1-[(1-benzylpyrrol-2-yl)methyl]-1-cyclopropyl-3-[2-(trifluoromethyl)phenyl]urea

C23H22F3N3O — CID 3550889

IUPAC1-[(1-benzylpyrrol-2-yl)methyl]-1-cyclopropyl-3-[2-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccccc1C(F)(F)F)N(Cc1cccn1Cc1ccccc1)C1CC1
InChIInChI=1S/C23H22F3N3O/c24-23(25,26)20-10-4-5-11-21(20)27-22(30)29(18-12-13-18)16-19-9-6-14-28(19)15-17-7-2-1-3-8-17/h1-11,14,18H,12-13,15-16H2,(H,27,30)
InChIKeyXSVZPEOSUGZWRQ-UHFFFAOYSA-N
MW413.44 g/mol
LogP5.75
Rot. Bonds6

About 1-[(1-benzylpyrrol-2-yl)methyl]-1-cyclopropyl-3-[2-(trifluoromethyl)phenyl]urea

1-[(1-benzylpyrrol-2-yl)methyl]-1-cyclopropyl-3-[2-(trifluoromethyl)phenyl]urea (PubChem CID 3550889) has the molecular formula C23H22F3N3O and a molecular weight of 413.44 g/mol. Its IUPAC name is 1-[(1-benzylpyrrol-2-yl)methyl]-1-cyclopropyl-3-[2-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[(1-benzylpyrrol-2-yl)methyl]-1-cyclopropyl-3-[2-(trifluoromethyl)phenyl]urea
PubChem CID3550889
Molecular FormulaC23H22F3N3O
Molecular Weight413.44 g/mol
Exact Mass413.17
IUPAC Name1-[(1-benzylpyrrol-2-yl)methyl]-1-cyclopropyl-3-[2-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccccc1C(F)(F)F)N(Cc1cccn1Cc1ccccc1)C1CC1
InChIInChI=1S/C23H22F3N3O/c24-23(25,26)20-10-4-5-11-21(20)27-22(30)29(18-12-13-18)16-19-9-6-14-28(19)15-17-7-2-1-3-8-17/h1-11,14,18H,12-13,15-16H2,(H,27,30)
InChIKeyXSVZPEOSUGZWRQ-UHFFFAOYSA-N
XLogP5.75
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.44
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-cyclohexyl-3-[2-(trifluoromethyl)phenyl]urea
CID 4597621
1-cyclohexyl-3-(2-fluorophenyl)-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]urea
CID 4001174
3-(2-bromophenyl)-1-cyclohexyl-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]urea
CID 42663076
N-[(1-benzylpyrrol-2-yl)methyl]-N-cyclopropyl-4-fluorobenzamide
CID 810218
3-(1-adamantyl)-1-[(1-benzylpyrrol-2-yl)methyl]-1-cyclopropylurea
CID 5225400
(2R)-N-[(1-benzylpyrrol-2-yl)methyl]-2-chloro-N-cyclopropylpropanamide
CID 810234
3-(2-bromophenyl)-1-cyclohexyl-1-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]urea
CID 42663078
N-[(1-benzylpyrrol-2-yl)methyl]-N-cyclopropyl-3-phenylprop-2-enamide
CID 4024183
1-(1,3-benzodioxol-5-ylmethyl)-1-cyclopropyl-3-[2-(trifluoromethyl)phenyl]urea
CID 42723918
N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclopropylamino]-2-oxoethyl]-N-cyclohexyl-3,3-dimethylbutanamide
CID 3993753
1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-cyclohexyl-3-(2-methoxyphenyl)urea
CID 5014615
1-[(1-methylpyrrol-2-yl)methyl]-1-propan-2-yl-3-[2-(trifluoromethyl)phenyl]urea
CID 42760075

Frequently Asked Questions

What is the IUPAC name of 1-[(1-benzylpyrrol-2-yl)methyl]-1-cyclopropyl-3-[2-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[(1-benzylpyrrol-2-yl)methyl]-1-cyclopropyl-3-[2-(trifluoromethyl)phenyl]urea (CID 3550889) is 1-[(1-benzylpyrrol-2-yl)methyl]-1-cyclopropyl-3-[2-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[(1-benzylpyrrol-2-yl)methyl]-1-cyclopropyl-3-[2-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[(1-benzylpyrrol-2-yl)methyl]-1-cyclopropyl-3-[2-(trifluoromethyl)phenyl]urea is O=C(Nc1ccccc1C(F)(F)F)N(Cc1cccn1Cc1ccccc1)C1CC1.
What is the InChIKey of 1-[(1-benzylpyrrol-2-yl)methyl]-1-cyclopropyl-3-[2-(trifluoromethyl)phenyl]urea?
The InChIKey is XSVZPEOSUGZWRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O/c24-23(25,26)20-10-4-5-11-21(20)27-22(30)29(18-12-13-18)16-19-9-6-14-28(19)15-17-7-2-1-3-8-17/h1-11,14,18H,12-13,15-16H2,(H,27,30).
What are the key properties of 1-[(1-benzylpyrrol-2-yl)methyl]-1-cyclopropyl-3-[2-(trifluoromethyl)phenyl]urea?
1-[(1-benzylpyrrol-2-yl)methyl]-1-cyclopropyl-3-[2-(trifluoromethyl)phenyl]urea has a molecular weight of 413.44 g/mol, XLogP of 5.75, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-benzylpyrrol-2-yl)methyl]-1-cyclopropyl-3-[2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 3550889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).