1-[(1-methylpyrrol-2-yl)methyl]-1-propan-2-yl-3-[2-(trifluoromethyl)phenyl]urea

C17H20F3N3O — CID 42760075

IUPAC1-[(1-methylpyrrol-2-yl)methyl]-1-propan-2-yl-3-[2-(trifluoromethyl)phenyl]urea
SMILESCC(C)N(Cc1cccn1C)C(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C17H20F3N3O/c1-12(2)23(11-13-7-6-10-22(13)3)16(24)21-15-9-5-4-8-14(15)17(18,19)20/h4-10,12H,11H2,1-3H3,(H,21,24)
InChIKeyAYJJBMLYAYLNGK-UHFFFAOYSA-N
MW339.36 g/mol
LogP4.49
Rot. Bonds4

About 1-[(1-methylpyrrol-2-yl)methyl]-1-propan-2-yl-3-[2-(trifluoromethyl)phenyl]urea

1-[(1-methylpyrrol-2-yl)methyl]-1-propan-2-yl-3-[2-(trifluoromethyl)phenyl]urea (PubChem CID 42760075) has the molecular formula C17H20F3N3O and a molecular weight of 339.36 g/mol. Its IUPAC name is 1-[(1-methylpyrrol-2-yl)methyl]-1-propan-2-yl-3-[2-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[(1-methylpyrrol-2-yl)methyl]-1-propan-2-yl-3-[2-(trifluoromethyl)phenyl]urea
PubChem CID42760075
Molecular FormulaC17H20F3N3O
Molecular Weight339.36 g/mol
Exact Mass339.16
IUPAC Name1-[(1-methylpyrrol-2-yl)methyl]-1-propan-2-yl-3-[2-(trifluoromethyl)phenyl]urea
SMILESCC(C)N(Cc1cccn1C)C(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C17H20F3N3O/c1-12(2)23(11-13-7-6-10-22(13)3)16(24)21-15-9-5-4-8-14(15)17(18,19)20/h4-10,12H,11H2,1-3H3,(H,21,24)
InChIKeyAYJJBMLYAYLNGK-UHFFFAOYSA-N
XLogP4.49
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.36
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-cyclopropyl-2-[(2-ethylphenyl)carbamoyl-propan-2-ylamino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 1057271
N-cyclopropyl-2-[(2-fluorophenyl)carbamoyl-propan-2-ylamino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 1057244
2-[(2-ethylphenyl)carbamoyl-propan-2-ylamino]-N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 3992333
2-[(2-fluorophenyl)carbamoyl-propan-2-ylamino]-N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 3900518
N-[(1-methylpyrrol-2-yl)methyl]-N-propan-2-ylbenzamide
CID 42759824
2-fluoro-N-[(1-methylpyrrol-2-yl)methyl]-N-propan-2-ylbenzamide
CID 810032
3-(4-ethoxyphenyl)-1-[(1-methylpyrrol-2-yl)methyl]-1-propan-2-ylurea
CID 42760083
N-(furan-2-ylmethyl)-N-[(1-methylpyrrol-2-yl)methyl]-2-[prop-2-enyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide
CID 42768103
2-[butyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]-N-(furan-2-ylmethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 4546809
1-[2-oxo-2-(4-phenyl-4H-pyrrolo[1,2-a]quinoxalin-5-yl)ethyl]-1-propan-2-yl-3-[2-(trifluoromethyl)phenyl]urea
CID 46118485
3-(2,3-dichlorophenyl)-1-[(1-methylpyrrol-2-yl)methyl]-1-(1-phenylethyl)urea
CID 4006830
1-[(1-benzylpyrrol-2-yl)methyl]-1-cyclopropyl-3-[2-(trifluoromethyl)phenyl]urea
CID 3550889

Frequently Asked Questions

What is the IUPAC name of 1-[(1-methylpyrrol-2-yl)methyl]-1-propan-2-yl-3-[2-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[(1-methylpyrrol-2-yl)methyl]-1-propan-2-yl-3-[2-(trifluoromethyl)phenyl]urea (CID 42760075) is 1-[(1-methylpyrrol-2-yl)methyl]-1-propan-2-yl-3-[2-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[(1-methylpyrrol-2-yl)methyl]-1-propan-2-yl-3-[2-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[(1-methylpyrrol-2-yl)methyl]-1-propan-2-yl-3-[2-(trifluoromethyl)phenyl]urea is CC(C)N(Cc1cccn1C)C(=O)Nc1ccccc1C(F)(F)F.
What is the InChIKey of 1-[(1-methylpyrrol-2-yl)methyl]-1-propan-2-yl-3-[2-(trifluoromethyl)phenyl]urea?
The InChIKey is AYJJBMLYAYLNGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N3O/c1-12(2)23(11-13-7-6-10-22(13)3)16(24)21-15-9-5-4-8-14(15)17(18,19)20/h4-10,12H,11H2,1-3H3,(H,21,24).
What are the key properties of 1-[(1-methylpyrrol-2-yl)methyl]-1-propan-2-yl-3-[2-(trifluoromethyl)phenyl]urea?
1-[(1-methylpyrrol-2-yl)methyl]-1-propan-2-yl-3-[2-(trifluoromethyl)phenyl]urea has a molecular weight of 339.36 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-methylpyrrol-2-yl)methyl]-1-propan-2-yl-3-[2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 42760075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).