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

C25H27ClFN3O — CID 3472224

IUPAC1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-cyclohexyl-3-(3-fluorophenyl)urea
SMILESO=C(Nc1cccc(F)c1)N(Cc1cccn1Cc1ccccc1Cl)C1CCCCC1
InChIInChI=1S/C25H27ClFN3O/c26-24-14-5-4-8-19(24)17-29-15-7-13-23(29)18-30(22-11-2-1-3-12-22)25(31)28-21-10-6-9-20(27)16-21/h4-10,13-16,22H,1-3,11-12,17-18H2,(H,28,31)
InChIKeyAUMNOEAKAVJGRB-UHFFFAOYSA-N
MW439.96 g/mol
LogP6.70
Rot. Bonds6

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

1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-cyclohexyl-3-(3-fluorophenyl)urea (PubChem CID 3472224) has the molecular formula C25H27ClFN3O and a molecular weight of 439.96 g/mol. Its IUPAC name is 1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-cyclohexyl-3-(3-fluorophenyl)urea.

Molecular Properties

Compound Name1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-cyclohexyl-3-(3-fluorophenyl)urea
PubChem CID3472224
Molecular FormulaC25H27ClFN3O
Molecular Weight439.96 g/mol
Exact Mass439.18
IUPAC Name1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-cyclohexyl-3-(3-fluorophenyl)urea
SMILESO=C(Nc1cccc(F)c1)N(Cc1cccn1Cc1ccccc1Cl)C1CCCCC1
InChIInChI=1S/C25H27ClFN3O/c26-24-14-5-4-8-19(24)17-29-15-7-13-23(29)18-30(22-11-2-1-3-12-22)25(31)28-21-10-6-9-20(27)16-21/h4-10,13-16,22H,1-3,11-12,17-18H2,(H,28,31)
InChIKeyAUMNOEAKAVJGRB-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

3-(3-chloro-4-fluorophenyl)-1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-cyclohexylurea
CID 4541062
1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-cyclohexyl-3-(3,4-dimethylphenyl)urea
CID 4011360
1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-cyclohexyl-3-[2-(trifluoromethyl)phenyl]urea
CID 4597621
N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexylacetamide
CID 810247
1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-cyclohexyl-3-(2-methoxyphenyl)urea
CID 5014615
1-butyl-1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3-fluorophenyl)urea
CID 5125487
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
N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclopropylcyclopentanecarboxamide
CID 3987883
1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-cycloheptyl-3-(3,4-dimethylphenyl)thiourea
CID 3627895
1-cyclohexyl-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-(4-methylphenyl)urea
CID 42762814
N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-3-cyclopentylpropanamide
CID 4010761

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-cyclohexyl-3-(3-fluorophenyl)urea?
The IUPAC name of 1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-cyclohexyl-3-(3-fluorophenyl)urea (CID 3472224) is 1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-cyclohexyl-3-(3-fluorophenyl)urea.
What is the SMILES notation for 1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-cyclohexyl-3-(3-fluorophenyl)urea?
The canonical SMILES for 1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-cyclohexyl-3-(3-fluorophenyl)urea is O=C(Nc1cccc(F)c1)N(Cc1cccn1Cc1ccccc1Cl)C1CCCCC1.
What is the InChIKey of 1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-cyclohexyl-3-(3-fluorophenyl)urea?
The InChIKey is AUMNOEAKAVJGRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClFN3O/c26-24-14-5-4-8-19(24)17-29-15-7-13-23(29)18-30(22-11-2-1-3-12-22)25(31)28-21-10-6-9-20(27)16-21/h4-10,13-16,22H,1-3,11-12,17-18H2,(H,28,31).
What are the key properties of 1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-cyclohexyl-3-(3-fluorophenyl)urea?
1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-cyclohexyl-3-(3-fluorophenyl)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 1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-cyclohexyl-3-(3-fluorophenyl)urea is sourced from PubChem (CID 3472224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).