1,1,1-trifluoro-N-[(2S)-5-[[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-2-yl]methanesulfonamide

C19H17F6NO3S — CID 86668753

IUPAC1,1,1-trifluoro-N-[(2S)-5-[[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-2-yl]methanesulfonamide
SMILESO=S(=O)(N[C@H]1Cc2ccc(Cc3cc(CO)cc(C(F)(F)F)c3)cc2C1)C(F)(F)F
InChIInChI=1S/C19H17F6NO3S/c20-18(21,22)16-6-12(4-13(7-16)10-27)3-11-1-2-14-8-17(9-15(14)5-11)26-30(28,29)19(23,24)25/h1-2,4-7,17,26-27H,3,8-10H2/t17-/m0/s1
InChIKeyYUBLCRRHSFSHSB-KRWDZBQOSA-N
MW453.40 g/mol
LogP3.69
Rot. Bonds5

About 1,1,1-trifluoro-N-[(2S)-5-[[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-2-yl]methanesulfonamide

1,1,1-trifluoro-N-[(2S)-5-[[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-2-yl]methanesulfonamide (PubChem CID 86668753) has the molecular formula C19H17F6NO3S and a molecular weight of 453.40 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-[(2S)-5-[[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-2-yl]methanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-[(2S)-5-[[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-2-yl]methanesulfonamide
PubChem CID86668753
Molecular FormulaC19H17F6NO3S
Molecular Weight453.40 g/mol
Exact Mass453.08
IUPAC Name1,1,1-trifluoro-N-[(2S)-5-[[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-2-yl]methanesulfonamide
SMILESO=S(=O)(N[C@H]1Cc2ccc(Cc3cc(CO)cc(C(F)(F)F)c3)cc2C1)C(F)(F)F
InChIInChI=1S/C19H17F6NO3S/c20-18(21,22)16-6-12(4-13(7-16)10-27)3-11-1-2-14-8-17(9-15(14)5-11)26-30(28,29)19(23,24)25/h1-2,4-7,17,26-27H,3,8-10H2/t17-/m0/s1
InChIKeyYUBLCRRHSFSHSB-KRWDZBQOSA-N
XLogP3.69
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.40
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-[(2S)-5-[[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-2-yl]methanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-[(2S)-5-[[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-2-yl]methanesulfonamide (CID 86668753) is 1,1,1-trifluoro-N-[(2S)-5-[[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-2-yl]methanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-[(2S)-5-[[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-2-yl]methanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-[(2S)-5-[[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-2-yl]methanesulfonamide is O=S(=O)(N[C@H]1Cc2ccc(Cc3cc(CO)cc(C(F)(F)F)c3)cc2C1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-N-[(2S)-5-[[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-2-yl]methanesulfonamide?
The InChIKey is YUBLCRRHSFSHSB-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H17F6NO3S/c20-18(21,22)16-6-12(4-13(7-16)10-27)3-11-1-2-14-8-17(9-15(14)5-11)26-30(28,29)19(23,24)25/h1-2,4-7,17,26-27H,3,8-10H2/t17-/m0/s1.
What are the key properties of 1,1,1-trifluoro-N-[(2S)-5-[[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-2-yl]methanesulfonamide?
1,1,1-trifluoro-N-[(2S)-5-[[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-2-yl]methanesulfonamide has a molecular weight of 453.40 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-[(2S)-5-[[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-2-yl]methanesulfonamide is sourced from PubChem (CID 86668753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).