1-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]-3-[(2S)-1,1,1-trifluoro-3-phenylpropan-2-yl]urea

C15H18F3N3O2 — CID 97231599

IUPAC1-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]-3-[(2S)-1,1,1-trifluoro-3-phenylpropan-2-yl]urea
SMILESCN1CC[C@H](NC(=O)N[C@@H](Cc2ccccc2)C(F)(F)F)C1=O
InChIInChI=1S/C15H18F3N3O2/c1-21-8-7-11(13(21)22)19-14(23)20-12(15(16,17)18)9-10-5-3-2-4-6-10/h2-6,11-12H,7-9H2,1H3,(H2,19,20,23)/t11-,12-/m0/s1
InChIKeyRVBSXHJOILXPJX-RYUDHWBXSA-N
MW329.32 g/mol
LogP1.69
Rot. Bonds4

About 1-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]-3-[(2S)-1,1,1-trifluoro-3-phenylpropan-2-yl]urea

1-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]-3-[(2S)-1,1,1-trifluoro-3-phenylpropan-2-yl]urea (PubChem CID 97231599) has the molecular formula C15H18F3N3O2 and a molecular weight of 329.32 g/mol. Its IUPAC name is 1-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]-3-[(2S)-1,1,1-trifluoro-3-phenylpropan-2-yl]urea.

Molecular Properties

Compound Name1-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]-3-[(2S)-1,1,1-trifluoro-3-phenylpropan-2-yl]urea
PubChem CID97231599
Molecular FormulaC15H18F3N3O2
Molecular Weight329.32 g/mol
Exact Mass329.14
IUPAC Name1-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]-3-[(2S)-1,1,1-trifluoro-3-phenylpropan-2-yl]urea
SMILESCN1CC[C@H](NC(=O)N[C@@H](Cc2ccccc2)C(F)(F)F)C1=O
InChIInChI=1S/C15H18F3N3O2/c1-21-8-7-11(13(21)22)19-14(23)20-12(15(16,17)18)9-10-5-3-2-4-6-10/h2-6,11-12H,7-9H2,1H3,(H2,19,20,23)/t11-,12-/m0/s1
InChIKeyRVBSXHJOILXPJX-RYUDHWBXSA-N
XLogP1.69
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.32
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]-3-[(2S)-1,1,1-trifluoro-3-phenylpropan-2-yl]urea?
The IUPAC name of 1-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]-3-[(2S)-1,1,1-trifluoro-3-phenylpropan-2-yl]urea (CID 97231599) is 1-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]-3-[(2S)-1,1,1-trifluoro-3-phenylpropan-2-yl]urea.
What is the SMILES notation for 1-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]-3-[(2S)-1,1,1-trifluoro-3-phenylpropan-2-yl]urea?
The canonical SMILES for 1-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]-3-[(2S)-1,1,1-trifluoro-3-phenylpropan-2-yl]urea is CN1CC[C@H](NC(=O)N[C@@H](Cc2ccccc2)C(F)(F)F)C1=O.
What is the InChIKey of 1-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]-3-[(2S)-1,1,1-trifluoro-3-phenylpropan-2-yl]urea?
The InChIKey is RVBSXHJOILXPJX-RYUDHWBXSA-N. The full InChI is InChI=1S/C15H18F3N3O2/c1-21-8-7-11(13(21)22)19-14(23)20-12(15(16,17)18)9-10-5-3-2-4-6-10/h2-6,11-12H,7-9H2,1H3,(H2,19,20,23)/t11-,12-/m0/s1.
What are the key properties of 1-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]-3-[(2S)-1,1,1-trifluoro-3-phenylpropan-2-yl]urea?
1-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]-3-[(2S)-1,1,1-trifluoro-3-phenylpropan-2-yl]urea has a molecular weight of 329.32 g/mol, XLogP of 1.69, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]-3-[(2S)-1,1,1-trifluoro-3-phenylpropan-2-yl]urea is sourced from PubChem (CID 97231599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).