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

C25H27ClFN3O — CID 4213584

IUPAC3-(4-chlorophenyl)-1-cyclohexyl-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]urea
SMILESO=C(Nc1ccc(Cl)cc1)N(Cc1cccn1Cc1ccc(F)cc1)C1CCCCC1
InChIInChI=1S/C25H27ClFN3O/c26-20-10-14-22(15-11-20)28-25(31)30(23-5-2-1-3-6-23)18-24-7-4-16-29(24)17-19-8-12-21(27)13-9-19/h4,7-16,23H,1-3,5-6,17-18H2,(H,28,31)
InChIKeyKWRFCEUQNSKTNP-UHFFFAOYSA-N
MW439.96 g/mol
LogP6.70
Rot. Bonds6

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

3-(4-chlorophenyl)-1-cyclohexyl-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]urea (PubChem CID 4213584) has the molecular formula C25H27ClFN3O and a molecular weight of 439.96 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-cyclohexyl-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]urea.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-cyclohexyl-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]urea
PubChem CID4213584
Molecular FormulaC25H27ClFN3O
Molecular Weight439.96 g/mol
Exact Mass439.18
IUPAC Name3-(4-chlorophenyl)-1-cyclohexyl-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]urea
SMILESO=C(Nc1ccc(Cl)cc1)N(Cc1cccn1Cc1ccc(F)cc1)C1CCCCC1
InChIInChI=1S/C25H27ClFN3O/c26-20-10-14-22(15-11-20)28-25(31)30(23-5-2-1-3-6-23)18-24-7-4-16-29(24)17-19-8-12-21(27)13-9-19/h4,7-16,23H,1-3,5-6,17-18H2,(H,28,31)
InChIKeyKWRFCEUQNSKTNP-UHFFFAOYSA-N
XLogP6.70
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.96
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-cyclohexyl-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-(4-methylphenyl)urea
CID 42762814
3-(2-bromophenyl)-1-cyclohexyl-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]urea
CID 42663076
3-(3-chloro-4-fluorophenyl)-1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-cyclohexylurea
CID 4541062
1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-cyclohexyl-3-(4-propan-2-ylphenyl)urea
CID 42762849
1-cyclohexyl-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-(4-methylsulfanylphenyl)urea
CID 4034399
N-cyclohexyl-4-fluoro-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]benzamide
CID 42762619
1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-cyclohexyl-3-(3-fluorophenyl)urea
CID 3472224
1-[(4-chlorophenyl)methyl]-1-cyclopentyl-3-phenylurea
CID 67700978
N-cyclohexyl-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3,5-bis(trifluoromethyl)benzamide
CID 42663039
1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-cyclohexyl-3-(3,4-dimethylphenyl)urea
CID 4011360
2-[(4-acetamidophenyl)sulfonyl-butylamino]-N-cyclohexyl-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]acetamide
CID 4034470
1-cyclohexyl-3-(2-fluorophenyl)-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]urea
CID 4001174

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-cyclohexyl-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]urea?
The IUPAC name of 3-(4-chlorophenyl)-1-cyclohexyl-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]urea (CID 4213584) is 3-(4-chlorophenyl)-1-cyclohexyl-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]urea.
What is the SMILES notation for 3-(4-chlorophenyl)-1-cyclohexyl-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]urea?
The canonical SMILES for 3-(4-chlorophenyl)-1-cyclohexyl-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]urea is O=C(Nc1ccc(Cl)cc1)N(Cc1cccn1Cc1ccc(F)cc1)C1CCCCC1.
What is the InChIKey of 3-(4-chlorophenyl)-1-cyclohexyl-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]urea?
The InChIKey is KWRFCEUQNSKTNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClFN3O/c26-20-10-14-22(15-11-20)28-25(31)30(23-5-2-1-3-6-23)18-24-7-4-16-29(24)17-19-8-12-21(27)13-9-19/h4,7-16,23H,1-3,5-6,17-18H2,(H,28,31).
What are the key properties of 3-(4-chlorophenyl)-1-cyclohexyl-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]urea?
3-(4-chlorophenyl)-1-cyclohexyl-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]urea has a molecular weight of 439.96 g/mol, XLogP of 6.70, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-cyclohexyl-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]urea is sourced from PubChem (CID 4213584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).