3-[4-[[4-[hydroxy-bis[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]methyl]phenyl]-1,1-dimethylurea

C30H31F6N3O2 — CID 11837558

IUPAC3-[4-[[4-[hydroxy-bis[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]methyl]phenyl]-1,1-dimethylurea
SMILESCN(C)C(=O)Nc1ccc(CN2CCC(C(O)(c3ccc(C(F)(F)F)cc3)c3ccc(C(F)(F)F)cc3)CC2)cc1
InChIInChI=1S/C30H31F6N3O2/c1-38(2)27(40)37-26-13-3-20(4-14-26)19-39-17-15-23(16-18-39)28(41,21-5-9-24(10-6-21)29(31,32)33)22-7-11-25(12-8-22)30(34,35)36/h3-14,23,41H,15-19H2,1-2H3,(H,37,40)
InChIKeyPMPKMTDYPOAEEH-UHFFFAOYSA-N
MW579.59 g/mol
LogP6.97
Rot. Bonds6

About 3-[4-[[4-[hydroxy-bis[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]methyl]phenyl]-1,1-dimethylurea

3-[4-[[4-[hydroxy-bis[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]methyl]phenyl]-1,1-dimethylurea (PubChem CID 11837558) has the molecular formula C30H31F6N3O2 and a molecular weight of 579.59 g/mol. Its IUPAC name is 3-[4-[[4-[hydroxy-bis[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]methyl]phenyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[4-[[4-[hydroxy-bis[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]methyl]phenyl]-1,1-dimethylurea
PubChem CID11837558
Molecular FormulaC30H31F6N3O2
Molecular Weight579.59 g/mol
Exact Mass579.23
IUPAC Name3-[4-[[4-[hydroxy-bis[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]methyl]phenyl]-1,1-dimethylurea
SMILESCN(C)C(=O)Nc1ccc(CN2CCC(C(O)(c3ccc(C(F)(F)F)cc3)c3ccc(C(F)(F)F)cc3)CC2)cc1
InChIInChI=1S/C30H31F6N3O2/c1-38(2)27(40)37-26-13-3-20(4-14-26)19-39-17-15-23(16-18-39)28(41,21-5-9-24(10-6-21)29(31,32)33)22-7-11-25(12-8-22)30(34,35)36/h3-14,23,41H,15-19H2,1-2H3,(H,37,40)
InChIKeyPMPKMTDYPOAEEH-UHFFFAOYSA-N
XLogP6.97
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.59
LogP ≤ 56.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[4-[[4-[hydroxy-bis[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]methyl]phenyl]-1,1-dimethylurea with MolForge

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Related Compounds

1-{2-[4-(4-Fluoro-benzyl)-piperidin-1-ylmethyl]-3-hydroxymethyl-phenyl}-3-phenyl-urea
CID 11004826
1-{2-[2-(4-Benzyl-piperidin-1-yl)-1-hydroxy-ethyl]-phenyl}-3-(2,5-difluoro-phenyl)-urea
CID 11134412
4-[hydroxy(diphenyl)methyl]-N-[4-(trifluoromethyl)phenyl]piperidine-1-carbothioamide
CID 17312686
4-[hydroxy(diphenyl)methyl]-N-(4-propylphenyl)piperidine-1-carbothioamide
CID 70681544
N-[4-(dimethylamino)phenyl]-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide
CID 70689958
4-hydroxy-N-phenyl-4-[3-(trifluoromethyl)phenyl]-1-piperidinecarboxamide
CID 6459805
1-[[2-[4-Benzyl-4-(dimethylamino)piperidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]-3-[3-fluoro-4-(hydroxymethyl)phenyl]urea
CID 155556993
3-[(dimethylamino)methyl]-4-hydroxy-N,4-diphenylpiperidine-1-carboxamide;hydrochloride
CID 162655156
N-(4-fluorophenyl)-4-[hydroxy(diphenyl)methyl]-1-piperidinecarbothioamide
CID 1934050
4-(4-fluorophenyl)-N-[3-fluoro-5-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carboxamide
CID 23071955
4-[hydroxy(diphenyl)methyl]-N-phenylpiperidine-1-carbothioamide
CID 1282172
US11078186, Example 109
CID 153313907

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-[hydroxy-bis[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]methyl]phenyl]-1,1-dimethylurea?
The IUPAC name of 3-[4-[[4-[hydroxy-bis[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]methyl]phenyl]-1,1-dimethylurea (CID 11837558) is 3-[4-[[4-[hydroxy-bis[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]methyl]phenyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[4-[[4-[hydroxy-bis[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]methyl]phenyl]-1,1-dimethylurea?
The canonical SMILES for 3-[4-[[4-[hydroxy-bis[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]methyl]phenyl]-1,1-dimethylurea is CN(C)C(=O)Nc1ccc(CN2CCC(C(O)(c3ccc(C(F)(F)F)cc3)c3ccc(C(F)(F)F)cc3)CC2)cc1.
What is the InChIKey of 3-[4-[[4-[hydroxy-bis[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]methyl]phenyl]-1,1-dimethylurea?
The InChIKey is PMPKMTDYPOAEEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F6N3O2/c1-38(2)27(40)37-26-13-3-20(4-14-26)19-39-17-15-23(16-18-39)28(41,21-5-9-24(10-6-21)29(31,32)33)22-7-11-25(12-8-22)30(34,35)36/h3-14,23,41H,15-19H2,1-2H3,(H,37,40).
What are the key properties of 3-[4-[[4-[hydroxy-bis[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]methyl]phenyl]-1,1-dimethylurea?
3-[4-[[4-[hydroxy-bis[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]methyl]phenyl]-1,1-dimethylurea has a molecular weight of 579.59 g/mol, XLogP of 6.97, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[4-[hydroxy-bis[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]methyl]phenyl]-1,1-dimethylurea is sourced from PubChem (CID 11837558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).