3-(2-bromophenyl)-1-cyclohexyl-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]urea

C25H27BrFN3O — CID 42663076

IUPAC3-(2-bromophenyl)-1-cyclohexyl-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]urea
SMILESO=C(Nc1ccccc1Br)N(Cc1cccn1Cc1ccc(F)cc1)C1CCCCC1
InChIInChI=1S/C25H27BrFN3O/c26-23-10-4-5-11-24(23)28-25(31)30(21-7-2-1-3-8-21)18-22-9-6-16-29(22)17-19-12-14-20(27)15-13-19/h4-6,9-16,21H,1-3,7-8,17-18H2,(H,28,31)
InChIKeyPEIRGVVTVIJVHE-UHFFFAOYSA-N
MW484.41 g/mol
LogP6.80
Rot. Bonds6

About 3-(2-bromophenyl)-1-cyclohexyl-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]urea

3-(2-bromophenyl)-1-cyclohexyl-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]urea (PubChem CID 42663076) has the molecular formula C25H27BrFN3O and a molecular weight of 484.41 g/mol. Its IUPAC name is 3-(2-bromophenyl)-1-cyclohexyl-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]urea.

Molecular Properties

Compound Name3-(2-bromophenyl)-1-cyclohexyl-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]urea
PubChem CID42663076
Molecular FormulaC25H27BrFN3O
Molecular Weight484.41 g/mol
Exact Mass483.13
IUPAC Name3-(2-bromophenyl)-1-cyclohexyl-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]urea
SMILESO=C(Nc1ccccc1Br)N(Cc1cccn1Cc1ccc(F)cc1)C1CCCCC1
InChIInChI=1S/C25H27BrFN3O/c26-23-10-4-5-11-24(23)28-25(31)30(21-7-2-1-3-8-21)18-22-9-6-16-29(22)17-19-12-14-20(27)15-13-19/h4-6,9-16,21H,1-3,7-8,17-18H2,(H,28,31)
InChIKeyPEIRGVVTVIJVHE-UHFFFAOYSA-N
XLogP6.80
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.41
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2-bromophenyl)-1-cyclohexyl-1-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]urea
CID 42663078
3-(4-chlorophenyl)-1-cyclohexyl-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]urea
CID 4213584
1-cyclohexyl-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-(4-methylphenyl)urea
CID 42762814
1-cyclohexyl-3-(2-fluorophenyl)-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]urea
CID 4001174
N-cyclohexyl-4-fluoro-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]benzamide
CID 42762619
1-[(1-benzylpyrrol-2-yl)methyl]-1-cyclopropyl-3-[2-(trifluoromethyl)phenyl]urea
CID 3550889
1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-cyclohexyl-3-[2-(trifluoromethyl)phenyl]urea
CID 4597621
1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-cyclohexyl-3-(2-methoxyphenyl)urea
CID 5014615
N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexylcyclopropanecarboxamide
CID 3665186
N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexylcyclopentanecarboxamide
CID 3954494
1-[(1-benzylpyrrol-2-yl)methyl]-3-(2-bromophenyl)-1-propan-2-ylurea
CID 3910490
N-cyclohexyl-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3,5-bis(trifluoromethyl)benzamide
CID 42663039

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromophenyl)-1-cyclohexyl-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]urea?
The IUPAC name of 3-(2-bromophenyl)-1-cyclohexyl-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]urea (CID 42663076) is 3-(2-bromophenyl)-1-cyclohexyl-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]urea.
What is the SMILES notation for 3-(2-bromophenyl)-1-cyclohexyl-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]urea?
The canonical SMILES for 3-(2-bromophenyl)-1-cyclohexyl-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]urea is O=C(Nc1ccccc1Br)N(Cc1cccn1Cc1ccc(F)cc1)C1CCCCC1.
What is the InChIKey of 3-(2-bromophenyl)-1-cyclohexyl-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]urea?
The InChIKey is PEIRGVVTVIJVHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BrFN3O/c26-23-10-4-5-11-24(23)28-25(31)30(21-7-2-1-3-8-21)18-22-9-6-16-29(22)17-19-12-14-20(27)15-13-19/h4-6,9-16,21H,1-3,7-8,17-18H2,(H,28,31).
What are the key properties of 3-(2-bromophenyl)-1-cyclohexyl-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]urea?
3-(2-bromophenyl)-1-cyclohexyl-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]urea has a molecular weight of 484.41 g/mol, XLogP of 6.80, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromophenyl)-1-cyclohexyl-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]urea is sourced from PubChem (CID 42663076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).