CCC(c2ccc(OCc3ccccc3F)cc2)N1C.
What is the InChIKey of 5-[4-[(2-fluorophenyl)methoxy]phenyl]-1-methyl-N-propylpyrrolidine-2-carboxamide;propan-2-yl formate?
The InChIKey is UIXUZIHZHLKANN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN2O2.C4H8O2/c1-3-14-24-22(26)21-13-12-20(25(21)2)16-8-10-18(11-9-16)27-15-17-6-4-5-7-19(17)23;1-4(2)6-3-5/h4-11,20-21H,3,12-15H2,1-2H3,(H,24,26);3-4H,1-2H3.
What are the key properties of 5-[4-[(2-fluorophenyl)methoxy]phenyl]-1-methyl-N-propylpyrrolidine-2-carboxamide;propan-2-yl formate?
5-[4-[(2-fluorophenyl)methoxy]phenyl]-1-methyl-N-propylpyrrolidine-2-carboxamide;propan-2-yl formate has a molecular weight of 458.57 g/mol, XLogP of 4.63, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(2-fluorophenyl)methoxy]phenyl]-1-methyl-N-propylpyrrolidine-2-carboxamide;propan-2-yl formate is sourced from PubChem (CID 143436922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).