1-(1,2,3,4-tetrahydronaphthalen-1-yloxy)-3-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-2-ol

C24H29F3N2O4S — CID 17491350

IUPAC1-(1,2,3,4-tetrahydronaphthalen-1-yloxy)-3-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-2-ol
SMILESO=S(=O)(c1ccc(C(F)(F)F)cc1)N1CCN(CC(O)COC2CCCc3ccccc32)CC1
InChIInChI=1S/C24H29F3N2O4S/c25-24(26,27)19-8-10-21(11-9-19)34(31,32)29-14-12-28(13-15-29)16-20(30)17-33-23-7-3-5-18-4-1-2-6-22(18)23/h1-2,4,6,8-11,20,23,30H,3,5,7,12-17H2
InChIKeyNZMKFQSBBGGGBH-UHFFFAOYSA-N
MW498.57 g/mol
LogP3.47
Rot. Bonds7

About 1-(1,2,3,4-tetrahydronaphthalen-1-yloxy)-3-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-2-ol

1-(1,2,3,4-tetrahydronaphthalen-1-yloxy)-3-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-2-ol (PubChem CID 17491350) has the molecular formula C24H29F3N2O4S and a molecular weight of 498.57 g/mol. Its IUPAC name is 1-(1,2,3,4-tetrahydronaphthalen-1-yloxy)-3-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-2-ol.

Molecular Properties

Compound Name1-(1,2,3,4-tetrahydronaphthalen-1-yloxy)-3-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-2-ol
PubChem CID17491350
Molecular FormulaC24H29F3N2O4S
Molecular Weight498.57 g/mol
Exact Mass498.18
IUPAC Name1-(1,2,3,4-tetrahydronaphthalen-1-yloxy)-3-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-2-ol
SMILESO=S(=O)(c1ccc(C(F)(F)F)cc1)N1CCN(CC(O)COC2CCCc3ccccc32)CC1
InChIInChI=1S/C24H29F3N2O4S/c25-24(26,27)19-8-10-21(11-9-19)34(31,32)29-14-12-28(13-15-29)16-20(30)17-33-23-7-3-5-18-4-1-2-6-22(18)23/h1-2,4,6,8-11,20,23,30H,3,5,7,12-17H2
InChIKeyNZMKFQSBBGGGBH-UHFFFAOYSA-N
XLogP3.47
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.57
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[4-[2-hydroxy-3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propyl]piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one
CID 166195527
(2S)-1-(4-methylpiperazin-1-yl)-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propan-2-ol
CID 2121484
(2R)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propan-2-ol
CID 2124551
1-(4-propan-2-ylpiperazin-1-yl)-3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propan-2-ol
CID 110887836
2-[1-[2-hydroxy-3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propyl]piperidin-4-yl]acetamide
CID 110892663
(2S)-1-[4-(2-methoxyethyl)piperazin-1-yl]-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propan-2-ol
CID 95348112
1-[4-[4-[(2R)-2-hydroxy-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propyl]piperazin-1-yl]phenyl]ethanone
CID 7775106
(2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(2,3-dihydro-1H-inden-5-yloxy)propan-2-ol
CID 1094983
(2S)-1-[(2S)-2-hydroxy-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propyl]pyrrolidine-2-carboxamide
CID 124784992
ethyl (3R)-1-[(2R)-2-hydroxy-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propyl]piperidine-3-carboxylate
CID 124721520
1-(2-methylimidazol-1-yl)-3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propan-2-ol
CID 75432626
3-[(2R)-2-hydroxy-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 26012304

Frequently Asked Questions

What is the IUPAC name of 1-(1,2,3,4-tetrahydronaphthalen-1-yloxy)-3-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-2-ol?
The IUPAC name of 1-(1,2,3,4-tetrahydronaphthalen-1-yloxy)-3-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-2-ol (CID 17491350) is 1-(1,2,3,4-tetrahydronaphthalen-1-yloxy)-3-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-2-ol.
What is the SMILES notation for 1-(1,2,3,4-tetrahydronaphthalen-1-yloxy)-3-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-2-ol?
The canonical SMILES for 1-(1,2,3,4-tetrahydronaphthalen-1-yloxy)-3-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-2-ol is O=S(=O)(c1ccc(C(F)(F)F)cc1)N1CCN(CC(O)COC2CCCc3ccccc32)CC1.
What is the InChIKey of 1-(1,2,3,4-tetrahydronaphthalen-1-yloxy)-3-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-2-ol?
The InChIKey is NZMKFQSBBGGGBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N2O4S/c25-24(26,27)19-8-10-21(11-9-19)34(31,32)29-14-12-28(13-15-29)16-20(30)17-33-23-7-3-5-18-4-1-2-6-22(18)23/h1-2,4,6,8-11,20,23,30H,3,5,7,12-17H2.
What are the key properties of 1-(1,2,3,4-tetrahydronaphthalen-1-yloxy)-3-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-2-ol?
1-(1,2,3,4-tetrahydronaphthalen-1-yloxy)-3-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-2-ol has a molecular weight of 498.57 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,3,4-tetrahydronaphthalen-1-yloxy)-3-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-2-ol is sourced from PubChem (CID 17491350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).