(2S)-1-[4-(2-methoxyphenyl)piperidin-1-ium-1-yl]-3-[3-[3-(2-piperidin-1-ium-1-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-ium-1-yl]propan-2-ol

C35H49F3N5O2S+3 — CID 166612052

IUPAC(2S)-1-[4-(2-methoxyphenyl)piperidin-1-ium-1-yl]-3-[3-[3-(2-piperidin-1-ium-1-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-ium-1-yl]propan-2-ol
SMILESCOc1ccccc1C1CC[NH+](C[C@H](O)Cn2nc(-c3ccc(C(F)(F)F)c(SCC[NH+]4CCCCC4)c3)c3c2CC[NH2+]C3)CC1
InChIInChI=1S/C35H46F3N5O2S/c1-45-32-8-4-3-7-28(32)25-12-17-42(18-13-25)23-27(44)24-43-31-11-14-39-22-29(31)34(40-43)26-9-10-30(35(36,37)38)33(21-26)46-20-19-41-15-5-2-6-16-41/h3-4,7-10,21,25,27,39,44H,2,5-6,11-20,22-24H2,1H3/p+3/t27-/m0/s1
InChIKeyVEQXQVUVDISNGH-MHZLTWQESA-Q
MW660.87 g/mol
LogP2.18
Rot. Bonds11

About (2S)-1-[4-(2-methoxyphenyl)piperidin-1-ium-1-yl]-3-[3-[3-(2-piperidin-1-ium-1-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-ium-1-yl]propan-2-ol

(2S)-1-[4-(2-methoxyphenyl)piperidin-1-ium-1-yl]-3-[3-[3-(2-piperidin-1-ium-1-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-ium-1-yl]propan-2-ol (PubChem CID 166612052) has the molecular formula C35H49F3N5O2S+3 and a molecular weight of 660.87 g/mol. Its IUPAC name is (2S)-1-[4-(2-methoxyphenyl)piperidin-1-ium-1-yl]-3-[3-[3-(2-piperidin-1-ium-1-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-ium-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[4-(2-methoxyphenyl)piperidin-1-ium-1-yl]-3-[3-[3-(2-piperidin-1-ium-1-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-ium-1-yl]propan-2-ol
PubChem CID166612052
Molecular FormulaC35H49F3N5O2S+3
Molecular Weight660.87 g/mol
Exact Mass660.35
IUPAC Name(2S)-1-[4-(2-methoxyphenyl)piperidin-1-ium-1-yl]-3-[3-[3-(2-piperidin-1-ium-1-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-ium-1-yl]propan-2-ol
SMILESCOc1ccccc1C1CC[NH+](C[C@H](O)Cn2nc(-c3ccc(C(F)(F)F)c(SCC[NH+]4CCCCC4)c3)c3c2CC[NH2+]C3)CC1
InChIInChI=1S/C35H46F3N5O2S/c1-45-32-8-4-3-7-28(32)25-12-17-42(18-13-25)23-27(44)24-43-31-11-14-39-22-29(31)34(40-43)26-9-10-30(35(36,37)38)33(21-26)46-20-19-41-15-5-2-6-16-41/h3-4,7-10,21,25,27,39,44H,2,5-6,11-20,22-24H2,1H3/p+3/t27-/m0/s1
InChIKeyVEQXQVUVDISNGH-MHZLTWQESA-Q
XLogP2.18
TPSA72.77 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500660.87
LogP ≤ 52.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2S)-1-[4-(2-methoxyphenyl)piperidin-1-ium-1-yl]-3-[3-[3-(2-piperidin-1-ium-1-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-ium-1-yl]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-(2-methoxyphenyl)piperidin-1-ium-1-yl]-3-[3-[3-(2-piperidin-1-ium-1-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-ium-1-yl]propan-2-ol?
The IUPAC name of (2S)-1-[4-(2-methoxyphenyl)piperidin-1-ium-1-yl]-3-[3-[3-(2-piperidin-1-ium-1-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-ium-1-yl]propan-2-ol (CID 166612052) is (2S)-1-[4-(2-methoxyphenyl)piperidin-1-ium-1-yl]-3-[3-[3-(2-piperidin-1-ium-1-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-ium-1-yl]propan-2-ol.
What is the SMILES notation for (2S)-1-[4-(2-methoxyphenyl)piperidin-1-ium-1-yl]-3-[3-[3-(2-piperidin-1-ium-1-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-ium-1-yl]propan-2-ol?
The canonical SMILES for (2S)-1-[4-(2-methoxyphenyl)piperidin-1-ium-1-yl]-3-[3-[3-(2-piperidin-1-ium-1-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-ium-1-yl]propan-2-ol is COc1ccccc1C1CC[NH+](C[C@H](O)Cn2nc(-c3ccc(C(F)(F)F)c(SCC[NH+]4CCCCC4)c3)c3c2CC[NH2+]C3)CC1.
What is the InChIKey of (2S)-1-[4-(2-methoxyphenyl)piperidin-1-ium-1-yl]-3-[3-[3-(2-piperidin-1-ium-1-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-ium-1-yl]propan-2-ol?
The InChIKey is VEQXQVUVDISNGH-MHZLTWQESA-Q. The full InChI is InChI=1S/C35H46F3N5O2S/c1-45-32-8-4-3-7-28(32)25-12-17-42(18-13-25)23-27(44)24-43-31-11-14-39-22-29(31)34(40-43)26-9-10-30(35(36,37)38)33(21-26)46-20-19-41-15-5-2-6-16-41/h3-4,7-10,21,25,27,39,44H,2,5-6,11-20,22-24H2,1H3/p+3/t27-/m0/s1.
What are the key properties of (2S)-1-[4-(2-methoxyphenyl)piperidin-1-ium-1-yl]-3-[3-[3-(2-piperidin-1-ium-1-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-ium-1-yl]propan-2-ol?
(2S)-1-[4-(2-methoxyphenyl)piperidin-1-ium-1-yl]-3-[3-[3-(2-piperidin-1-ium-1-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-ium-1-yl]propan-2-ol has a molecular weight of 660.87 g/mol, XLogP of 2.18, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-(2-methoxyphenyl)piperidin-1-ium-1-yl]-3-[3-[3-(2-piperidin-1-ium-1-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-ium-1-yl]propan-2-ol is sourced from PubChem (CID 166612052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).