1-[(3R)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]-3-[2-(4-phenylpiperazin-1-ium-1-yl)ethyl]urea

C23H29FN5O2+ — CID 7162503

IUPAC1-[(3R)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]-3-[2-(4-phenylpiperazin-1-ium-1-yl)ethyl]urea
SMILESO=C(NCC[NH+]1CCN(c2ccccc2)CC1)N[C@@H]1CC(=O)N(c2cccc(F)c2)C1
InChIInChI=1S/C23H28FN5O2/c24-18-5-4-8-21(15-18)29-17-19(16-22(29)30)26-23(31)25-9-10-27-11-13-28(14-12-27)20-6-2-1-3-7-20/h1-8,15,19H,9-14,16-17H2,(H2,25,26,31)/p+1/t19-/m1/s1
InChIKeyKCRXIFHSDNUPKQ-LJQANCHMSA-O
MW426.52 g/mol
LogP0.64
Rot. Bonds6

About 1-[(3R)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]-3-[2-(4-phenylpiperazin-1-ium-1-yl)ethyl]urea

1-[(3R)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]-3-[2-(4-phenylpiperazin-1-ium-1-yl)ethyl]urea (PubChem CID 7162503) has the molecular formula C23H29FN5O2+ and a molecular weight of 426.52 g/mol. Its IUPAC name is 1-[(3R)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]-3-[2-(4-phenylpiperazin-1-ium-1-yl)ethyl]urea.

Molecular Properties

Compound Name1-[(3R)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]-3-[2-(4-phenylpiperazin-1-ium-1-yl)ethyl]urea
PubChem CID7162503
Molecular FormulaC23H29FN5O2+
Molecular Weight426.52 g/mol
Exact Mass426.23
IUPAC Name1-[(3R)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]-3-[2-(4-phenylpiperazin-1-ium-1-yl)ethyl]urea
SMILESO=C(NCC[NH+]1CCN(c2ccccc2)CC1)N[C@@H]1CC(=O)N(c2cccc(F)c2)C1
InChIInChI=1S/C23H28FN5O2/c24-18-5-4-8-21(15-18)29-17-19(16-22(29)30)26-23(31)25-9-10-27-11-13-28(14-12-27)20-6-2-1-3-7-20/h1-8,15,19H,9-14,16-17H2,(H2,25,26,31)/p+1/t19-/m1/s1
InChIKeyKCRXIFHSDNUPKQ-LJQANCHMSA-O
XLogP0.64
TPSA69.12 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-benzyl-3-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]urea
CID 7547224
N-[2-[[1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]ethyl]acetamide
CID 18564403
1-ethyl-3-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]urea
CID 7546969
1-[3-(azepan-1-yl)propyl]-3-[(3R)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]urea
CID 7547599
N-[1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]-2-phenylacetamide
CID 43971138
1-[(3S)-5-oxo-1-phenylpyrrolidin-3-yl]-3-(3-piperidin-1-ium-1-ylpropyl)urea
CID 7513555
1-[(2-chlorophenyl)methyl]-3-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]urea
CID 7215500
1-cyclopentyl-3-[1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]urea
CID 43970168
2-chloro-N-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]acetamide
CID 7563337
1-[1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]-3-(pyridin-2-ylmethyl)urea
CID 16819860
N-[(3R)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]-2,2-diphenylacetamide
CID 7255404
1-[(2R)-butan-2-yl]-3-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]urea
CID 7546996

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]-3-[2-(4-phenylpiperazin-1-ium-1-yl)ethyl]urea?
The IUPAC name of 1-[(3R)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]-3-[2-(4-phenylpiperazin-1-ium-1-yl)ethyl]urea (CID 7162503) is 1-[(3R)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]-3-[2-(4-phenylpiperazin-1-ium-1-yl)ethyl]urea.
What is the SMILES notation for 1-[(3R)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]-3-[2-(4-phenylpiperazin-1-ium-1-yl)ethyl]urea?
The canonical SMILES for 1-[(3R)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]-3-[2-(4-phenylpiperazin-1-ium-1-yl)ethyl]urea is O=C(NCC[NH+]1CCN(c2ccccc2)CC1)N[C@@H]1CC(=O)N(c2cccc(F)c2)C1.
What is the InChIKey of 1-[(3R)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]-3-[2-(4-phenylpiperazin-1-ium-1-yl)ethyl]urea?
The InChIKey is KCRXIFHSDNUPKQ-LJQANCHMSA-O. The full InChI is InChI=1S/C23H28FN5O2/c24-18-5-4-8-21(15-18)29-17-19(16-22(29)30)26-23(31)25-9-10-27-11-13-28(14-12-27)20-6-2-1-3-7-20/h1-8,15,19H,9-14,16-17H2,(H2,25,26,31)/p+1/t19-/m1/s1.
What are the key properties of 1-[(3R)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]-3-[2-(4-phenylpiperazin-1-ium-1-yl)ethyl]urea?
1-[(3R)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]-3-[2-(4-phenylpiperazin-1-ium-1-yl)ethyl]urea has a molecular weight of 426.52 g/mol, XLogP of 0.64, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]-3-[2-(4-phenylpiperazin-1-ium-1-yl)ethyl]urea is sourced from PubChem (CID 7162503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).