3-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-5-(3-cyclopentyloxy-4-methoxyphenyl)piperidin-2-one

C25H27ClF3NO3 — CID 69049167

IUPAC3-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-5-(3-cyclopentyloxy-4-methoxyphenyl)piperidin-2-one
SMILESCOc1ccc(C2CNC(=O)C(Cc3cc(C(F)(F)F)ccc3Cl)C2)cc1OC1CCCC1
InChIInChI=1S/C25H27ClF3NO3/c1-32-22-9-6-15(13-23(22)33-20-4-2-3-5-20)18-11-17(24(31)30-14-18)10-16-12-19(25(27,28)29)7-8-21(16)26/h6-9,12-13,17-18,20H,2-5,10-11,14H2,1H3,(H,30,31)
InChIKeyRNRIRWPOEPNWLH-UHFFFAOYSA-N
MW481.94 g/mol
LogP6.15
Rot. Bonds6

About 3-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-5-(3-cyclopentyloxy-4-methoxyphenyl)piperidin-2-one

3-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-5-(3-cyclopentyloxy-4-methoxyphenyl)piperidin-2-one (PubChem CID 69049167) has the molecular formula C25H27ClF3NO3 and a molecular weight of 481.94 g/mol. Its IUPAC name is 3-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-5-(3-cyclopentyloxy-4-methoxyphenyl)piperidin-2-one.

Molecular Properties

Compound Name3-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-5-(3-cyclopentyloxy-4-methoxyphenyl)piperidin-2-one
PubChem CID69049167
Molecular FormulaC25H27ClF3NO3
Molecular Weight481.94 g/mol
Exact Mass481.16
IUPAC Name3-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-5-(3-cyclopentyloxy-4-methoxyphenyl)piperidin-2-one
SMILESCOc1ccc(C2CNC(=O)C(Cc3cc(C(F)(F)F)ccc3Cl)C2)cc1OC1CCCC1
InChIInChI=1S/C25H27ClF3NO3/c1-32-22-9-6-15(13-23(22)33-20-4-2-3-5-20)18-11-17(24(31)30-14-18)10-16-12-19(25(27,28)29)7-8-21(16)26/h6-9,12-13,17-18,20H,2-5,10-11,14H2,1H3,(H,30,31)
InChIKeyRNRIRWPOEPNWLH-UHFFFAOYSA-N
XLogP6.15
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.94
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-5-(3-cyclopentyloxy-4-methoxyphenyl)piperidin-2-one?
The IUPAC name of 3-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-5-(3-cyclopentyloxy-4-methoxyphenyl)piperidin-2-one (CID 69049167) is 3-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-5-(3-cyclopentyloxy-4-methoxyphenyl)piperidin-2-one.
What is the SMILES notation for 3-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-5-(3-cyclopentyloxy-4-methoxyphenyl)piperidin-2-one?
The canonical SMILES for 3-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-5-(3-cyclopentyloxy-4-methoxyphenyl)piperidin-2-one is COc1ccc(C2CNC(=O)C(Cc3cc(C(F)(F)F)ccc3Cl)C2)cc1OC1CCCC1.
What is the InChIKey of 3-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-5-(3-cyclopentyloxy-4-methoxyphenyl)piperidin-2-one?
The InChIKey is RNRIRWPOEPNWLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClF3NO3/c1-32-22-9-6-15(13-23(22)33-20-4-2-3-5-20)18-11-17(24(31)30-14-18)10-16-12-19(25(27,28)29)7-8-21(16)26/h6-9,12-13,17-18,20H,2-5,10-11,14H2,1H3,(H,30,31).
What are the key properties of 3-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-5-(3-cyclopentyloxy-4-methoxyphenyl)piperidin-2-one?
3-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-5-(3-cyclopentyloxy-4-methoxyphenyl)piperidin-2-one has a molecular weight of 481.94 g/mol, XLogP of 6.15, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-5-(3-cyclopentyloxy-4-methoxyphenyl)piperidin-2-one is sourced from PubChem (CID 69049167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).