3-[(1S,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-1-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]urea

C17H22F3N3O — CID 100836482

IUPAC3-[(1S,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-1-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]urea
SMILESCN(Cc1ccccc1C(F)(F)F)C(=O)N[C@H]1CCN2CCC[C@@H]12
InChIInChI=1S/C17H22F3N3O/c1-22(11-12-5-2-3-6-13(12)17(18,19)20)16(24)21-14-8-10-23-9-4-7-15(14)23/h2-3,5-6,14-15H,4,7-11H2,1H3,(H,21,24)/t14-,15-/m0/s1
InChIKeyQMLOPPMYHXIREX-GJZGRUSLSA-N
MW341.38 g/mol
LogP3.08
Rot. Bonds3

About 3-[(1S,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-1-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]urea

3-[(1S,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-1-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]urea (PubChem CID 100836482) has the molecular formula C17H22F3N3O and a molecular weight of 341.38 g/mol. Its IUPAC name is 3-[(1S,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-1-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name3-[(1S,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-1-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]urea
PubChem CID100836482
Molecular FormulaC17H22F3N3O
Molecular Weight341.38 g/mol
Exact Mass341.17
IUPAC Name3-[(1S,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-1-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]urea
SMILESCN(Cc1ccccc1C(F)(F)F)C(=O)N[C@H]1CCN2CCC[C@@H]12
InChIInChI=1S/C17H22F3N3O/c1-22(11-12-5-2-3-6-13(12)17(18,19)20)16(24)21-14-8-10-23-9-4-7-15(14)23/h2-3,5-6,14-15H,4,7-11H2,1H3,(H,21,24)/t14-,15-/m0/s1
InChIKeyQMLOPPMYHXIREX-GJZGRUSLSA-N
XLogP3.08
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.38
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-[(1S,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-1-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]urea with MolForge

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Related Compounds

2-[2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylcarbamoyl(methyl)amino]acetic acid
CID 54967756
3-(3-cyclopentylpropyl)-1-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]urea
CID 55575637
3-benzyl-1-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]urea
CID 24664938
N-methyl-2-(1-methylpiperidin-4-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]ethanamine;bis(2,2,2-trifluoroacetic acid)
CID 154891769
(2R)-N-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 124685551
4-N-methyl-1-N-phenyl-4-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-1,4-dicarboxamide
CID 134047330
N-(cyclopentylcarbamoyl)-2-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]acetamide
CID 55543794
3-(1-cyclopropylpiperidin-4-yl)-1-methyl-1-[(2-pyrrolidin-1-ylphenyl)methyl]urea
CID 87003169
3-[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-1-benzyl-1-(2,2-difluoroethyl)urea
CID 97082093
N-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]cyclohex-3-ene-1-carboxamide
CID 134047271
cis-(1S,3R)-3-amino-N-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]cyclopentane-1-carboxamide
CID 77091258
2-[carboxymethyl(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylcarbamoyl)amino]acetic acid
CID 63644972

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-1-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]urea?
The IUPAC name of 3-[(1S,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-1-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]urea (CID 100836482) is 3-[(1S,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-1-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]urea.
What is the SMILES notation for 3-[(1S,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-1-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]urea?
The canonical SMILES for 3-[(1S,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-1-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]urea is CN(Cc1ccccc1C(F)(F)F)C(=O)N[C@H]1CCN2CCC[C@@H]12.
What is the InChIKey of 3-[(1S,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-1-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]urea?
The InChIKey is QMLOPPMYHXIREX-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H22F3N3O/c1-22(11-12-5-2-3-6-13(12)17(18,19)20)16(24)21-14-8-10-23-9-4-7-15(14)23/h2-3,5-6,14-15H,4,7-11H2,1H3,(H,21,24)/t14-,15-/m0/s1.
What are the key properties of 3-[(1S,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-1-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]urea?
3-[(1S,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-1-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]urea has a molecular weight of 341.38 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-1-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]urea is sourced from PubChem (CID 100836482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).