3-(3-methylsulfonylphenyl)-1-[(2S)-3,3,3-trifluoro-2-[(2S)-1,1,1-trifluoro-3-[3-(3-methylsulfonylphenyl)piperidin-1-yl]propan-2-yl]oxypropyl]piperidine;hydrochloride

C30H39ClF6N2O5S2 — CID 142768118

IUPAC3-(3-methylsulfonylphenyl)-1-[(2S)-3,3,3-trifluoro-2-[(2S)-1,1,1-trifluoro-3-[3-(3-methylsulfonylphenyl)piperidin-1-yl]propan-2-yl]oxypropyl]piperidine;hydrochloride
SMILESCS(=O)(=O)c1cccc(C2CCCN(C[C@H](O[C@@H](CN3CCCC(c4cccc(S(C)(=O)=O)c4)C3)C(F)(F)F)C(F)(F)F)C2)c1.Cl
InChIInChI=1S/C30H38F6N2O5S2.ClH/c1-44(39,40)25-11-3-7-21(15-25)23-9-5-13-37(17-23)19-27(29(31,32)33)43-28(30(34,35)36)20-38-14-6-10-24(18-38)22-8-4-12-26(16-22)45(2,41)42;/h3-4,7-8,11-12,15-16,23-24,27-28H,5-6,9-10,13-14,17-20H2,1-2H3;1H/t23?,24?,27-,28-;/m0./s1
InChIKeyOCQXXGKUYLUYJT-SYZFIBEUSA-N
MW721.23 g/mol
LogP5.85
Rot. Bonds10

About 3-(3-methylsulfonylphenyl)-1-[(2S)-3,3,3-trifluoro-2-[(2S)-1,1,1-trifluoro-3-[3-(3-methylsulfonylphenyl)piperidin-1-yl]propan-2-yl]oxypropyl]piperidine;hydrochloride

3-(3-methylsulfonylphenyl)-1-[(2S)-3,3,3-trifluoro-2-[(2S)-1,1,1-trifluoro-3-[3-(3-methylsulfonylphenyl)piperidin-1-yl]propan-2-yl]oxypropyl]piperidine;hydrochloride (PubChem CID 142768118) has the molecular formula C30H39ClF6N2O5S2 and a molecular weight of 721.23 g/mol. Its IUPAC name is 3-(3-methylsulfonylphenyl)-1-[(2S)-3,3,3-trifluoro-2-[(2S)-1,1,1-trifluoro-3-[3-(3-methylsulfonylphenyl)piperidin-1-yl]propan-2-yl]oxypropyl]piperidine;hydrochloride.

Molecular Properties

Compound Name3-(3-methylsulfonylphenyl)-1-[(2S)-3,3,3-trifluoro-2-[(2S)-1,1,1-trifluoro-3-[3-(3-methylsulfonylphenyl)piperidin-1-yl]propan-2-yl]oxypropyl]piperidine;hydrochloride
PubChem CID142768118
Molecular FormulaC30H39ClF6N2O5S2
Molecular Weight721.23 g/mol
Exact Mass720.19
IUPAC Name3-(3-methylsulfonylphenyl)-1-[(2S)-3,3,3-trifluoro-2-[(2S)-1,1,1-trifluoro-3-[3-(3-methylsulfonylphenyl)piperidin-1-yl]propan-2-yl]oxypropyl]piperidine;hydrochloride
SMILESCS(=O)(=O)c1cccc(C2CCCN(C[C@H](O[C@@H](CN3CCCC(c4cccc(S(C)(=O)=O)c4)C3)C(F)(F)F)C(F)(F)F)C2)c1.Cl
InChIInChI=1S/C30H38F6N2O5S2.ClH/c1-44(39,40)25-11-3-7-21(15-25)23-9-5-13-37(17-23)19-27(29(31,32)33)43-28(30(34,35)36)20-38-14-6-10-24(18-38)22-8-4-12-26(16-22)45(2,41)42;/h3-4,7-8,11-12,15-16,23-24,27-28H,5-6,9-10,13-14,17-20H2,1-2H3;1H/t23?,24?,27-,28-;/m0./s1
InChIKeyOCQXXGKUYLUYJT-SYZFIBEUSA-N
XLogP5.85
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.23
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methylsulfonylphenyl)-1-[(2S)-3,3,3-trifluoro-2-[(2S)-1,1,1-trifluoro-3-[3-(3-methylsulfonylphenyl)piperidin-1-yl]propan-2-yl]oxypropyl]piperidine;hydrochloride?
The IUPAC name of 3-(3-methylsulfonylphenyl)-1-[(2S)-3,3,3-trifluoro-2-[(2S)-1,1,1-trifluoro-3-[3-(3-methylsulfonylphenyl)piperidin-1-yl]propan-2-yl]oxypropyl]piperidine;hydrochloride (CID 142768118) is 3-(3-methylsulfonylphenyl)-1-[(2S)-3,3,3-trifluoro-2-[(2S)-1,1,1-trifluoro-3-[3-(3-methylsulfonylphenyl)piperidin-1-yl]propan-2-yl]oxypropyl]piperidine;hydrochloride.
What is the SMILES notation for 3-(3-methylsulfonylphenyl)-1-[(2S)-3,3,3-trifluoro-2-[(2S)-1,1,1-trifluoro-3-[3-(3-methylsulfonylphenyl)piperidin-1-yl]propan-2-yl]oxypropyl]piperidine;hydrochloride?
The canonical SMILES for 3-(3-methylsulfonylphenyl)-1-[(2S)-3,3,3-trifluoro-2-[(2S)-1,1,1-trifluoro-3-[3-(3-methylsulfonylphenyl)piperidin-1-yl]propan-2-yl]oxypropyl]piperidine;hydrochloride is CS(=O)(=O)c1cccc(C2CCCN(C[C@H](O[C@@H](CN3CCCC(c4cccc(S(C)(=O)=O)c4)C3)C(F)(F)F)C(F)(F)F)C2)c1.Cl.
What is the InChIKey of 3-(3-methylsulfonylphenyl)-1-[(2S)-3,3,3-trifluoro-2-[(2S)-1,1,1-trifluoro-3-[3-(3-methylsulfonylphenyl)piperidin-1-yl]propan-2-yl]oxypropyl]piperidine;hydrochloride?
The InChIKey is OCQXXGKUYLUYJT-SYZFIBEUSA-N. The full InChI is InChI=1S/C30H38F6N2O5S2.ClH/c1-44(39,40)25-11-3-7-21(15-25)23-9-5-13-37(17-23)19-27(29(31,32)33)43-28(30(34,35)36)20-38-14-6-10-24(18-38)22-8-4-12-26(16-22)45(2,41)42;/h3-4,7-8,11-12,15-16,23-24,27-28H,5-6,9-10,13-14,17-20H2,1-2H3;1H/t23?,24?,27-,28-;/m0./s1.
What are the key properties of 3-(3-methylsulfonylphenyl)-1-[(2S)-3,3,3-trifluoro-2-[(2S)-1,1,1-trifluoro-3-[3-(3-methylsulfonylphenyl)piperidin-1-yl]propan-2-yl]oxypropyl]piperidine;hydrochloride?
3-(3-methylsulfonylphenyl)-1-[(2S)-3,3,3-trifluoro-2-[(2S)-1,1,1-trifluoro-3-[3-(3-methylsulfonylphenyl)piperidin-1-yl]propan-2-yl]oxypropyl]piperidine;hydrochloride has a molecular weight of 721.23 g/mol, XLogP of 5.85, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylsulfonylphenyl)-1-[(2S)-3,3,3-trifluoro-2-[(2S)-1,1,1-trifluoro-3-[3-(3-methylsulfonylphenyl)piperidin-1-yl]propan-2-yl]oxypropyl]piperidine;hydrochloride is sourced from PubChem (CID 142768118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).