3-propan-2-yl-4-[[(2S)-4-thiophen-2-ylsulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-2-yl]methyl]piperazin-2-one

C25H33F3N4O4S2 — CID 56932677

IUPAC3-propan-2-yl-4-[[(2S)-4-thiophen-2-ylsulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-2-yl]methyl]piperazin-2-one
SMILESCC(C)C1C(=O)NCCN1C[C@H]1CN(S(=O)(=O)c2cccs2)CCN1c1ccc(C(C)(O)C(F)(F)F)cc1
InChIInChI=1S/C25H33F3N4O4S2/c1-17(2)22-23(33)29-10-11-30(22)15-20-16-31(38(35,36)21-5-4-14-37-21)12-13-32(20)19-8-6-18(7-9-19)24(3,34)25(26,27)28/h4-9,14,17,20,22,34H,10-13,15-16H2,1-3H3,(H,29,33)/t20-,22?,24?/m0/s1
InChIKeyMEEATLRMXGMVAW-INVBSJAUSA-N
MW574.69 g/mol
LogP2.85
Rot. Bonds7

About 3-propan-2-yl-4-[[(2S)-4-thiophen-2-ylsulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-2-yl]methyl]piperazin-2-one

3-propan-2-yl-4-[[(2S)-4-thiophen-2-ylsulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-2-yl]methyl]piperazin-2-one (PubChem CID 56932677) has the molecular formula C25H33F3N4O4S2 and a molecular weight of 574.69 g/mol. Its IUPAC name is 3-propan-2-yl-4-[[(2S)-4-thiophen-2-ylsulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-2-yl]methyl]piperazin-2-one.

Molecular Properties

Compound Name3-propan-2-yl-4-[[(2S)-4-thiophen-2-ylsulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-2-yl]methyl]piperazin-2-one
PubChem CID56932677
Molecular FormulaC25H33F3N4O4S2
Molecular Weight574.69 g/mol
Exact Mass574.19
IUPAC Name3-propan-2-yl-4-[[(2S)-4-thiophen-2-ylsulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-2-yl]methyl]piperazin-2-one
SMILESCC(C)C1C(=O)NCCN1C[C@H]1CN(S(=O)(=O)c2cccs2)CCN1c1ccc(C(C)(O)C(F)(F)F)cc1
InChIInChI=1S/C25H33F3N4O4S2/c1-17(2)22-23(33)29-10-11-30(22)15-20-16-31(38(35,36)21-5-4-14-37-21)12-13-32(20)19-8-6-18(7-9-19)24(3,34)25(26,27)28/h4-9,14,17,20,22,34H,10-13,15-16H2,1-3H3,(H,29,33)/t20-,22?,24?/m0/s1
InChIKeyMEEATLRMXGMVAW-INVBSJAUSA-N
XLogP2.85
TPSA93.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.69
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-4-[[(2S)-4-thiophen-2-ylsulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-2-yl]methyl]piperazin-2-one?
The IUPAC name of 3-propan-2-yl-4-[[(2S)-4-thiophen-2-ylsulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-2-yl]methyl]piperazin-2-one (CID 56932677) is 3-propan-2-yl-4-[[(2S)-4-thiophen-2-ylsulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-2-yl]methyl]piperazin-2-one.
What is the SMILES notation for 3-propan-2-yl-4-[[(2S)-4-thiophen-2-ylsulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-2-yl]methyl]piperazin-2-one?
The canonical SMILES for 3-propan-2-yl-4-[[(2S)-4-thiophen-2-ylsulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-2-yl]methyl]piperazin-2-one is CC(C)C1C(=O)NCCN1C[C@H]1CN(S(=O)(=O)c2cccs2)CCN1c1ccc(C(C)(O)C(F)(F)F)cc1.
What is the InChIKey of 3-propan-2-yl-4-[[(2S)-4-thiophen-2-ylsulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-2-yl]methyl]piperazin-2-one?
The InChIKey is MEEATLRMXGMVAW-INVBSJAUSA-N. The full InChI is InChI=1S/C25H33F3N4O4S2/c1-17(2)22-23(33)29-10-11-30(22)15-20-16-31(38(35,36)21-5-4-14-37-21)12-13-32(20)19-8-6-18(7-9-19)24(3,34)25(26,27)28/h4-9,14,17,20,22,34H,10-13,15-16H2,1-3H3,(H,29,33)/t20-,22?,24?/m0/s1.
What are the key properties of 3-propan-2-yl-4-[[(2S)-4-thiophen-2-ylsulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-2-yl]methyl]piperazin-2-one?
3-propan-2-yl-4-[[(2S)-4-thiophen-2-ylsulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-2-yl]methyl]piperazin-2-one has a molecular weight of 574.69 g/mol, XLogP of 2.85, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-4-[[(2S)-4-thiophen-2-ylsulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-2-yl]methyl]piperazin-2-one is sourced from PubChem (CID 56932677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).