4-benzyl-N-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]piperazine-1-carboxamide

C22H25FN4O2 — CID 7546934

IUPAC4-benzyl-N-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]piperazine-1-carboxamide
SMILESO=C(N[C@H]1CC(=O)N(c2cccc(F)c2)C1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H25FN4O2/c23-18-7-4-8-20(13-18)27-16-19(14-21(27)28)24-22(29)26-11-9-25(10-12-26)15-17-5-2-1-3-6-17/h1-8,13,19H,9-12,14-16H2,(H,24,29)/t19-/m0/s1
InChIKeyBVXALZWNUIVZIW-IBGZPJMESA-N
MW396.47 g/mol
LogP2.46
Rot. Bonds4

About 4-benzyl-N-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]piperazine-1-carboxamide

4-benzyl-N-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]piperazine-1-carboxamide (PubChem CID 7546934) has the molecular formula C22H25FN4O2 and a molecular weight of 396.47 g/mol. Its IUPAC name is 4-benzyl-N-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-benzyl-N-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]piperazine-1-carboxamide
PubChem CID7546934
Molecular FormulaC22H25FN4O2
Molecular Weight396.47 g/mol
Exact Mass396.20
IUPAC Name4-benzyl-N-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]piperazine-1-carboxamide
SMILESO=C(N[C@H]1CC(=O)N(c2cccc(F)c2)C1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H25FN4O2/c23-18-7-4-8-20(13-18)27-16-19(14-21(27)28)24-22(29)26-11-9-25(10-12-26)15-17-5-2-1-3-6-17/h1-8,13,19H,9-12,14-16H2,(H,24,29)/t19-/m0/s1
InChIKeyBVXALZWNUIVZIW-IBGZPJMESA-N
XLogP2.46
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-benzyl-N-[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]piperazine-1-carboxamide
CID 7547868
N-[(3R)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]pyrrolidine-1-carboxamide
CID 7546804
4-benzyl-N-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]piperazine-1-carboxamide
CID 30508800
4-benzyl-N-[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]piperazine-1-carboxamide
CID 30508803
N-[1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]-2-phenylacetamide
CID 43971138
4-(2-fluorophenyl)-N-[(3R)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]piperazine-1-carboxamide
CID 7162501
ethyl 4-[[(3R)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]carbamoyl]piperazine-1-carboxylate
CID 7546926
(3S,5R)-N-[(3R)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]-3,5-dimethylpiperidine-1-carboxamide
CID 7546893
methyl 1-[[1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]carbamoyl]piperidine-4-carboxylate
CID 43970125
4-benzyl-N-(1-benzyl-5-oxopyrrolidin-3-yl)piperazine-1-carboxamide
CID 108876487
1-benzyl-3-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]urea
CID 7547224
4-(4-acetylphenyl)-N-[1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]piperazine-1-carboxamide
CID 43970230

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-N-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]piperazine-1-carboxamide?
The IUPAC name of 4-benzyl-N-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]piperazine-1-carboxamide (CID 7546934) is 4-benzyl-N-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]piperazine-1-carboxamide.
What is the SMILES notation for 4-benzyl-N-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]piperazine-1-carboxamide?
The canonical SMILES for 4-benzyl-N-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]piperazine-1-carboxamide is O=C(N[C@H]1CC(=O)N(c2cccc(F)c2)C1)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 4-benzyl-N-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]piperazine-1-carboxamide?
The InChIKey is BVXALZWNUIVZIW-IBGZPJMESA-N. The full InChI is InChI=1S/C22H25FN4O2/c23-18-7-4-8-20(13-18)27-16-19(14-21(27)28)24-22(29)26-11-9-25(10-12-26)15-17-5-2-1-3-6-17/h1-8,13,19H,9-12,14-16H2,(H,24,29)/t19-/m0/s1.
What are the key properties of 4-benzyl-N-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]piperazine-1-carboxamide?
4-benzyl-N-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]piperazine-1-carboxamide has a molecular weight of 396.47 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-N-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]piperazine-1-carboxamide is sourced from PubChem (CID 7546934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).