2-[4-[(2R)-2-(butoxymethyl)-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol

C22H29F3N2O4S2 — CID 66582953

IUPAC2-[4-[(2R)-2-(butoxymethyl)-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol
SMILESCCCCOC[C@H]1CN(S(=O)(=O)c2cccs2)CCN1c1ccc(C(C)(O)C(F)(F)F)cc1
InChIInChI=1S/C22H29F3N2O4S2/c1-3-4-13-31-16-19-15-26(33(29,30)20-6-5-14-32-20)11-12-27(19)18-9-7-17(8-10-18)21(2,28)22(23,24)25/h5-10,14,19,28H,3-4,11-13,15-16H2,1-2H3/t19-,21?/m1/s1
InChIKeyPOPMCECYAJLFFG-YMBRHYMPSA-N
MW506.61 g/mol
LogP4.21
Rot. Bonds9

About 2-[4-[(2R)-2-(butoxymethyl)-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol

2-[4-[(2R)-2-(butoxymethyl)-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol (PubChem CID 66582953) has the molecular formula C22H29F3N2O4S2 and a molecular weight of 506.61 g/mol. Its IUPAC name is 2-[4-[(2R)-2-(butoxymethyl)-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name2-[4-[(2R)-2-(butoxymethyl)-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol
PubChem CID66582953
Molecular FormulaC22H29F3N2O4S2
Molecular Weight506.61 g/mol
Exact Mass506.15
IUPAC Name2-[4-[(2R)-2-(butoxymethyl)-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol
SMILESCCCCOC[C@H]1CN(S(=O)(=O)c2cccs2)CCN1c1ccc(C(C)(O)C(F)(F)F)cc1
InChIInChI=1S/C22H29F3N2O4S2/c1-3-4-13-31-16-19-15-26(33(29,30)20-6-5-14-32-20)11-12-27(19)18-9-7-17(8-10-18)21(2,28)22(23,24)25/h5-10,14,19,28H,3-4,11-13,15-16H2,1-2H3/t19-,21?/m1/s1
InChIKeyPOPMCECYAJLFFG-YMBRHYMPSA-N
XLogP4.21
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.61
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1,1,1-trifluoro-2-[4-[(2S)-2-[(4-methoxyphenyl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol
CID 149188809
(2S)-2-[4-[(2S)-2-benzyl-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol
CID 66582389
(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
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-[(4-fluorophenyl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol
CID 66582387
(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-trifluoro-2-[4-[(2S)-2-methyl-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol
CID 56932932
(2S)-N-[[(2S)-4-thiophen-2-ylsulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]butane-2-sulfonamide
CID 70655444
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
2-methyl-2-[[4-thiophen-2-ylsulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-2-yl]methylamino]propanenitrile
CID 77148486

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2R)-2-(butoxymethyl)-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 2-[4-[(2R)-2-(butoxymethyl)-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol (CID 66582953) is 2-[4-[(2R)-2-(butoxymethyl)-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 2-[4-[(2R)-2-(butoxymethyl)-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 2-[4-[(2R)-2-(butoxymethyl)-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol is CCCCOC[C@H]1CN(S(=O)(=O)c2cccs2)CCN1c1ccc(C(C)(O)C(F)(F)F)cc1.
What is the InChIKey of 2-[4-[(2R)-2-(butoxymethyl)-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol?
The InChIKey is POPMCECYAJLFFG-YMBRHYMPSA-N. The full InChI is InChI=1S/C22H29F3N2O4S2/c1-3-4-13-31-16-19-15-26(33(29,30)20-6-5-14-32-20)11-12-27(19)18-9-7-17(8-10-18)21(2,28)22(23,24)25/h5-10,14,19,28H,3-4,11-13,15-16H2,1-2H3/t19-,21?/m1/s1.
What are the key properties of 2-[4-[(2R)-2-(butoxymethyl)-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol?
2-[4-[(2R)-2-(butoxymethyl)-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol has a molecular weight of 506.61 g/mol, XLogP of 4.21, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2R)-2-(butoxymethyl)-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 66582953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).