[3-[1-[2-(cyclohexylmethyl)piperidin-1-yl]propan-2-yl]phenyl]-(2,6-dichlorophenyl)methanol

C28H37Cl2NO — CID 13409096

IUPAC[3-[1-[2-(cyclohexylmethyl)piperidin-1-yl]propan-2-yl]phenyl]-(2,6-dichlorophenyl)methanol
SMILESCC(CN1CCCCC1CC1CCCCC1)c1cccc(C(O)c2c(Cl)cccc2Cl)c1
InChIInChI=1S/C28H37Cl2NO/c1-20(19-31-16-6-5-13-24(31)17-21-9-3-2-4-10-21)22-11-7-12-23(18-22)28(32)27-25(29)14-8-15-26(27)30/h7-8,11-12,14-15,18,20-21,24,28,32H,2-6,9-10,13,16-17,19H2,1H3
InChIKeyIGXIJLLEYISYCT-UHFFFAOYSA-N
MW474.52 g/mol
LogP8.00
Rot. Bonds7

About [3-[1-[2-(cyclohexylmethyl)piperidin-1-yl]propan-2-yl]phenyl]-(2,6-dichlorophenyl)methanol

[3-[1-[2-(cyclohexylmethyl)piperidin-1-yl]propan-2-yl]phenyl]-(2,6-dichlorophenyl)methanol (PubChem CID 13409096) has the molecular formula C28H37Cl2NO and a molecular weight of 474.52 g/mol. Its IUPAC name is [3-[1-[2-(cyclohexylmethyl)piperidin-1-yl]propan-2-yl]phenyl]-(2,6-dichlorophenyl)methanol.

Molecular Properties

Compound Name[3-[1-[2-(cyclohexylmethyl)piperidin-1-yl]propan-2-yl]phenyl]-(2,6-dichlorophenyl)methanol
PubChem CID13409096
Molecular FormulaC28H37Cl2NO
Molecular Weight474.52 g/mol
Exact Mass473.23
IUPAC Name[3-[1-[2-(cyclohexylmethyl)piperidin-1-yl]propan-2-yl]phenyl]-(2,6-dichlorophenyl)methanol
SMILESCC(CN1CCCCC1CC1CCCCC1)c1cccc(C(O)c2c(Cl)cccc2Cl)c1
InChIInChI=1S/C28H37Cl2NO/c1-20(19-31-16-6-5-13-24(31)17-21-9-3-2-4-10-21)22-11-7-12-23(18-22)28(32)27-25(29)14-8-15-26(27)30/h7-8,11-12,14-15,18,20-21,24,28,32H,2-6,9-10,13,16-17,19H2,1H3
InChIKeyIGXIJLLEYISYCT-UHFFFAOYSA-N
XLogP8.00
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.52
LogP ≤ 58.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [3-[1-[2-(cyclohexylmethyl)piperidin-1-yl]propan-2-yl]phenyl]-(2,6-dichlorophenyl)methanol?
The IUPAC name of [3-[1-[2-(cyclohexylmethyl)piperidin-1-yl]propan-2-yl]phenyl]-(2,6-dichlorophenyl)methanol (CID 13409096) is [3-[1-[2-(cyclohexylmethyl)piperidin-1-yl]propan-2-yl]phenyl]-(2,6-dichlorophenyl)methanol.
What is the SMILES notation for [3-[1-[2-(cyclohexylmethyl)piperidin-1-yl]propan-2-yl]phenyl]-(2,6-dichlorophenyl)methanol?
The canonical SMILES for [3-[1-[2-(cyclohexylmethyl)piperidin-1-yl]propan-2-yl]phenyl]-(2,6-dichlorophenyl)methanol is CC(CN1CCCCC1CC1CCCCC1)c1cccc(C(O)c2c(Cl)cccc2Cl)c1.
What is the InChIKey of [3-[1-[2-(cyclohexylmethyl)piperidin-1-yl]propan-2-yl]phenyl]-(2,6-dichlorophenyl)methanol?
The InChIKey is IGXIJLLEYISYCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37Cl2NO/c1-20(19-31-16-6-5-13-24(31)17-21-9-3-2-4-10-21)22-11-7-12-23(18-22)28(32)27-25(29)14-8-15-26(27)30/h7-8,11-12,14-15,18,20-21,24,28,32H,2-6,9-10,13,16-17,19H2,1H3.
What are the key properties of [3-[1-[2-(cyclohexylmethyl)piperidin-1-yl]propan-2-yl]phenyl]-(2,6-dichlorophenyl)methanol?
[3-[1-[2-(cyclohexylmethyl)piperidin-1-yl]propan-2-yl]phenyl]-(2,6-dichlorophenyl)methanol has a molecular weight of 474.52 g/mol, XLogP of 8.00, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[1-[2-(cyclohexylmethyl)piperidin-1-yl]propan-2-yl]phenyl]-(2,6-dichlorophenyl)methanol is sourced from PubChem (CID 13409096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).