[5-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-inden-2-yl]methanediol

C20H22F3N3O4S — CID 135160185

IUPAC[5-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-inden-2-yl]methanediol
SMILESO=S(=O)(c1ccc2c(c1)CC(C(O)O)C2)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C20H22F3N3O4S/c21-20(22,23)16-2-4-18(24-12-16)25-5-7-26(8-6-25)31(29,30)17-3-1-13-9-15(19(27)28)10-14(13)11-17/h1-4,11-12,15,19,27-28H,5-10H2
InChIKeyZBFUBAQNPNQDPD-UHFFFAOYSA-N
MW457.47 g/mol
LogP1.64
Rot. Bonds4

About [5-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-inden-2-yl]methanediol

[5-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-inden-2-yl]methanediol (PubChem CID 135160185) has the molecular formula C20H22F3N3O4S and a molecular weight of 457.47 g/mol. Its IUPAC name is [5-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-inden-2-yl]methanediol.

Molecular Properties

Compound Name[5-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-inden-2-yl]methanediol
PubChem CID135160185
Molecular FormulaC20H22F3N3O4S
Molecular Weight457.47 g/mol
Exact Mass457.13
IUPAC Name[5-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-inden-2-yl]methanediol
SMILESO=S(=O)(c1ccc2c(c1)CC(C(O)O)C2)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C20H22F3N3O4S/c21-20(22,23)16-2-4-18(24-12-16)25-5-7-26(8-6-25)31(29,30)17-3-1-13-9-15(19(27)28)10-14(13)11-17/h1-4,11-12,15,19,27-28H,5-10H2
InChIKeyZBFUBAQNPNQDPD-UHFFFAOYSA-N
XLogP1.64
TPSA93.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.47
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-dimethylphenyl)sulfonyl-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane
CID 24506533
1-(3-chloro-4-fluorophenyl)sulfonyl-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane
CID 24506534
1-(4-ethylphenyl)sulfonyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine
CID 29347792
N-[4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]acetamide
CID 1484987
(4-pyrrolidin-1-ylsulfonylphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 26661687
1-[5-(difluoromethoxy)-2-pyridinyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 133424223
methyl 3-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]sulfonyl]benzoate
CID 31766947
1-(2,5-dimethylphenyl)sulfonyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine
CID 9111459
2,2,2-trifluoro-1-[6-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-3-pyridinyl]ethanol
CID 69411310
[6-[4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-inden-1-yl]methanediol
CID 135160334
1-(azepan-1-ylsulfonyl)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane
CID 24592288
1-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine
CID 829355

Frequently Asked Questions

What is the IUPAC name of [5-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-inden-2-yl]methanediol?
The IUPAC name of [5-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-inden-2-yl]methanediol (CID 135160185) is [5-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-inden-2-yl]methanediol.
What is the SMILES notation for [5-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-inden-2-yl]methanediol?
The canonical SMILES for [5-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-inden-2-yl]methanediol is O=S(=O)(c1ccc2c(c1)CC(C(O)O)C2)N1CCN(c2ccc(C(F)(F)F)cn2)CC1.
What is the InChIKey of [5-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-inden-2-yl]methanediol?
The InChIKey is ZBFUBAQNPNQDPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3O4S/c21-20(22,23)16-2-4-18(24-12-16)25-5-7-26(8-6-25)31(29,30)17-3-1-13-9-15(19(27)28)10-14(13)11-17/h1-4,11-12,15,19,27-28H,5-10H2.
What are the key properties of [5-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-inden-2-yl]methanediol?
[5-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-inden-2-yl]methanediol has a molecular weight of 457.47 g/mol, XLogP of 1.64, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-inden-2-yl]methanediol is sourced from PubChem (CID 135160185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).