1-[(3S)-1-(2-fluorophenyl)-2-oxopyrrolidin-3-yl]-3-(2,2,2-trifluoroethyl)urea

C13H13F4N3O2 — CID 95979904

IUPAC1-[(3S)-1-(2-fluorophenyl)-2-oxopyrrolidin-3-yl]-3-(2,2,2-trifluoroethyl)urea
SMILESO=C(NCC(F)(F)F)N[C@H]1CCN(c2ccccc2F)C1=O
InChIInChI=1S/C13H13F4N3O2/c14-8-3-1-2-4-10(8)20-6-5-9(11(20)21)19-12(22)18-7-13(15,16)17/h1-4,9H,5-7H2,(H2,18,19,22)/t9-/m0/s1
InChIKeyYAQMVURZRUSPND-VIFPVBQESA-N
MW319.26 g/mol
LogP1.79
Rot. Bonds3

About 1-[(3S)-1-(2-fluorophenyl)-2-oxopyrrolidin-3-yl]-3-(2,2,2-trifluoroethyl)urea

1-[(3S)-1-(2-fluorophenyl)-2-oxopyrrolidin-3-yl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 95979904) has the molecular formula C13H13F4N3O2 and a molecular weight of 319.26 g/mol. Its IUPAC name is 1-[(3S)-1-(2-fluorophenyl)-2-oxopyrrolidin-3-yl]-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-[(3S)-1-(2-fluorophenyl)-2-oxopyrrolidin-3-yl]-3-(2,2,2-trifluoroethyl)urea
PubChem CID95979904
Molecular FormulaC13H13F4N3O2
Molecular Weight319.26 g/mol
Exact Mass319.09
IUPAC Name1-[(3S)-1-(2-fluorophenyl)-2-oxopyrrolidin-3-yl]-3-(2,2,2-trifluoroethyl)urea
SMILESO=C(NCC(F)(F)F)N[C@H]1CCN(c2ccccc2F)C1=O
InChIInChI=1S/C13H13F4N3O2/c14-8-3-1-2-4-10(8)20-6-5-9(11(20)21)19-12(22)18-7-13(15,16)17/h1-4,9H,5-7H2,(H2,18,19,22)/t9-/m0/s1
InChIKeyYAQMVURZRUSPND-VIFPVBQESA-N
XLogP1.79
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.26
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-amino-N-[1-(2-fluorophenyl)-2-oxopyrrolidin-3-yl]acetamide
CID 119324605
3-[[1-(2-fluorophenyl)-2-oxopiperidin-3-yl]carbamoylamino]propanoic acid
CID 122008222
1-[(3R)-1-(2-fluorophenyl)-2-oxopyrrolidin-3-yl]-3-pyridin-2-ylurea
CID 95979903
tert-butyl N-[(3S)-1-(2-fluorophenyl)-2-oxopyrrolidin-3-yl]carbamate
CID 95623664
3-[[1-(2-fluorophenyl)-2-oxopyrrolidin-3-yl]amino]-2-methyl-3-oxopropanoic acid
CID 122065578
(2S)-2-amino-N-[1-(2-fluorophenyl)-2-oxopyrrolidin-3-yl]-4-methylpentanamide
CID 119785333
7-amino-N-[1-(2-fluorophenyl)-2-oxopyrrolidin-3-yl]heptanamide;hydrochloride
CID 119785281
1-[1-(2-fluorophenyl)-2-oxopiperidin-3-yl]-3-[(1-methylpyrrol-3-yl)methyl]urea
CID 84591665
(2S,5R)-5-(aminomethyl)-N-[1-(2-fluorophenyl)-2-oxopyrrolidin-3-yl]oxolane-2-carboxamide
CID 120793260
1-benzyl-3-[1-(2-chlorophenyl)-2-oxopyrrolidin-3-yl]urea
CID 154748467
(2S)-N-[(3R)-1-(2-fluorophenyl)-2-oxopyrrolidin-3-yl]-2-methoxy-2-phenylacetamide
CID 96526165
N-[(3R)-1-(2-fluorophenyl)-2-oxopyrrolidin-3-yl]-5-methylpyrazine-2-carboxamide
CID 96526242

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1-(2-fluorophenyl)-2-oxopyrrolidin-3-yl]-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-[(3S)-1-(2-fluorophenyl)-2-oxopyrrolidin-3-yl]-3-(2,2,2-trifluoroethyl)urea (CID 95979904) is 1-[(3S)-1-(2-fluorophenyl)-2-oxopyrrolidin-3-yl]-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-[(3S)-1-(2-fluorophenyl)-2-oxopyrrolidin-3-yl]-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-[(3S)-1-(2-fluorophenyl)-2-oxopyrrolidin-3-yl]-3-(2,2,2-trifluoroethyl)urea is O=C(NCC(F)(F)F)N[C@H]1CCN(c2ccccc2F)C1=O.
What is the InChIKey of 1-[(3S)-1-(2-fluorophenyl)-2-oxopyrrolidin-3-yl]-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is YAQMVURZRUSPND-VIFPVBQESA-N. The full InChI is InChI=1S/C13H13F4N3O2/c14-8-3-1-2-4-10(8)20-6-5-9(11(20)21)19-12(22)18-7-13(15,16)17/h1-4,9H,5-7H2,(H2,18,19,22)/t9-/m0/s1.
What are the key properties of 1-[(3S)-1-(2-fluorophenyl)-2-oxopyrrolidin-3-yl]-3-(2,2,2-trifluoroethyl)urea?
1-[(3S)-1-(2-fluorophenyl)-2-oxopyrrolidin-3-yl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 319.26 g/mol, XLogP of 1.79, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1-(2-fluorophenyl)-2-oxopyrrolidin-3-yl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 95979904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).