1,1,3-trifluoro-2-[4-[(2S)-2-[[(2S)-2-methylmorpholin-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol

C23H30F3N3O4S2 — CID 66582743

IUPAC1,1,3-trifluoro-2-[4-[(2S)-2-[[(2S)-2-methylmorpholin-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol
SMILESC[C@H]1CN(C[C@H]2CN(S(=O)(=O)c3cccs3)CCN2c2ccc(C(O)(CF)C(F)F)cc2)CCO1
InChIInChI=1S/C23H30F3N3O4S2/c1-17-13-27(10-11-33-17)14-20-15-28(35(31,32)21-3-2-12-34-21)8-9-29(20)19-6-4-18(5-7-19)23(30,16-24)22(25)26/h2-7,12,17,20,22,30H,8-11,13-16H2,1H3/t17-,20-,23?/m0/s1
InChIKeyLMCAFVUTOINMOW-BAOGEJLYSA-N
MW533.64 g/mol
LogP2.77
Rot. Bonds8

About 1,1,3-trifluoro-2-[4-[(2S)-2-[[(2S)-2-methylmorpholin-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol

1,1,3-trifluoro-2-[4-[(2S)-2-[[(2S)-2-methylmorpholin-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol (PubChem CID 66582743) has the molecular formula C23H30F3N3O4S2 and a molecular weight of 533.64 g/mol. Its IUPAC name is 1,1,3-trifluoro-2-[4-[(2S)-2-[[(2S)-2-methylmorpholin-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol.

Molecular Properties

Compound Name1,1,3-trifluoro-2-[4-[(2S)-2-[[(2S)-2-methylmorpholin-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol
PubChem CID66582743
Molecular FormulaC23H30F3N3O4S2
Molecular Weight533.64 g/mol
Exact Mass533.16
IUPAC Name1,1,3-trifluoro-2-[4-[(2S)-2-[[(2S)-2-methylmorpholin-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol
SMILESC[C@H]1CN(C[C@H]2CN(S(=O)(=O)c3cccs3)CCN2c2ccc(C(O)(CF)C(F)F)cc2)CCO1
InChIInChI=1S/C23H30F3N3O4S2/c1-17-13-27(10-11-33-17)14-20-15-28(35(31,32)21-3-2-12-34-21)8-9-29(20)19-6-4-18(5-7-19)23(30,16-24)22(25)26/h2-7,12,17,20,22,30H,8-11,13-16H2,1H3/t17-,20-,23?/m0/s1
InChIKeyLMCAFVUTOINMOW-BAOGEJLYSA-N
XLogP2.77
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.64
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1,1,1-trifluoro-2-[4-[(2S)-2-[[(2S)-2-methylmorpholin-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol
CID 66582939
1,1,3-trifluoro-2-[4-[(2R)-2-(oxan-4-ylmethyl)-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol
CID 66582345
[4-[[4-thiophen-2-ylsulfonyl-1-[4-(1,1,1-trifluoropropan-2-yl)phenyl]piperazin-2-yl]methyl]morpholin-2-yl]methanol
CID 123275202
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-[[(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
(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
(3S)-1-[[(2S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]piperidin-3-ol
CID 70659490
4-[(2S)-2-[[(2S)-2-(hydroxymethyl)morpholin-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenol
CID 66582683
2-[4-[(2S)-2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol
CID 66582451
1,1,1-trifluoro-2-[4-[(2S)-4-thiophen-2-ylsulfonyl-2-[[(3R)-3-(trifluoromethyl)piperazin-1-yl]methyl]piperazin-1-yl]phenyl]propan-2-ol
CID 87058566
4-[[(2S)-4-thiophen-2-ylsulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]piperazin-2-one
CID 66582962
(2R)-2-[4-[(2S)-2-[(2,6-dimethylpiperidin-1-yl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol
CID 66583400

Frequently Asked Questions

What is the IUPAC name of 1,1,3-trifluoro-2-[4-[(2S)-2-[[(2S)-2-methylmorpholin-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol?
The IUPAC name of 1,1,3-trifluoro-2-[4-[(2S)-2-[[(2S)-2-methylmorpholin-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol (CID 66582743) is 1,1,3-trifluoro-2-[4-[(2S)-2-[[(2S)-2-methylmorpholin-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol.
What is the SMILES notation for 1,1,3-trifluoro-2-[4-[(2S)-2-[[(2S)-2-methylmorpholin-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol?
The canonical SMILES for 1,1,3-trifluoro-2-[4-[(2S)-2-[[(2S)-2-methylmorpholin-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol is C[C@H]1CN(C[C@H]2CN(S(=O)(=O)c3cccs3)CCN2c2ccc(C(O)(CF)C(F)F)cc2)CCO1.
What is the InChIKey of 1,1,3-trifluoro-2-[4-[(2S)-2-[[(2S)-2-methylmorpholin-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol?
The InChIKey is LMCAFVUTOINMOW-BAOGEJLYSA-N. The full InChI is InChI=1S/C23H30F3N3O4S2/c1-17-13-27(10-11-33-17)14-20-15-28(35(31,32)21-3-2-12-34-21)8-9-29(20)19-6-4-18(5-7-19)23(30,16-24)22(25)26/h2-7,12,17,20,22,30H,8-11,13-16H2,1H3/t17-,20-,23?/m0/s1.
What are the key properties of 1,1,3-trifluoro-2-[4-[(2S)-2-[[(2S)-2-methylmorpholin-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol?
1,1,3-trifluoro-2-[4-[(2S)-2-[[(2S)-2-methylmorpholin-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol has a molecular weight of 533.64 g/mol, XLogP of 2.77, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3-trifluoro-2-[4-[(2S)-2-[[(2S)-2-methylmorpholin-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol is sourced from PubChem (CID 66582743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).