2-[6-methyl-1-[[(2S)-4-thiophen-2-ylsulfonyl-1-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]piperidin-2-yl]acetaldehyde

C26H34F3N3O4S2 — CID 88878852

IUPAC2-[6-methyl-1-[[(2S)-4-thiophen-2-ylsulfonyl-1-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]piperidin-2-yl]acetaldehyde
SMILESCC1CCCC(CC=O)N1C[C@H]1CN(S(=O)(=O)c2cccs2)CCN1c1ccc([C@@](C)(O)C(F)(F)F)cc1
InChIInChI=1S/C26H34F3N3O4S2/c1-19-5-3-6-21(12-15-33)32(19)18-23-17-30(38(35,36)24-7-4-16-37-24)13-14-31(23)22-10-8-20(9-11-22)25(2,34)26(27,28)29/h4,7-11,15-16,19,21,23,34H,3,5-6,12-14,17-18H2,1-2H3/t19?,21?,23-,25-/m1/s1
InChIKeyHLMCRPGRAGGXEH-AQNJTLAZSA-N
MW573.70 g/mol
LogP4.23
Rot. Bonds8

About 2-[6-methyl-1-[[(2S)-4-thiophen-2-ylsulfonyl-1-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]piperidin-2-yl]acetaldehyde

2-[6-methyl-1-[[(2S)-4-thiophen-2-ylsulfonyl-1-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]piperidin-2-yl]acetaldehyde (PubChem CID 88878852) has the molecular formula C26H34F3N3O4S2 and a molecular weight of 573.70 g/mol. Its IUPAC name is 2-[6-methyl-1-[[(2S)-4-thiophen-2-ylsulfonyl-1-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]piperidin-2-yl]acetaldehyde.

Molecular Properties

Compound Name2-[6-methyl-1-[[(2S)-4-thiophen-2-ylsulfonyl-1-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]piperidin-2-yl]acetaldehyde
PubChem CID88878852
Molecular FormulaC26H34F3N3O4S2
Molecular Weight573.70 g/mol
Exact Mass573.19
IUPAC Name2-[6-methyl-1-[[(2S)-4-thiophen-2-ylsulfonyl-1-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]piperidin-2-yl]acetaldehyde
SMILESCC1CCCC(CC=O)N1C[C@H]1CN(S(=O)(=O)c2cccs2)CCN1c1ccc([C@@](C)(O)C(F)(F)F)cc1
InChIInChI=1S/C26H34F3N3O4S2/c1-19-5-3-6-21(12-15-33)32(19)18-23-17-30(38(35,36)24-7-4-16-37-24)13-14-31(23)22-10-8-20(9-11-22)25(2,34)26(27,28)29/h4,7-11,15-16,19,21,23,34H,3,5-6,12-14,17-18H2,1-2H3/t19?,21?,23-,25-/m1/s1
InChIKeyHLMCRPGRAGGXEH-AQNJTLAZSA-N
XLogP4.23
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.70
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[6-methyl-1-[[(2S)-4-thiophen-2-ylsulfonyl-1-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]piperidin-2-yl]acetaldehyde with MolForge

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Related Compounds

(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
(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
(5S)-9-[[(2S)-4-thiophen-2-ylsulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-2-yl]methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 66582931
1,1,1-trifluoro-2-[4-[(2S)-2-methyl-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol
CID 56932932
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
9-[[4-thiophen-2-ylsulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-2-yl]methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-one
CID 77148332
(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
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
(2S)-2-[4-[(2S)-2-benzyl-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol
CID 66582389
2-[4-[(2R)-2-(butoxymethyl)-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol
CID 66582953
(3S)-3-methyl-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 66583431

Frequently Asked Questions

What is the IUPAC name of 2-[6-methyl-1-[[(2S)-4-thiophen-2-ylsulfonyl-1-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]piperidin-2-yl]acetaldehyde?
The IUPAC name of 2-[6-methyl-1-[[(2S)-4-thiophen-2-ylsulfonyl-1-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]piperidin-2-yl]acetaldehyde (CID 88878852) is 2-[6-methyl-1-[[(2S)-4-thiophen-2-ylsulfonyl-1-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]piperidin-2-yl]acetaldehyde.
What is the SMILES notation for 2-[6-methyl-1-[[(2S)-4-thiophen-2-ylsulfonyl-1-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]piperidin-2-yl]acetaldehyde?
The canonical SMILES for 2-[6-methyl-1-[[(2S)-4-thiophen-2-ylsulfonyl-1-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]piperidin-2-yl]acetaldehyde is CC1CCCC(CC=O)N1C[C@H]1CN(S(=O)(=O)c2cccs2)CCN1c1ccc([C@@](C)(O)C(F)(F)F)cc1.
What is the InChIKey of 2-[6-methyl-1-[[(2S)-4-thiophen-2-ylsulfonyl-1-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]piperidin-2-yl]acetaldehyde?
The InChIKey is HLMCRPGRAGGXEH-AQNJTLAZSA-N. The full InChI is InChI=1S/C26H34F3N3O4S2/c1-19-5-3-6-21(12-15-33)32(19)18-23-17-30(38(35,36)24-7-4-16-37-24)13-14-31(23)22-10-8-20(9-11-22)25(2,34)26(27,28)29/h4,7-11,15-16,19,21,23,34H,3,5-6,12-14,17-18H2,1-2H3/t19?,21?,23-,25-/m1/s1.
What are the key properties of 2-[6-methyl-1-[[(2S)-4-thiophen-2-ylsulfonyl-1-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]piperidin-2-yl]acetaldehyde?
2-[6-methyl-1-[[(2S)-4-thiophen-2-ylsulfonyl-1-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]piperidin-2-yl]acetaldehyde has a molecular weight of 573.70 g/mol, XLogP of 4.23, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-methyl-1-[[(2S)-4-thiophen-2-ylsulfonyl-1-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]piperidin-2-yl]acetaldehyde is sourced from PubChem (CID 88878852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).