1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-5-[3-(oxan-2-yloxy)propyl]piperidin-2-one

C28H29Cl2F6NO3 — CID 54282761

IUPAC1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-5-[3-(oxan-2-yloxy)propyl]piperidin-2-one
SMILESO=C1CCC(CCCOC2CCCCO2)(c2ccc(Cl)c(Cl)c2)CN1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C28H29Cl2F6NO3/c29-22-6-5-19(15-23(22)30)26(8-3-11-40-25-4-1-2-10-39-25)9-7-24(38)37(17-26)16-18-12-20(27(31,32)33)14-21(13-18)28(34,35)36/h5-6,12-15,25H,1-4,7-11,16-17H2
InChIKeyRRYNSYPTXCLIQQ-UHFFFAOYSA-N
MW612.44 g/mol
LogP8.41
Rot. Bonds8

About 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-5-[3-(oxan-2-yloxy)propyl]piperidin-2-one

1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-5-[3-(oxan-2-yloxy)propyl]piperidin-2-one (PubChem CID 54282761) has the molecular formula C28H29Cl2F6NO3 and a molecular weight of 612.44 g/mol. Its IUPAC name is 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-5-[3-(oxan-2-yloxy)propyl]piperidin-2-one.

Molecular Properties

Compound Name1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-5-[3-(oxan-2-yloxy)propyl]piperidin-2-one
PubChem CID54282761
Molecular FormulaC28H29Cl2F6NO3
Molecular Weight612.44 g/mol
Exact Mass611.14
IUPAC Name1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-5-[3-(oxan-2-yloxy)propyl]piperidin-2-one
SMILESO=C1CCC(CCCOC2CCCCO2)(c2ccc(Cl)c(Cl)c2)CN1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C28H29Cl2F6NO3/c29-22-6-5-19(15-23(22)30)26(8-3-11-40-25-4-1-2-10-39-25)9-7-24(38)37(17-26)16-18-12-20(27(31,32)33)14-21(13-18)28(34,35)36/h5-6,12-15,25H,1-4,7-11,16-17H2
InChIKeyRRYNSYPTXCLIQQ-UHFFFAOYSA-N
XLogP8.41
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.44
LogP ≤ 58.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-5-[3-(oxan-2-yloxy)propyl]piperidin-2-one?
The IUPAC name of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-5-[3-(oxan-2-yloxy)propyl]piperidin-2-one (CID 54282761) is 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-5-[3-(oxan-2-yloxy)propyl]piperidin-2-one.
What is the SMILES notation for 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-5-[3-(oxan-2-yloxy)propyl]piperidin-2-one?
The canonical SMILES for 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-5-[3-(oxan-2-yloxy)propyl]piperidin-2-one is O=C1CCC(CCCOC2CCCCO2)(c2ccc(Cl)c(Cl)c2)CN1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-5-[3-(oxan-2-yloxy)propyl]piperidin-2-one?
The InChIKey is RRYNSYPTXCLIQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29Cl2F6NO3/c29-22-6-5-19(15-23(22)30)26(8-3-11-40-25-4-1-2-10-39-25)9-7-24(38)37(17-26)16-18-12-20(27(31,32)33)14-21(13-18)28(34,35)36/h5-6,12-15,25H,1-4,7-11,16-17H2.
What are the key properties of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-5-[3-(oxan-2-yloxy)propyl]piperidin-2-one?
1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-5-[3-(oxan-2-yloxy)propyl]piperidin-2-one has a molecular weight of 612.44 g/mol, XLogP of 8.41, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-5-[3-(oxan-2-yloxy)propyl]piperidin-2-one is sourced from PubChem (CID 54282761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).