1,1,1-trifluoro-2-[4-[(2S)-2-[(4-methoxyphenyl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol

C25H27F3N2O4S2 — CID 149188809

IUPAC1,1,1-trifluoro-2-[4-[(2S)-2-[(4-methoxyphenyl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol
SMILESCOc1ccc(C[C@H]2CN(S(=O)(=O)c3cccs3)CCN2c2ccc(C(C)(O)C(F)(F)F)cc2)cc1
InChIInChI=1S/C25H27F3N2O4S2/c1-24(31,25(26,27)28)19-7-9-20(10-8-19)30-14-13-29(36(32,33)23-4-3-15-35-23)17-21(30)16-18-5-11-22(34-2)12-6-18/h3-12,15,21,31H,13-14,16-17H2,1-2H3/t21-,24?/m0/s1
InChIKeyXCKIUQQGQSXLNW-XEGCMXMBSA-N
MW540.63 g/mol
LogP4.65
Rot. Bonds7

About 1,1,1-trifluoro-2-[4-[(2S)-2-[(4-methoxyphenyl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol

1,1,1-trifluoro-2-[4-[(2S)-2-[(4-methoxyphenyl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol (PubChem CID 149188809) has the molecular formula C25H27F3N2O4S2 and a molecular weight of 540.63 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-[4-[(2S)-2-[(4-methoxyphenyl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-2-[4-[(2S)-2-[(4-methoxyphenyl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol
PubChem CID149188809
Molecular FormulaC25H27F3N2O4S2
Molecular Weight540.63 g/mol
Exact Mass540.14
IUPAC Name1,1,1-trifluoro-2-[4-[(2S)-2-[(4-methoxyphenyl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol
SMILESCOc1ccc(C[C@H]2CN(S(=O)(=O)c3cccs3)CCN2c2ccc(C(C)(O)C(F)(F)F)cc2)cc1
InChIInChI=1S/C25H27F3N2O4S2/c1-24(31,25(26,27)28)19-7-9-20(10-8-19)30-14-13-29(36(32,33)23-4-3-15-35-23)17-21(30)16-18-5-11-22(34-2)12-6-18/h3-12,15,21,31H,13-14,16-17H2,1-2H3/t21-,24?/m0/s1
InChIKeyXCKIUQQGQSXLNW-XEGCMXMBSA-N
XLogP4.65
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.63
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

1,1,1-trifluoro-2-[4-[(2S)-2-[(4-fluorophenyl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol
CID 66582387
(2S)-2-[4-[(2S)-2-benzyl-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol
CID 66582389
(2R)-1,1,1-trifluoro-2-[4-[(2R)-2-[(3-fluorophenyl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol
CID 70655394
(2S)-1,1,1-trifluoro-2-[4-[(2S)-2-[(2-fluorophenyl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol
CID 66586137
1,1,1,3,3,3-hexafluoro-2-[4-[(2S)-2-[(4-methylphenyl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol;hydrochloride
CID 86670320
4-[[(2S)-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]phenol
CID 87058766
2-[4-[(2R)-2-(butoxymethyl)-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol
CID 66582953
2-[4-[2-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-ylmethyl)-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol
CID 77148383
1,1,1-trifluoro-2-[4-[(2S)-2-methyl-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol
CID 56932932
1-[[(2S)-4-thiophen-2-ylsulfonyl-1-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]piperidin-4-one
CID 66582674
(2R)-1,1,1-trifluoro-2-[4-[(2R)-2-(phenylsulfanylmethyl)-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol
CID 70655402
(2S)-2-[4-[(2S)-2-[(4,4-difluoropiperidin-1-yl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol
CID 66582744

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-2-[4-[(2S)-2-[(4-methoxyphenyl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol?
The IUPAC name of 1,1,1-trifluoro-2-[4-[(2S)-2-[(4-methoxyphenyl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol (CID 149188809) is 1,1,1-trifluoro-2-[4-[(2S)-2-[(4-methoxyphenyl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-2-[4-[(2S)-2-[(4-methoxyphenyl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-2-[4-[(2S)-2-[(4-methoxyphenyl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol is COc1ccc(C[C@H]2CN(S(=O)(=O)c3cccs3)CCN2c2ccc(C(C)(O)C(F)(F)F)cc2)cc1.
What is the InChIKey of 1,1,1-trifluoro-2-[4-[(2S)-2-[(4-methoxyphenyl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol?
The InChIKey is XCKIUQQGQSXLNW-XEGCMXMBSA-N. The full InChI is InChI=1S/C25H27F3N2O4S2/c1-24(31,25(26,27)28)19-7-9-20(10-8-19)30-14-13-29(36(32,33)23-4-3-15-35-23)17-21(30)16-18-5-11-22(34-2)12-6-18/h3-12,15,21,31H,13-14,16-17H2,1-2H3/t21-,24?/m0/s1.
What are the key properties of 1,1,1-trifluoro-2-[4-[(2S)-2-[(4-methoxyphenyl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol?
1,1,1-trifluoro-2-[4-[(2S)-2-[(4-methoxyphenyl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol has a molecular weight of 540.63 g/mol, XLogP of 4.65, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-2-[4-[(2S)-2-[(4-methoxyphenyl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol is sourced from PubChem (CID 149188809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).