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

C16H15F6N3O3S — CID 44555607

IUPAC1,1,1-trifluoro-N-[(2R)-5-[[4-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2,3-dihydro-1H-inden-2-yl]methanesulfonamide
SMILESO=S(=O)(N[C@@H]1Cc2ccc(Cn3cc(CO)c(C(F)(F)F)n3)cc2C1)C(F)(F)F
InChIInChI=1S/C16H15F6N3O3S/c17-15(18,19)14-12(8-26)7-25(23-14)6-9-1-2-10-4-13(5-11(10)3-9)24-29(27,28)16(20,21)22/h1-3,7,13,24,26H,4-6,8H2/t13-/m1/s1
InChIKeyJPWWDNPOUAOMQE-CYBMUJFWSA-N
MW443.37 g/mol
LogP2.35
Rot. Bonds5

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

1,1,1-trifluoro-N-[(2R)-5-[[4-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2,3-dihydro-1H-inden-2-yl]methanesulfonamide (PubChem CID 44555607) has the molecular formula C16H15F6N3O3S and a molecular weight of 443.37 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-[(2R)-5-[[4-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2,3-dihydro-1H-inden-2-yl]methanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-[(2R)-5-[[4-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2,3-dihydro-1H-inden-2-yl]methanesulfonamide
PubChem CID44555607
Molecular FormulaC16H15F6N3O3S
Molecular Weight443.37 g/mol
Exact Mass443.07
IUPAC Name1,1,1-trifluoro-N-[(2R)-5-[[4-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2,3-dihydro-1H-inden-2-yl]methanesulfonamide
SMILESO=S(=O)(N[C@@H]1Cc2ccc(Cn3cc(CO)c(C(F)(F)F)n3)cc2C1)C(F)(F)F
InChIInChI=1S/C16H15F6N3O3S/c17-15(18,19)14-12(8-26)7-25(23-14)6-9-1-2-10-4-13(5-11(10)3-9)24-29(27,28)16(20,21)22/h1-3,7,13,24,26H,4-6,8H2/t13-/m1/s1
InChIKeyJPWWDNPOUAOMQE-CYBMUJFWSA-N
XLogP2.35
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.37
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2s)-5-{[4-(Hydroxymethyl)-3-(Trifluoromethyl)-1h-Pyrazol-1-Yl]methyl}-2,3-Dihydro-1h-Inden-2-Yl]propane-2-Sulfonamide
CID 44556366
(R)-N-(5-((4-(hydroxymethyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)methyl)-2,3-dihydro-1 H-inden-2-yl)propane-2-sulfonamide
CID 44555548
1-[[(2R)-2-(dimethylsulfamoylamino)-2,3-dihydro-1H-inden-5-yl]methyl]-4-(hydroxymethyl)-3-(trifluoromethyl)pyrazole
CID 44555553
N-(5-((4-(hydroxymethyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)methyl)-2,3-dihydro-1H-inden-1-yl)cyclopropanesulfonamide
CID 44555730
N-(5-((4-(hydroxymethyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)methyl)-2,3-dihydro-1H-inden-1-yl)propane-2-sulfonamide
CID 44555733
N-[(2S)-5-[[4-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2,3-dihydro-1H-inden-2-yl]ethanesulfonamide
CID 44556365
N-(5-((4-(hydroxymethyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)methyl)-2,3-dihydro-1H-inden-1-yl)methanesulfonamide
CID 53321322
N-[(2R)-5-[[4-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2,3-dihydro-1H-inden-2-yl]cyclopropanesulfonamide
CID 44555610
(S)-N-(5-((4-(fluoromethyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)methyl)-2,3-dihydro-1H-inden-2-yl)propane-2-sulfonamide
CID 44555668
N-[(2S)-5-[[4-(2-hydroxyethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2,3-dihydro-1H-inden-2-yl]propane-2-sulfonamide
CID 44555669
(S)-N-(5-((4-(hydroxymethyl)-5-(trifluoromethyl)-1H-pyrazol-1-yl)methyl)-2,3-dihydro-1H-inden-2-yl)propane-2-sulfonamide
CID 44555729
(S)-N-(5-((4-(hydroxymethyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)methyl)-2,3-dihydro-1H-inden-2-yl)methanesulfonamide
CID 53323975

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-[(2R)-5-[[4-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2,3-dihydro-1H-inden-2-yl]methanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-[(2R)-5-[[4-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2,3-dihydro-1H-inden-2-yl]methanesulfonamide (CID 44555607) is 1,1,1-trifluoro-N-[(2R)-5-[[4-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2,3-dihydro-1H-inden-2-yl]methanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-[(2R)-5-[[4-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2,3-dihydro-1H-inden-2-yl]methanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-[(2R)-5-[[4-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2,3-dihydro-1H-inden-2-yl]methanesulfonamide is O=S(=O)(N[C@@H]1Cc2ccc(Cn3cc(CO)c(C(F)(F)F)n3)cc2C1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-N-[(2R)-5-[[4-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2,3-dihydro-1H-inden-2-yl]methanesulfonamide?
The InChIKey is JPWWDNPOUAOMQE-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H15F6N3O3S/c17-15(18,19)14-12(8-26)7-25(23-14)6-9-1-2-10-4-13(5-11(10)3-9)24-29(27,28)16(20,21)22/h1-3,7,13,24,26H,4-6,8H2/t13-/m1/s1.
What are the key properties of 1,1,1-trifluoro-N-[(2R)-5-[[4-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2,3-dihydro-1H-inden-2-yl]methanesulfonamide?
1,1,1-trifluoro-N-[(2R)-5-[[4-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2,3-dihydro-1H-inden-2-yl]methanesulfonamide has a molecular weight of 443.37 g/mol, XLogP of 2.35, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-[(2R)-5-[[4-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2,3-dihydro-1H-inden-2-yl]methanesulfonamide is sourced from PubChem (CID 44555607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).