1-[3,5-dichloro-4-tri(propan-2-yl)silyloxyphenyl]-2-[4-hydroxy-4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propan-1-one

C30H40Cl2F3NO3Si — CID 21186637

IUPAC1-[3,5-dichloro-4-tri(propan-2-yl)silyloxyphenyl]-2-[4-hydroxy-4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propan-1-one
SMILESCC(C(=O)c1cc(Cl)c(O[Si](C(C)C)(C(C)C)C(C)C)c(Cl)c1)N1CCC(O)(c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C30H40Cl2F3NO3Si/c1-18(2)40(19(3)4,20(5)6)39-28-25(31)16-22(17-26(28)32)27(37)21(7)36-14-12-29(38,13-15-36)23-8-10-24(11-9-23)30(33,34)35/h8-11,16-21,38H,12-15H2,1-7H3
InChIKeyDWSRFDLVSUIZDF-UHFFFAOYSA-N
MW618.64 g/mol
LogP9.12
Rot. Bonds9

About 1-[3,5-dichloro-4-tri(propan-2-yl)silyloxyphenyl]-2-[4-hydroxy-4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propan-1-one

1-[3,5-dichloro-4-tri(propan-2-yl)silyloxyphenyl]-2-[4-hydroxy-4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propan-1-one (PubChem CID 21186637) has the molecular formula C30H40Cl2F3NO3Si and a molecular weight of 618.64 g/mol. Its IUPAC name is 1-[3,5-dichloro-4-tri(propan-2-yl)silyloxyphenyl]-2-[4-hydroxy-4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[3,5-dichloro-4-tri(propan-2-yl)silyloxyphenyl]-2-[4-hydroxy-4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propan-1-one
PubChem CID21186637
Molecular FormulaC30H40Cl2F3NO3Si
Molecular Weight618.64 g/mol
Exact Mass617.21
IUPAC Name1-[3,5-dichloro-4-tri(propan-2-yl)silyloxyphenyl]-2-[4-hydroxy-4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propan-1-one
SMILESCC(C(=O)c1cc(Cl)c(O[Si](C(C)C)(C(C)C)C(C)C)c(Cl)c1)N1CCC(O)(c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C30H40Cl2F3NO3Si/c1-18(2)40(19(3)4,20(5)6)39-28-25(31)16-22(17-26(28)32)27(37)21(7)36-14-12-29(38,13-15-36)23-8-10-24(11-9-23)30(33,34)35/h8-11,16-21,38H,12-15H2,1-7H3
InChIKeyDWSRFDLVSUIZDF-UHFFFAOYSA-N
XLogP9.12
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.64
LogP ≤ 59.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-dichloro-4-tri(propan-2-yl)silyloxyphenyl]-2-[4-hydroxy-4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propan-1-one?
The IUPAC name of 1-[3,5-dichloro-4-tri(propan-2-yl)silyloxyphenyl]-2-[4-hydroxy-4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propan-1-one (CID 21186637) is 1-[3,5-dichloro-4-tri(propan-2-yl)silyloxyphenyl]-2-[4-hydroxy-4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[3,5-dichloro-4-tri(propan-2-yl)silyloxyphenyl]-2-[4-hydroxy-4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 1-[3,5-dichloro-4-tri(propan-2-yl)silyloxyphenyl]-2-[4-hydroxy-4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propan-1-one is CC(C(=O)c1cc(Cl)c(O[Si](C(C)C)(C(C)C)C(C)C)c(Cl)c1)N1CCC(O)(c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 1-[3,5-dichloro-4-tri(propan-2-yl)silyloxyphenyl]-2-[4-hydroxy-4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propan-1-one?
The InChIKey is DWSRFDLVSUIZDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40Cl2F3NO3Si/c1-18(2)40(19(3)4,20(5)6)39-28-25(31)16-22(17-26(28)32)27(37)21(7)36-14-12-29(38,13-15-36)23-8-10-24(11-9-23)30(33,34)35/h8-11,16-21,38H,12-15H2,1-7H3.
What are the key properties of 1-[3,5-dichloro-4-tri(propan-2-yl)silyloxyphenyl]-2-[4-hydroxy-4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propan-1-one?
1-[3,5-dichloro-4-tri(propan-2-yl)silyloxyphenyl]-2-[4-hydroxy-4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propan-1-one has a molecular weight of 618.64 g/mol, XLogP of 9.12, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-dichloro-4-tri(propan-2-yl)silyloxyphenyl]-2-[4-hydroxy-4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 21186637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).