1-phenylmethoxy-3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-2-ol

C21H25F3N2O4S — CID 4788227

IUPAC1-phenylmethoxy-3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-2-ol
SMILESO=S(=O)(c1cccc(C(F)(F)F)c1)N1CCN(CC(O)COCc2ccccc2)CC1
InChIInChI=1S/C21H25F3N2O4S/c22-21(23,24)18-7-4-8-20(13-18)31(28,29)26-11-9-25(10-12-26)14-19(27)16-30-15-17-5-2-1-3-6-17/h1-8,13,19,27H,9-12,14-16H2
InChIKeyIPGUCOALZBVRII-UHFFFAOYSA-N
MW458.50 g/mol
LogP2.59
Rot. Bonds8

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

1-phenylmethoxy-3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-2-ol (PubChem CID 4788227) has the molecular formula C21H25F3N2O4S and a molecular weight of 458.50 g/mol. Its IUPAC name is 1-phenylmethoxy-3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-2-ol.

Molecular Properties

Compound Name1-phenylmethoxy-3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-2-ol
PubChem CID4788227
Molecular FormulaC21H25F3N2O4S
Molecular Weight458.50 g/mol
Exact Mass458.15
IUPAC Name1-phenylmethoxy-3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-2-ol
SMILESO=S(=O)(c1cccc(C(F)(F)F)c1)N1CCN(CC(O)COCc2ccccc2)CC1
InChIInChI=1S/C21H25F3N2O4S/c22-21(23,24)18-7-4-8-20(13-18)31(28,29)26-11-9-25(10-12-26)14-19(27)16-30-15-17-5-2-1-3-6-17/h1-8,13,19,27H,9-12,14-16H2
InChIKeyIPGUCOALZBVRII-UHFFFAOYSA-N
XLogP2.59
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.50
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Oxalic acid;1-phenylmethoxy-3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-2-ol
CID 16247594
1-[4-(3-Fluorophenyl)sulfonylpiperazin-1-yl]-3-[(2-methoxyphenyl)methoxy]propan-2-ol
CID 4847261
2,6-difluoro-N-[2-(4-fluorophenyl)ethyl]-N-[(2R)-2-hydroxy-3-phenylmethoxypropyl]benzenesulfonamide
CID 45479935
1-[4-(4-Fluorophenyl)sulfonylpiperazin-1-yl]-3-phenylmethoxypropan-2-ol;oxalic acid
CID 16249106
1-Benzhydryloxy-3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]propan-2-ol
CID 4789999
1-(Benzyloxy)-3-[4-(2-phenylethenesulfonyl)piperazin-1-yl]propan-2-ol
CID 6212489
1-(4-Ethoxyphenoxy)-3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-2-ol
CID 4796481
1-[4-(4-Fluorophenyl)sulfonylpiperazin-1-yl]-3-phenylmethoxypropan-2-ol
CID 4797497
1-(2-Fluorophenoxy)-3-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-2-ol
CID 4797521
1-[1-(4-Chlorophenyl)ethoxy]-3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]propan-2-ol
CID 17471450
1-(2-Benzhydryloxyethyl)-4-(2,5-difluorophenyl)sulfonylpiperazine
CID 132464966
1-[2-[(3,4-Difluorophenyl)-phenylmethoxy]ethyl]-4-(4-fluorophenyl)sulfonylpiperazine
CID 132465751

Frequently Asked Questions

What is the IUPAC name of 1-phenylmethoxy-3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-2-ol?
The IUPAC name of 1-phenylmethoxy-3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-2-ol (CID 4788227) is 1-phenylmethoxy-3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-2-ol.
What is the SMILES notation for 1-phenylmethoxy-3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-2-ol?
The canonical SMILES for 1-phenylmethoxy-3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-2-ol is O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCN(CC(O)COCc2ccccc2)CC1.
What is the InChIKey of 1-phenylmethoxy-3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-2-ol?
The InChIKey is IPGUCOALZBVRII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N2O4S/c22-21(23,24)18-7-4-8-20(13-18)31(28,29)26-11-9-25(10-12-26)14-19(27)16-30-15-17-5-2-1-3-6-17/h1-8,13,19,27H,9-12,14-16H2.
What are the key properties of 1-phenylmethoxy-3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-2-ol?
1-phenylmethoxy-3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-2-ol has a molecular weight of 458.50 g/mol, XLogP of 2.59, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylmethoxy-3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-2-ol is sourced from PubChem (CID 4788227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).