N-[(3S,4R)-1-benzyl-4-(3-fluorophenyl)pyrrolidin-3-yl]-1-methyl-2-oxoimidazolidine-4-carboxamide

C22H25FN4O2 — CID 136583997

IUPACN-[(3S,4R)-1-benzyl-4-(3-fluorophenyl)pyrrolidin-3-yl]-1-methyl-2-oxoimidazolidine-4-carboxamide
SMILESCN1CC(C(=O)N[C@@H]2CN(Cc3ccccc3)C[C@H]2c2cccc(F)c2)NC1=O
InChIInChI=1S/C22H25FN4O2/c1-26-13-20(25-22(26)29)21(28)24-19-14-27(11-15-6-3-2-4-7-15)12-18(19)16-8-5-9-17(23)10-16/h2-10,18-20H,11-14H2,1H3,(H,24,28)(H,25,29)/t18-,19+,20?/m0/s1
InChIKeyDAGKSZVNGPDDHT-ABZYKWASSA-N
MW396.47 g/mol
LogP1.93
Rot. Bonds5

About N-[(3S,4R)-1-benzyl-4-(3-fluorophenyl)pyrrolidin-3-yl]-1-methyl-2-oxoimidazolidine-4-carboxamide

N-[(3S,4R)-1-benzyl-4-(3-fluorophenyl)pyrrolidin-3-yl]-1-methyl-2-oxoimidazolidine-4-carboxamide (PubChem CID 136583997) has the molecular formula C22H25FN4O2 and a molecular weight of 396.47 g/mol. Its IUPAC name is N-[(3S,4R)-1-benzyl-4-(3-fluorophenyl)pyrrolidin-3-yl]-1-methyl-2-oxoimidazolidine-4-carboxamide.

Molecular Properties

Compound NameN-[(3S,4R)-1-benzyl-4-(3-fluorophenyl)pyrrolidin-3-yl]-1-methyl-2-oxoimidazolidine-4-carboxamide
PubChem CID136583997
Molecular FormulaC22H25FN4O2
Molecular Weight396.47 g/mol
Exact Mass396.20
IUPAC NameN-[(3S,4R)-1-benzyl-4-(3-fluorophenyl)pyrrolidin-3-yl]-1-methyl-2-oxoimidazolidine-4-carboxamide
SMILESCN1CC(C(=O)N[C@@H]2CN(Cc3ccccc3)C[C@H]2c2cccc(F)c2)NC1=O
InChIInChI=1S/C22H25FN4O2/c1-26-13-20(25-22(26)29)21(28)24-19-14-27(11-15-6-3-2-4-7-15)12-18(19)16-8-5-9-17(23)10-16/h2-10,18-20H,11-14H2,1H3,(H,24,28)(H,25,29)/t18-,19+,20?/m0/s1
InChIKeyDAGKSZVNGPDDHT-ABZYKWASSA-N
XLogP1.93
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[(3S,4S)-1-benzyl-4-(3-fluorophenyl)pyrrolidin-3-yl]carbamate
CID 125181078
1,3-bis[(3R,4S)-1-benzyl-4-phenylpyrrolidin-3-yl]urea
CID 102127410
2-[3-[[(3S,4R)-1-benzyl-4-(3-fluorophenyl)pyrrolidin-3-yl]carbamoylamino]pyrazol-1-yl]-N,N-dimethylacetamide
CID 146148566
[(3S,4R)-1-benzyl-4-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]carbamic acid
CID 151276390
[(3R,4S)-1-benzyl-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]carbamic acid
CID 146401949
N-[(3S,4R)-4-(3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]acetamide
CID 126731076
N-[(3S,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]-2-chloropropanamide
CID 146098682
[(3S,4R)-1-benzyl-4-(2,4-difluoro-5-methylphenyl)pyrrolidin-3-yl]carbamic acid
CID 154371099
tert-butyl N-[(3S,4R)-1-benzyl-4-(3,4-difluorophenyl)pyrrolidin-3-yl]carbamate
CID 58312613
tert-butyl N-[(3R,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]carbamate
CID 124748766
N-[(3S,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]-1,4-dioxane-2-carboxamide
CID 119038044
(3S,4R)-1-benzyl-N-methyl-4-phenylpyrrolidin-3-amine
CID 59840122

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-1-benzyl-4-(3-fluorophenyl)pyrrolidin-3-yl]-1-methyl-2-oxoimidazolidine-4-carboxamide?
The IUPAC name of N-[(3S,4R)-1-benzyl-4-(3-fluorophenyl)pyrrolidin-3-yl]-1-methyl-2-oxoimidazolidine-4-carboxamide (CID 136583997) is N-[(3S,4R)-1-benzyl-4-(3-fluorophenyl)pyrrolidin-3-yl]-1-methyl-2-oxoimidazolidine-4-carboxamide.
What is the SMILES notation for N-[(3S,4R)-1-benzyl-4-(3-fluorophenyl)pyrrolidin-3-yl]-1-methyl-2-oxoimidazolidine-4-carboxamide?
The canonical SMILES for N-[(3S,4R)-1-benzyl-4-(3-fluorophenyl)pyrrolidin-3-yl]-1-methyl-2-oxoimidazolidine-4-carboxamide is CN1CC(C(=O)N[C@@H]2CN(Cc3ccccc3)C[C@H]2c2cccc(F)c2)NC1=O.
What is the InChIKey of N-[(3S,4R)-1-benzyl-4-(3-fluorophenyl)pyrrolidin-3-yl]-1-methyl-2-oxoimidazolidine-4-carboxamide?
The InChIKey is DAGKSZVNGPDDHT-ABZYKWASSA-N. The full InChI is InChI=1S/C22H25FN4O2/c1-26-13-20(25-22(26)29)21(28)24-19-14-27(11-15-6-3-2-4-7-15)12-18(19)16-8-5-9-17(23)10-16/h2-10,18-20H,11-14H2,1H3,(H,24,28)(H,25,29)/t18-,19+,20?/m0/s1.
What are the key properties of N-[(3S,4R)-1-benzyl-4-(3-fluorophenyl)pyrrolidin-3-yl]-1-methyl-2-oxoimidazolidine-4-carboxamide?
N-[(3S,4R)-1-benzyl-4-(3-fluorophenyl)pyrrolidin-3-yl]-1-methyl-2-oxoimidazolidine-4-carboxamide has a molecular weight of 396.47 g/mol, XLogP of 1.93, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-1-benzyl-4-(3-fluorophenyl)pyrrolidin-3-yl]-1-methyl-2-oxoimidazolidine-4-carboxamide is sourced from PubChem (CID 136583997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).