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

C35H46F3N5O2S — CID 69080321

IUPAC1-[4-(4-methoxyphenyl)piperidin-1-yl]-3-[3-[3-(2-piperidin-1-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propan-2-ol
SMILESCOc1ccc(C2CCN(CC(O)Cn3nc(-c4ccc(C(F)(F)F)c(SCCN5CCCCC5)c4)c4c3CCNC4)CC2)cc1
InChIInChI=1S/C35H46F3N5O2S/c1-45-29-8-5-25(6-9-29)26-12-17-42(18-13-26)23-28(44)24-43-32-11-14-39-22-30(32)34(40-43)27-7-10-31(35(36,37)38)33(21-27)46-20-19-41-15-3-2-4-16-41/h5-10,21,26,28,39,44H,2-4,11-20,22-24H2,1H3
InChIKeyNVVVWZBJYJLXSS-UHFFFAOYSA-N
MW657.85 g/mol
LogP6.04
Rot. Bonds11

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

1-[4-(4-methoxyphenyl)piperidin-1-yl]-3-[3-[3-(2-piperidin-1-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propan-2-ol (PubChem CID 69080321) has the molecular formula C35H46F3N5O2S and a molecular weight of 657.85 g/mol. Its IUPAC name is 1-[4-(4-methoxyphenyl)piperidin-1-yl]-3-[3-[3-(2-piperidin-1-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propan-2-ol.

Molecular Properties

Compound Name1-[4-(4-methoxyphenyl)piperidin-1-yl]-3-[3-[3-(2-piperidin-1-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propan-2-ol
PubChem CID69080321
Molecular FormulaC35H46F3N5O2S
Molecular Weight657.85 g/mol
Exact Mass657.33
IUPAC Name1-[4-(4-methoxyphenyl)piperidin-1-yl]-3-[3-[3-(2-piperidin-1-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propan-2-ol
SMILESCOc1ccc(C2CCN(CC(O)Cn3nc(-c4ccc(C(F)(F)F)c(SCCN5CCCCC5)c4)c4c3CCNC4)CC2)cc1
InChIInChI=1S/C35H46F3N5O2S/c1-45-29-8-5-25(6-9-29)26-12-17-42(18-13-26)23-28(44)24-43-32-11-14-39-22-30(32)34(40-43)27-7-10-31(35(36,37)38)33(21-27)46-20-19-41-15-3-2-4-16-41/h5-10,21,26,28,39,44H,2-4,11-20,22-24H2,1H3
InChIKeyNVVVWZBJYJLXSS-UHFFFAOYSA-N
XLogP6.04
TPSA65.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.85
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methoxyphenyl)piperidin-1-yl]-3-[3-[3-(2-piperidin-1-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propan-2-ol?
The IUPAC name of 1-[4-(4-methoxyphenyl)piperidin-1-yl]-3-[3-[3-(2-piperidin-1-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propan-2-ol (CID 69080321) is 1-[4-(4-methoxyphenyl)piperidin-1-yl]-3-[3-[3-(2-piperidin-1-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propan-2-ol.
What is the SMILES notation for 1-[4-(4-methoxyphenyl)piperidin-1-yl]-3-[3-[3-(2-piperidin-1-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propan-2-ol?
The canonical SMILES for 1-[4-(4-methoxyphenyl)piperidin-1-yl]-3-[3-[3-(2-piperidin-1-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propan-2-ol is COc1ccc(C2CCN(CC(O)Cn3nc(-c4ccc(C(F)(F)F)c(SCCN5CCCCC5)c4)c4c3CCNC4)CC2)cc1.
What is the InChIKey of 1-[4-(4-methoxyphenyl)piperidin-1-yl]-3-[3-[3-(2-piperidin-1-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propan-2-ol?
The InChIKey is NVVVWZBJYJLXSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46F3N5O2S/c1-45-29-8-5-25(6-9-29)26-12-17-42(18-13-26)23-28(44)24-43-32-11-14-39-22-30(32)34(40-43)27-7-10-31(35(36,37)38)33(21-27)46-20-19-41-15-3-2-4-16-41/h5-10,21,26,28,39,44H,2-4,11-20,22-24H2,1H3.
What are the key properties of 1-[4-(4-methoxyphenyl)piperidin-1-yl]-3-[3-[3-(2-piperidin-1-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propan-2-ol?
1-[4-(4-methoxyphenyl)piperidin-1-yl]-3-[3-[3-(2-piperidin-1-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propan-2-ol has a molecular weight of 657.85 g/mol, XLogP of 6.04, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methoxyphenyl)piperidin-1-yl]-3-[3-[3-(2-piperidin-1-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propan-2-ol is sourced from PubChem (CID 69080321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).