5-[2-[(4,4-difluorocyclohexyl)amino]-5-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-1,3-dimethylpyridin-2-one

C21H28F2N2O3S — CID 123417069

IUPAC5-[2-[(4,4-difluorocyclohexyl)amino]-5-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-1,3-dimethylpyridin-2-one
SMILESCCS(O)(O)c1ccc(NC2CCC(F)(F)CC2)c(-c2cc(C)c(=O)n(C)c2)c1
InChIInChI=1S/C21H28F2N2O3S/c1-4-29(27,28)17-5-6-19(24-16-7-9-21(22,23)10-8-16)18(12-17)15-11-14(2)20(26)25(3)13-15/h5-6,11-13,16,24,27-28H,4,7-10H2,1-3H3
InChIKeyPFBVYFXEYHOYOT-UHFFFAOYSA-N
MW426.53 g/mol
LogP5.48
Rot. Bonds5

About 5-[2-[(4,4-difluorocyclohexyl)amino]-5-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-1,3-dimethylpyridin-2-one

5-[2-[(4,4-difluorocyclohexyl)amino]-5-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-1,3-dimethylpyridin-2-one (PubChem CID 123417069) has the molecular formula C21H28F2N2O3S and a molecular weight of 426.53 g/mol. Its IUPAC name is 5-[2-[(4,4-difluorocyclohexyl)amino]-5-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-1,3-dimethylpyridin-2-one.

Molecular Properties

Compound Name5-[2-[(4,4-difluorocyclohexyl)amino]-5-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-1,3-dimethylpyridin-2-one
PubChem CID123417069
Molecular FormulaC21H28F2N2O3S
Molecular Weight426.53 g/mol
Exact Mass426.18
IUPAC Name5-[2-[(4,4-difluorocyclohexyl)amino]-5-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-1,3-dimethylpyridin-2-one
SMILESCCS(O)(O)c1ccc(NC2CCC(F)(F)CC2)c(-c2cc(C)c(=O)n(C)c2)c1
InChIInChI=1S/C21H28F2N2O3S/c1-4-29(27,28)17-5-6-19(24-16-7-9-21(22,23)10-8-16)18(12-17)15-11-14(2)20(26)25(3)13-15/h5-6,11-13,16,24,27-28H,4,7-10H2,1-3H3
InChIKeyPFBVYFXEYHOYOT-UHFFFAOYSA-N
XLogP5.48
TPSA74.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.53
LogP ≤ 55.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(4,4-difluorocyclohexyl)amino]-5-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-1,3-dimethylpyridin-2-one?
The IUPAC name of 5-[2-[(4,4-difluorocyclohexyl)amino]-5-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-1,3-dimethylpyridin-2-one (CID 123417069) is 5-[2-[(4,4-difluorocyclohexyl)amino]-5-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-1,3-dimethylpyridin-2-one.
What is the SMILES notation for 5-[2-[(4,4-difluorocyclohexyl)amino]-5-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-1,3-dimethylpyridin-2-one?
The canonical SMILES for 5-[2-[(4,4-difluorocyclohexyl)amino]-5-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-1,3-dimethylpyridin-2-one is CCS(O)(O)c1ccc(NC2CCC(F)(F)CC2)c(-c2cc(C)c(=O)n(C)c2)c1.
What is the InChIKey of 5-[2-[(4,4-difluorocyclohexyl)amino]-5-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-1,3-dimethylpyridin-2-one?
The InChIKey is PFBVYFXEYHOYOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F2N2O3S/c1-4-29(27,28)17-5-6-19(24-16-7-9-21(22,23)10-8-16)18(12-17)15-11-14(2)20(26)25(3)13-15/h5-6,11-13,16,24,27-28H,4,7-10H2,1-3H3.
What are the key properties of 5-[2-[(4,4-difluorocyclohexyl)amino]-5-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-1,3-dimethylpyridin-2-one?
5-[2-[(4,4-difluorocyclohexyl)amino]-5-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-1,3-dimethylpyridin-2-one has a molecular weight of 426.53 g/mol, XLogP of 5.48, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(4,4-difluorocyclohexyl)amino]-5-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-1,3-dimethylpyridin-2-one is sourced from PubChem (CID 123417069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).