4-[2-[4-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-2-methylphenoxy]ethyl]-1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidin-4-ol

C30H38F3N3O2 — CID 59477174

IUPAC4-[2-[4-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-2-methylphenoxy]ethyl]-1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidin-4-ol
SMILES[C-]#[N+]c1ccc(N2CCC(O)(CCOc3ccc(CN4[C@H](C)CCC[C@@H]4C)cc3C)CC2)cc1C(F)(F)F
InChIInChI=1S/C30H38F3N3O2/c1-21-18-24(20-36-22(2)6-5-7-23(36)3)8-11-28(21)38-17-14-29(37)12-15-35(16-13-29)25-9-10-27(34-4)26(19-25)30(31,32)33/h8-11,18-19,22-23,37H,5-7,12-17,20H2,1-3H3/t22-,23+
InChIKeyYBELOENVWZMFOU-ZRZAMGCNSA-N
MW529.65 g/mol
LogP7.13
Rot. Bonds7

About 4-[2-[4-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-2-methylphenoxy]ethyl]-1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidin-4-ol

4-[2-[4-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-2-methylphenoxy]ethyl]-1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidin-4-ol (PubChem CID 59477174) has the molecular formula C30H38F3N3O2 and a molecular weight of 529.65 g/mol. Its IUPAC name is 4-[2-[4-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-2-methylphenoxy]ethyl]-1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidin-4-ol.

Molecular Properties

Compound Name4-[2-[4-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-2-methylphenoxy]ethyl]-1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidin-4-ol
PubChem CID59477174
Molecular FormulaC30H38F3N3O2
Molecular Weight529.65 g/mol
Exact Mass529.29
IUPAC Name4-[2-[4-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-2-methylphenoxy]ethyl]-1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidin-4-ol
SMILES[C-]#[N+]c1ccc(N2CCC(O)(CCOc3ccc(CN4[C@H](C)CCC[C@@H]4C)cc3C)CC2)cc1C(F)(F)F
InChIInChI=1S/C30H38F3N3O2/c1-21-18-24(20-36-22(2)6-5-7-23(36)3)8-11-28(21)38-17-14-29(37)12-15-35(16-13-29)25-9-10-27(34-4)26(19-25)30(31,32)33/h8-11,18-19,22-23,37H,5-7,12-17,20H2,1-3H3/t22-,23+
InChIKeyYBELOENVWZMFOU-ZRZAMGCNSA-N
XLogP7.13
TPSA40.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.65
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

2-{1-(2-Ethoxybenzyl)-4-[1-(2-fluorophenyl)-4-piperidinyl]-2-piperazinyl}ethanol
CID 16189006
1-(4-Methoxy-3-methylbenzyl)-4-[3-(trifluoromethyl)phenyl]piperazine
CID 1067851
2-[1-(4-Methoxy-3-methylbenzyl)-4-(1-phenyl-4-piperidinyl)-2-piperazinyl]ethanol
CID 45223723
[2-Ethoxy-5-({3-[4-(4-fluorophenyl)-1-piperazinyl]-1-piperidinyl}methyl)phenyl]methanol
CID 45217567
4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]-1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-4-ol
CID 9825703
1-(2-Ethoxy-4-piperidin-1-ylphenyl)-1-[3-(trifluoromethyl)phenyl]propan-1-ol
CID 20207218
4-[2-(4-butoxy-N-methylanilino)ethyl]-1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-ol
CID 21300821
4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]-1-[[2-(trifluoromethoxy)phenyl]methyl]piperidin-4-ol
CID 21300863
4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-ol
CID 21300873
4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-ol
CID 21300889
4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-ol;dihydrochloride
CID 21300890
4-[2-[4-[[(2S,6S)-2,6-dimethylpiperidin-1-yl]methyl]-2-methylphenoxy]ethyl]-1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidin-4-ol
CID 58772643

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-2-methylphenoxy]ethyl]-1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidin-4-ol?
The IUPAC name of 4-[2-[4-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-2-methylphenoxy]ethyl]-1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidin-4-ol (CID 59477174) is 4-[2-[4-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-2-methylphenoxy]ethyl]-1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidin-4-ol.
What is the SMILES notation for 4-[2-[4-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-2-methylphenoxy]ethyl]-1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidin-4-ol?
The canonical SMILES for 4-[2-[4-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-2-methylphenoxy]ethyl]-1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidin-4-ol is [C-]#[N+]c1ccc(N2CCC(O)(CCOc3ccc(CN4[C@H](C)CCC[C@@H]4C)cc3C)CC2)cc1C(F)(F)F.
What is the InChIKey of 4-[2-[4-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-2-methylphenoxy]ethyl]-1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidin-4-ol?
The InChIKey is YBELOENVWZMFOU-ZRZAMGCNSA-N. The full InChI is InChI=1S/C30H38F3N3O2/c1-21-18-24(20-36-22(2)6-5-7-23(36)3)8-11-28(21)38-17-14-29(37)12-15-35(16-13-29)25-9-10-27(34-4)26(19-25)30(31,32)33/h8-11,18-19,22-23,37H,5-7,12-17,20H2,1-3H3/t22-,23+.
What are the key properties of 4-[2-[4-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-2-methylphenoxy]ethyl]-1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidin-4-ol?
4-[2-[4-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-2-methylphenoxy]ethyl]-1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidin-4-ol has a molecular weight of 529.65 g/mol, XLogP of 7.13, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-2-methylphenoxy]ethyl]-1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidin-4-ol is sourced from PubChem (CID 59477174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).