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

C26H30FN3O — CID 42762814

IUPAC1-cyclohexyl-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)N(Cc2cccn2Cc2ccc(F)cc2)C2CCCCC2)cc1
InChIInChI=1S/C26H30FN3O/c1-20-9-15-23(16-10-20)28-26(31)30(24-6-3-2-4-7-24)19-25-8-5-17-29(25)18-21-11-13-22(27)14-12-21/h5,8-17,24H,2-4,6-7,18-19H2,1H3,(H,28,31)
InChIKeyRHFBNDHZEQHHIA-UHFFFAOYSA-N
MW419.54 g/mol
LogP6.35
Rot. Bonds6

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

1-cyclohexyl-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-(4-methylphenyl)urea (PubChem CID 42762814) has the molecular formula C26H30FN3O and a molecular weight of 419.54 g/mol. Its IUPAC name is 1-cyclohexyl-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-(4-methylphenyl)urea.

Molecular Properties

Compound Name1-cyclohexyl-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-(4-methylphenyl)urea
PubChem CID42762814
Molecular FormulaC26H30FN3O
Molecular Weight419.54 g/mol
Exact Mass419.24
IUPAC Name1-cyclohexyl-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)N(Cc2cccn2Cc2ccc(F)cc2)C2CCCCC2)cc1
InChIInChI=1S/C26H30FN3O/c1-20-9-15-23(16-10-20)28-26(31)30(24-6-3-2-4-7-24)19-25-8-5-17-29(25)18-21-11-13-22(27)14-12-21/h5,8-17,24H,2-4,6-7,18-19H2,1H3,(H,28,31)
InChIKeyRHFBNDHZEQHHIA-UHFFFAOYSA-N
XLogP6.35
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.54
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-chlorophenyl)-1-cyclohexyl-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]urea
CID 4213584
1-cyclohexyl-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-(4-methylsulfanylphenyl)urea
CID 4034399
3-(2-bromophenyl)-1-cyclohexyl-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]urea
CID 42663076
N-cyclohexyl-4-fluoro-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]benzamide
CID 42762619
1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-cyclohexyl-3-(4-propan-2-ylphenyl)urea
CID 42762849
N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-methyl-N-propan-2-ylbenzamide
CID 1198554
1-cyclohexyl-1-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 42762818
1-cyclopropyl-3-(4-methylphenyl)-1-[(1-methylpyrrol-2-yl)methyl]urea
CID 42760040
1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-cyclohexyl-3-(3-fluorophenyl)urea
CID 3472224
1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-cyclohexyl-3-(3,4-dimethylphenyl)urea
CID 4011360
3-(3-chloro-4-fluorophenyl)-1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-cyclohexylurea
CID 4541062
2-[(4-acetamidophenyl)sulfonyl-butylamino]-N-cyclohexyl-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]acetamide
CID 4034470

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-(4-methylphenyl)urea?
The IUPAC name of 1-cyclohexyl-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-(4-methylphenyl)urea (CID 42762814) is 1-cyclohexyl-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-(4-methylphenyl)urea.
What is the SMILES notation for 1-cyclohexyl-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-(4-methylphenyl)urea?
The canonical SMILES for 1-cyclohexyl-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-(4-methylphenyl)urea is Cc1ccc(NC(=O)N(Cc2cccn2Cc2ccc(F)cc2)C2CCCCC2)cc1.
What is the InChIKey of 1-cyclohexyl-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-(4-methylphenyl)urea?
The InChIKey is RHFBNDHZEQHHIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN3O/c1-20-9-15-23(16-10-20)28-26(31)30(24-6-3-2-4-7-24)19-25-8-5-17-29(25)18-21-11-13-22(27)14-12-21/h5,8-17,24H,2-4,6-7,18-19H2,1H3,(H,28,31).
What are the key properties of 1-cyclohexyl-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-(4-methylphenyl)urea?
1-cyclohexyl-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-(4-methylphenyl)urea has a molecular weight of 419.54 g/mol, XLogP of 6.35, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-(4-methylphenyl)urea is sourced from PubChem (CID 42762814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).