(2S)-2-[(1S)-2,2-difluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-4-yl]-5,5-dimethylcycloheptan-1-one

C19H21F5O4S — CID 134260258

IUPAC(2S)-2-[(1S)-2,2-difluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-4-yl]-5,5-dimethylcycloheptan-1-one
SMILESCC1(C)CCC(=O)[C@H](c2ccc(S(=O)(=O)C(F)(F)F)c3c2CC(F)(F)[C@H]3O)CC1
InChIInChI=1S/C19H21F5O4S/c1-17(2)7-5-11(13(25)6-8-17)10-3-4-14(29(27,28)19(22,23)24)15-12(10)9-18(20,21)16(15)26/h3-4,11,16,26H,5-9H2,1-2H3/t11-,16-/m0/s1
InChIKeyPOCIMTZNJPDLEB-ZBEGNZNMSA-N
MW440.43 g/mol
LogP4.46
Rot. Bonds2

About (2S)-2-[(1S)-2,2-difluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-4-yl]-5,5-dimethylcycloheptan-1-one

(2S)-2-[(1S)-2,2-difluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-4-yl]-5,5-dimethylcycloheptan-1-one (PubChem CID 134260258) has the molecular formula C19H21F5O4S and a molecular weight of 440.43 g/mol. Its IUPAC name is (2S)-2-[(1S)-2,2-difluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-4-yl]-5,5-dimethylcycloheptan-1-one.

Molecular Properties

Compound Name(2S)-2-[(1S)-2,2-difluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-4-yl]-5,5-dimethylcycloheptan-1-one
PubChem CID134260258
Molecular FormulaC19H21F5O4S
Molecular Weight440.43 g/mol
Exact Mass440.11
IUPAC Name(2S)-2-[(1S)-2,2-difluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-4-yl]-5,5-dimethylcycloheptan-1-one
SMILESCC1(C)CCC(=O)[C@H](c2ccc(S(=O)(=O)C(F)(F)F)c3c2CC(F)(F)[C@H]3O)CC1
InChIInChI=1S/C19H21F5O4S/c1-17(2)7-5-11(13(25)6-8-17)10-3-4-14(29(27,28)19(22,23)24)15-12(10)9-18(20,21)16(15)26/h3-4,11,16,26H,5-9H2,1-2H3/t11-,16-/m0/s1
InChIKeyPOCIMTZNJPDLEB-ZBEGNZNMSA-N
XLogP4.46
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.43
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[(1S)-2,2-difluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-4-yl]-5,5-dimethylcycloheptan-1-one with MolForge

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Related Compounds

2,2-difluoro-4-[(1R,3R)-3-hydroxycyclohexyl]-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol
CID 140843343
(1S)-2,2-difluoro-4-(2-hydroxyethyl)-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol
CID 122515496
(1S)-4-(3,3-difluorocyclobutyl)oxy-2,2-difluoro-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol
CID 122532867
2-[[2,2-difluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-4-yl]oxy]propanoic acid
CID 134259212
(1S)-2,2-difluoro-4-(3-methoxycyclobutyl)oxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol
CID 134259275
3-[(1S)-2,2-difluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-4-yl]benzonitrile
CID 134259145
(1S)-2,2-difluoro-4-(1-methoxypropan-2-yloxy)-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol
CID 134599237
methyl 2-[[2,2-difluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-4-yl]oxy]acetate
CID 134259207
(1S)-4-(2-amino-3-pyridinyl)-2,2-difluoro-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol
CID 134259119
5-[2,2-difluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-4-yl]pyridine-3-carbonitrile
CID 155214927
2,2-difluoro-4-(5-isocyano-3-pyridinyl)-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol
CID 155627537
(1S)-2,2-difluoro-4-(3-hydroxycyclohexen-1-yl)-7-methylsulfonyl-1,3-dihydroinden-1-ol
CID 134259084

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1S)-2,2-difluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-4-yl]-5,5-dimethylcycloheptan-1-one?
The IUPAC name of (2S)-2-[(1S)-2,2-difluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-4-yl]-5,5-dimethylcycloheptan-1-one (CID 134260258) is (2S)-2-[(1S)-2,2-difluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-4-yl]-5,5-dimethylcycloheptan-1-one.
What is the SMILES notation for (2S)-2-[(1S)-2,2-difluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-4-yl]-5,5-dimethylcycloheptan-1-one?
The canonical SMILES for (2S)-2-[(1S)-2,2-difluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-4-yl]-5,5-dimethylcycloheptan-1-one is CC1(C)CCC(=O)[C@H](c2ccc(S(=O)(=O)C(F)(F)F)c3c2CC(F)(F)[C@H]3O)CC1.
What is the InChIKey of (2S)-2-[(1S)-2,2-difluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-4-yl]-5,5-dimethylcycloheptan-1-one?
The InChIKey is POCIMTZNJPDLEB-ZBEGNZNMSA-N. The full InChI is InChI=1S/C19H21F5O4S/c1-17(2)7-5-11(13(25)6-8-17)10-3-4-14(29(27,28)19(22,23)24)15-12(10)9-18(20,21)16(15)26/h3-4,11,16,26H,5-9H2,1-2H3/t11-,16-/m0/s1.
What are the key properties of (2S)-2-[(1S)-2,2-difluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-4-yl]-5,5-dimethylcycloheptan-1-one?
(2S)-2-[(1S)-2,2-difluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-4-yl]-5,5-dimethylcycloheptan-1-one has a molecular weight of 440.43 g/mol, XLogP of 4.46, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1S)-2,2-difluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-4-yl]-5,5-dimethylcycloheptan-1-one is sourced from PubChem (CID 134260258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).