1-[[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-1-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]urea

C35H36F3N3O2 — CID 139943738

IUPAC1-[[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-1-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]urea
SMILESCOc1ccc(N(Cc2ccc(-c3ccc(CNC4CCCCC4)cc3)cc2)C(=O)Nc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C35H36F3N3O2/c1-43-33-21-19-32(20-22-33)41(34(42)40-31-17-15-29(16-18-31)35(36,37)38)24-26-9-13-28(14-10-26)27-11-7-25(8-12-27)23-39-30-5-3-2-4-6-30/h7-22,30,39H,2-6,23-24H2,1H3,(H,40,42)
InChIKeyLMXVNGJBHWKKSD-UHFFFAOYSA-N
MW587.69 g/mol
LogP9.04
Rot. Bonds9

About 1-[[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-1-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]urea

1-[[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-1-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 139943738) has the molecular formula C35H36F3N3O2 and a molecular weight of 587.69 g/mol. Its IUPAC name is 1-[[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-1-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-1-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID139943738
Molecular FormulaC35H36F3N3O2
Molecular Weight587.69 g/mol
Exact Mass587.28
IUPAC Name1-[[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-1-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]urea
SMILESCOc1ccc(N(Cc2ccc(-c3ccc(CNC4CCCCC4)cc3)cc2)C(=O)Nc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C35H36F3N3O2/c1-43-33-21-19-32(20-22-33)41(34(42)40-31-17-15-29(16-18-31)35(36,37)38)24-26-9-13-28(14-10-26)27-11-7-25(8-12-27)23-39-30-5-3-2-4-6-30/h7-22,30,39H,2-6,23-24H2,1H3,(H,40,42)
InChIKeyLMXVNGJBHWKKSD-UHFFFAOYSA-N
XLogP9.04
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.69
LogP ≤ 59.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-1-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]urea with MolForge

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Related Compounds

1-{(1R,2S)-2-[(S)-3-(4-Fluoro-benzyl)-piperidin-1-ylmethyl]-cyclohexyl}-3-(4-methoxy-phenyl)-urea
CID 11363006
N-[3-(4-benzylpiperidin-1-yl)propyl]-N'-(4-methoxyphenyl)urea
CID 16193711
3-(P-Anisyl)-1,1-dibenzylurea
CID 3717527
1-[2-(4-Fluoro-phenyl)-1-methyl-ethyl]-1-methyl-3-(4-phenoxy-phenyl)-urea
CID 10915843
1-(1-Benzyl-propyl)-1-methyl-3-(4-phenoxy-phenyl)-urea
CID 11760541
1-(4-Methoxyphenyl)-3-(1-phenylethyl)urea
CID 2837289
N-(4-Methoxyphenyl)-N'-(4-phenylbutyl)urea
CID 24818737
N-(4-ethylphenyl)-N'-{2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl}urea
CID 22430380
4-benzyl-N-(4-methoxyphenyl)piperidine-1-carboxamide
CID 3421492
1-[2-(4-Benzyl-piperidin-1-ylmethyl)-phenyl]-3-(4-methoxy-phenyl)-urea
CID 10993686
1-(2-Adamantyl)-3-(4-methoxyphenyl)urea
CID 23581964
1-[4-(4-Fluoro-phenoxy)-cyclohexyl]-3-(4-trifluoromethyl-phenyl)-urea
CID 44419709

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-1-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-1-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]urea (CID 139943738) is 1-[[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-1-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-1-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-1-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]urea is COc1ccc(N(Cc2ccc(-c3ccc(CNC4CCCCC4)cc3)cc2)C(=O)Nc2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 1-[[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-1-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is LMXVNGJBHWKKSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36F3N3O2/c1-43-33-21-19-32(20-22-33)41(34(42)40-31-17-15-29(16-18-31)35(36,37)38)24-26-9-13-28(14-10-26)27-11-7-25(8-12-27)23-39-30-5-3-2-4-6-30/h7-22,30,39H,2-6,23-24H2,1H3,(H,40,42).
What are the key properties of 1-[[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-1-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]urea?
1-[[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-1-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 587.69 g/mol, XLogP of 9.04, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-1-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 139943738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).