1-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]-3-[2-(trifluoromethoxy)phenyl]urea

C13H14F3N3O3 — CID 124606992

IUPAC1-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]-3-[2-(trifluoromethoxy)phenyl]urea
SMILESCN1CC[C@H](NC(=O)Nc2ccccc2OC(F)(F)F)C1=O
InChIInChI=1S/C13H14F3N3O3/c1-19-7-6-9(11(19)20)18-12(21)17-8-4-2-3-5-10(8)22-13(14,15)16/h2-5,9H,6-7H2,1H3,(H2,17,18,21)/t9-/m0/s1
InChIKeyXPUHEHFQCFCFPM-VIFPVBQESA-N
MW317.27 g/mol
LogP1.94
Rot. Bonds3

About 1-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]-3-[2-(trifluoromethoxy)phenyl]urea

1-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]-3-[2-(trifluoromethoxy)phenyl]urea (PubChem CID 124606992) has the molecular formula C13H14F3N3O3 and a molecular weight of 317.27 g/mol. Its IUPAC name is 1-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]-3-[2-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]-3-[2-(trifluoromethoxy)phenyl]urea
PubChem CID124606992
Molecular FormulaC13H14F3N3O3
Molecular Weight317.27 g/mol
Exact Mass317.10
IUPAC Name1-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]-3-[2-(trifluoromethoxy)phenyl]urea
SMILESCN1CC[C@H](NC(=O)Nc2ccccc2OC(F)(F)F)C1=O
InChIInChI=1S/C13H14F3N3O3/c1-19-7-6-9(11(19)20)18-12(21)17-8-4-2-3-5-10(8)22-13(14,15)16/h2-5,9H,6-7H2,1H3,(H2,17,18,21)/t9-/m0/s1
InChIKeyXPUHEHFQCFCFPM-VIFPVBQESA-N
XLogP1.94
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.27
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoylamino]benzoic acid
CID 106258149
1-[2-(1-methylpyrrolidin-2-yl)ethyl]-3-[2-(trifluoromethoxy)phenyl]urea
CID 72857196
1-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-[2-(trifluoromethoxy)phenyl]urea
CID 75176500
2-(2-methoxyanilino)-N-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]benzamide
CID 124625314
4-chloro-2-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoylamino]benzoic acid
CID 106258228
1-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]-3-[(2S)-1,1,1-trifluoro-3-phenylpropan-2-yl]urea
CID 97231599
3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[2-(trifluoromethoxy)phenyl]propanamide
CID 17415232
N-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]acetamide
CID 95932398
1-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]thiourea
CID 113219617
N-[2-(trifluoromethoxy)phenyl]pyrrolidine-1-carboxamide
CID 47201193
1-[3-(aminomethyl)phenyl]-3-(1-methyl-2-oxopyrrolidin-3-yl)urea
CID 106257725
2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[2-(trifluoromethoxy)phenyl]acetamide
CID 46644276

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]-3-[2-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]-3-[2-(trifluoromethoxy)phenyl]urea (CID 124606992) is 1-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]-3-[2-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]-3-[2-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]-3-[2-(trifluoromethoxy)phenyl]urea is CN1CC[C@H](NC(=O)Nc2ccccc2OC(F)(F)F)C1=O.
What is the InChIKey of 1-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]-3-[2-(trifluoromethoxy)phenyl]urea?
The InChIKey is XPUHEHFQCFCFPM-VIFPVBQESA-N. The full InChI is InChI=1S/C13H14F3N3O3/c1-19-7-6-9(11(19)20)18-12(21)17-8-4-2-3-5-10(8)22-13(14,15)16/h2-5,9H,6-7H2,1H3,(H2,17,18,21)/t9-/m0/s1.
What are the key properties of 1-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]-3-[2-(trifluoromethoxy)phenyl]urea?
1-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]-3-[2-(trifluoromethoxy)phenyl]urea has a molecular weight of 317.27 g/mol, XLogP of 1.94, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]-3-[2-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 124606992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).