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

C21H22FN5O4 — CID 41106608

IUPACN-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]-4-(4-nitrophenyl)piperazine-1-carboxamide
SMILESO=C(N[C@H]1CC(=O)N(c2cccc(F)c2)C1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C21H22FN5O4/c22-15-2-1-3-19(12-15)26-14-16(13-20(26)28)23-21(29)25-10-8-24(9-11-25)17-4-6-18(7-5-17)27(30)31/h1-7,12,16H,8-11,13-14H2,(H,23,29)/t16-/m0/s1
InChIKeyLXFFZBVWZJKQHE-INIZCTEOSA-N
MW427.44 g/mol
LogP2.37
Rot. Bonds4

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

N-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]-4-(4-nitrophenyl)piperazine-1-carboxamide (PubChem CID 41106608) has the molecular formula C21H22FN5O4 and a molecular weight of 427.44 g/mol. Its IUPAC name is N-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]-4-(4-nitrophenyl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]-4-(4-nitrophenyl)piperazine-1-carboxamide
PubChem CID41106608
Molecular FormulaC21H22FN5O4
Molecular Weight427.44 g/mol
Exact Mass427.17
IUPAC NameN-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]-4-(4-nitrophenyl)piperazine-1-carboxamide
SMILESO=C(N[C@H]1CC(=O)N(c2cccc(F)c2)C1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C21H22FN5O4/c22-15-2-1-3-19(12-15)26-14-16(13-20(26)28)23-21(29)25-10-8-24(9-11-25)17-4-6-18(7-5-17)27(30)31/h1-7,12,16H,8-11,13-14H2,(H,23,29)/t16-/m0/s1
InChIKeyLXFFZBVWZJKQHE-INIZCTEOSA-N
XLogP2.37
TPSA99.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.44
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(3R)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-4-(4-nitrophenyl)piperazine-1-carboxamide
CID 41106579
4-(4-acetylphenyl)-N-[1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]piperazine-1-carboxamide
CID 43970230
N-[(3R)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]pyrrolidine-1-carboxamide
CID 7546804
4-(2-fluorophenyl)-N-[(3R)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]piperazine-1-carboxamide
CID 7162501
(Z)-N-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]-3-(4-nitrophenyl)prop-2-enamide
CID 7255427
N-[(3R)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]-3-nitrobenzamide
CID 7255372
(3S,5R)-N-[(3R)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]-3,5-dimethylpiperidine-1-carboxamide
CID 7546893
ethyl 4-[[(3R)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]carbamoyl]piperazine-1-carboxylate
CID 7546926
4-benzyl-N-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]piperazine-1-carboxamide
CID 7546934
N-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-4-phenylpiperazine-1-carboxamide
CID 43969541
methyl 1-[[1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]carbamoyl]piperidine-4-carboxylate
CID 43970125
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-4-phenylpiperazine-1-carboxamide
CID 16819946

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]-4-(4-nitrophenyl)piperazine-1-carboxamide?
The IUPAC name of N-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]-4-(4-nitrophenyl)piperazine-1-carboxamide (CID 41106608) is N-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]-4-(4-nitrophenyl)piperazine-1-carboxamide.
What is the SMILES notation for N-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]-4-(4-nitrophenyl)piperazine-1-carboxamide?
The canonical SMILES for N-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]-4-(4-nitrophenyl)piperazine-1-carboxamide is O=C(N[C@H]1CC(=O)N(c2cccc(F)c2)C1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of N-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]-4-(4-nitrophenyl)piperazine-1-carboxamide?
The InChIKey is LXFFZBVWZJKQHE-INIZCTEOSA-N. The full InChI is InChI=1S/C21H22FN5O4/c22-15-2-1-3-19(12-15)26-14-16(13-20(26)28)23-21(29)25-10-8-24(9-11-25)17-4-6-18(7-5-17)27(30)31/h1-7,12,16H,8-11,13-14H2,(H,23,29)/t16-/m0/s1.
What are the key properties of N-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]-4-(4-nitrophenyl)piperazine-1-carboxamide?
N-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]-4-(4-nitrophenyl)piperazine-1-carboxamide has a molecular weight of 427.44 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]-4-(4-nitrophenyl)piperazine-1-carboxamide is sourced from PubChem (CID 41106608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).