2,2,2-trifluoro-N-[(2S)-5-[[4-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2,3-dihydro-1H-inden-2-yl]ethanesulfonamide

C17H17F6N3O3S — CID 44555609

IUPAC2,2,2-trifluoro-N-[(2S)-5-[[4-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2,3-dihydro-1H-inden-2-yl]ethanesulfonamide
SMILESO=S(=O)(CC(F)(F)F)N[C@H]1Cc2ccc(Cn3cc(CO)c(C(F)(F)F)n3)cc2C1
InChIInChI=1S/C17H17F6N3O3S/c18-16(19,20)9-30(28,29)25-14-4-11-2-1-10(3-12(11)5-14)6-26-7-13(8-27)15(24-26)17(21,22)23/h1-3,7,14,25,27H,4-6,8-9H2/t14-/m0/s1
InChIKeyTXFWSPFBBGIUJO-AWEZNQCLSA-N
MW457.40 g/mol
LogP2.39
Rot. Bonds6

About 2,2,2-trifluoro-N-[(2S)-5-[[4-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2,3-dihydro-1H-inden-2-yl]ethanesulfonamide

2,2,2-trifluoro-N-[(2S)-5-[[4-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2,3-dihydro-1H-inden-2-yl]ethanesulfonamide (PubChem CID 44555609) has the molecular formula C17H17F6N3O3S and a molecular weight of 457.40 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[(2S)-5-[[4-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2,3-dihydro-1H-inden-2-yl]ethanesulfonamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[(2S)-5-[[4-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2,3-dihydro-1H-inden-2-yl]ethanesulfonamide
PubChem CID44555609
Molecular FormulaC17H17F6N3O3S
Molecular Weight457.40 g/mol
Exact Mass457.09
IUPAC Name2,2,2-trifluoro-N-[(2S)-5-[[4-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2,3-dihydro-1H-inden-2-yl]ethanesulfonamide
SMILESO=S(=O)(CC(F)(F)F)N[C@H]1Cc2ccc(Cn3cc(CO)c(C(F)(F)F)n3)cc2C1
InChIInChI=1S/C17H17F6N3O3S/c18-16(19,20)9-30(28,29)25-14-4-11-2-1-10(3-12(11)5-14)6-26-7-13(8-27)15(24-26)17(21,22)23/h1-3,7,14,25,27H,4-6,8-9H2/t14-/m0/s1
InChIKeyTXFWSPFBBGIUJO-AWEZNQCLSA-N
XLogP2.39
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.40
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[(2S)-5-[[4-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2,3-dihydro-1H-inden-2-yl]ethanesulfonamide?
The IUPAC name of 2,2,2-trifluoro-N-[(2S)-5-[[4-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2,3-dihydro-1H-inden-2-yl]ethanesulfonamide (CID 44555609) is 2,2,2-trifluoro-N-[(2S)-5-[[4-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2,3-dihydro-1H-inden-2-yl]ethanesulfonamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[(2S)-5-[[4-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2,3-dihydro-1H-inden-2-yl]ethanesulfonamide?
The canonical SMILES for 2,2,2-trifluoro-N-[(2S)-5-[[4-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2,3-dihydro-1H-inden-2-yl]ethanesulfonamide is O=S(=O)(CC(F)(F)F)N[C@H]1Cc2ccc(Cn3cc(CO)c(C(F)(F)F)n3)cc2C1.
What is the InChIKey of 2,2,2-trifluoro-N-[(2S)-5-[[4-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2,3-dihydro-1H-inden-2-yl]ethanesulfonamide?
The InChIKey is TXFWSPFBBGIUJO-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H17F6N3O3S/c18-16(19,20)9-30(28,29)25-14-4-11-2-1-10(3-12(11)5-14)6-26-7-13(8-27)15(24-26)17(21,22)23/h1-3,7,14,25,27H,4-6,8-9H2/t14-/m0/s1.
What are the key properties of 2,2,2-trifluoro-N-[(2S)-5-[[4-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2,3-dihydro-1H-inden-2-yl]ethanesulfonamide?
2,2,2-trifluoro-N-[(2S)-5-[[4-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2,3-dihydro-1H-inden-2-yl]ethanesulfonamide has a molecular weight of 457.40 g/mol, XLogP of 2.39, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[(2S)-5-[[4-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2,3-dihydro-1H-inden-2-yl]ethanesulfonamide is sourced from PubChem (CID 44555609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).