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

C26H30FN3OS — CID 4034399

IUPAC1-cyclohexyl-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-(4-methylsulfanylphenyl)urea
SMILESCSc1ccc(NC(=O)N(Cc2cccn2Cc2cccc(F)c2)C2CCCCC2)cc1
InChIInChI=1S/C26H30FN3OS/c1-32-25-14-12-22(13-15-25)28-26(31)30(23-9-3-2-4-10-23)19-24-11-6-16-29(24)18-20-7-5-8-21(27)17-20/h5-8,11-17,23H,2-4,9-10,18-19H2,1H3,(H,28,31)
InChIKeyGMNXLSRZDCFABH-UHFFFAOYSA-N
MW451.61 g/mol
LogP6.76
Rot. Bonds7

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

1-cyclohexyl-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-(4-methylsulfanylphenyl)urea (PubChem CID 4034399) has the molecular formula C26H30FN3OS and a molecular weight of 451.61 g/mol. Its IUPAC name is 1-cyclohexyl-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-(4-methylsulfanylphenyl)urea.

Molecular Properties

Compound Name1-cyclohexyl-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-(4-methylsulfanylphenyl)urea
PubChem CID4034399
Molecular FormulaC26H30FN3OS
Molecular Weight451.61 g/mol
Exact Mass451.21
IUPAC Name1-cyclohexyl-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-(4-methylsulfanylphenyl)urea
SMILESCSc1ccc(NC(=O)N(Cc2cccn2Cc2cccc(F)c2)C2CCCCC2)cc1
InChIInChI=1S/C26H30FN3OS/c1-32-25-14-12-22(13-15-25)28-26(31)30(23-9-3-2-4-10-23)19-24-11-6-16-29(24)18-20-7-5-8-21(27)17-20/h5-8,11-17,23H,2-4,9-10,18-19H2,1H3,(H,28,31)
InChIKeyGMNXLSRZDCFABH-UHFFFAOYSA-N
XLogP6.76
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.61
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-cyclohexyl-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-(4-methylphenyl)urea
CID 42762814
3-(4-chlorophenyl)-1-cyclohexyl-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]urea
CID 4213584
1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-(2-methylpropyl)-3-(4-methylsulfanylphenyl)urea
CID 3973608
1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-(4-methylsulfanylphenyl)-1-prop-2-enylurea
CID 42764497
1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-cyclohexyl-3-(4-propan-2-ylphenyl)urea
CID 42762849
N-cyclohexyl-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3,3-dimethylbutanamide
CID 3633409
1-cyclohexyl-1-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 42762818
1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-cyclohexyl-3-(3-fluorophenyl)urea
CID 3472224
N-cyclohexyl-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3,5-bis(trifluoromethyl)benzamide
CID 4617614
1-cyclohexyl-3-(2,6-dimethylphenyl)-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]urea
CID 3898974
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-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]urea
CID 42663078

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-(4-methylsulfanylphenyl)urea?
The IUPAC name of 1-cyclohexyl-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-(4-methylsulfanylphenyl)urea (CID 4034399) is 1-cyclohexyl-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-(4-methylsulfanylphenyl)urea.
What is the SMILES notation for 1-cyclohexyl-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-(4-methylsulfanylphenyl)urea?
The canonical SMILES for 1-cyclohexyl-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-(4-methylsulfanylphenyl)urea is CSc1ccc(NC(=O)N(Cc2cccn2Cc2cccc(F)c2)C2CCCCC2)cc1.
What is the InChIKey of 1-cyclohexyl-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-(4-methylsulfanylphenyl)urea?
The InChIKey is GMNXLSRZDCFABH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN3OS/c1-32-25-14-12-22(13-15-25)28-26(31)30(23-9-3-2-4-10-23)19-24-11-6-16-29(24)18-20-7-5-8-21(27)17-20/h5-8,11-17,23H,2-4,9-10,18-19H2,1H3,(H,28,31).
What are the key properties of 1-cyclohexyl-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-(4-methylsulfanylphenyl)urea?
1-cyclohexyl-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-(4-methylsulfanylphenyl)urea has a molecular weight of 451.61 g/mol, XLogP of 6.76, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-(4-methylsulfanylphenyl)urea is sourced from PubChem (CID 4034399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).