3-chloro-1-[2-[(2R)-2-cyclohexylpyrrolidin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one

C18H22ClF3N2O2 — CID 97010455

IUPAC3-chloro-1-[2-[(2R)-2-cyclohexylpyrrolidin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one
SMILESO=C(Cn1cc(C(F)(F)F)cc(Cl)c1=O)N1CCC[C@@H]1C1CCCCC1
InChIInChI=1S/C18H22ClF3N2O2/c19-14-9-13(18(20,21)22)10-23(17(14)26)11-16(25)24-8-4-7-15(24)12-5-2-1-3-6-12/h9-10,12,15H,1-8,11H2/t15-/m1/s1
InChIKeyHLJAMMOTKYEJSB-OAHLLOKOSA-N
MW390.83 g/mol
LogP4.09
Rot. Bonds3

About 3-chloro-1-[2-[(2R)-2-cyclohexylpyrrolidin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one

3-chloro-1-[2-[(2R)-2-cyclohexylpyrrolidin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one (PubChem CID 97010455) has the molecular formula C18H22ClF3N2O2 and a molecular weight of 390.83 g/mol. Its IUPAC name is 3-chloro-1-[2-[(2R)-2-cyclohexylpyrrolidin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name3-chloro-1-[2-[(2R)-2-cyclohexylpyrrolidin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one
PubChem CID97010455
Molecular FormulaC18H22ClF3N2O2
Molecular Weight390.83 g/mol
Exact Mass390.13
IUPAC Name3-chloro-1-[2-[(2R)-2-cyclohexylpyrrolidin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one
SMILESO=C(Cn1cc(C(F)(F)F)cc(Cl)c1=O)N1CCC[C@@H]1C1CCCCC1
InChIInChI=1S/C18H22ClF3N2O2/c19-14-9-13(18(20,21)22)10-23(17(14)26)11-16(25)24-8-4-7-15(24)12-5-2-1-3-6-12/h9-10,12,15H,1-8,11H2/t15-/m1/s1
InChIKeyHLJAMMOTKYEJSB-OAHLLOKOSA-N
XLogP4.09
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.83
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-[2-[(2R)-2-cyclohexylpyrrolidin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 3-chloro-1-[2-[(2R)-2-cyclohexylpyrrolidin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one (CID 97010455) is 3-chloro-1-[2-[(2R)-2-cyclohexylpyrrolidin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 3-chloro-1-[2-[(2R)-2-cyclohexylpyrrolidin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 3-chloro-1-[2-[(2R)-2-cyclohexylpyrrolidin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one is O=C(Cn1cc(C(F)(F)F)cc(Cl)c1=O)N1CCC[C@@H]1C1CCCCC1.
What is the InChIKey of 3-chloro-1-[2-[(2R)-2-cyclohexylpyrrolidin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one?
The InChIKey is HLJAMMOTKYEJSB-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H22ClF3N2O2/c19-14-9-13(18(20,21)22)10-23(17(14)26)11-16(25)24-8-4-7-15(24)12-5-2-1-3-6-12/h9-10,12,15H,1-8,11H2/t15-/m1/s1.
What are the key properties of 3-chloro-1-[2-[(2R)-2-cyclohexylpyrrolidin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one?
3-chloro-1-[2-[(2R)-2-cyclohexylpyrrolidin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one has a molecular weight of 390.83 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-[2-[(2R)-2-cyclohexylpyrrolidin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 97010455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).