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

C34H42F6N6OS — CID 87682946

IUPAC1-[3-[3-(2-piperidin-1-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol
SMILESOC(CN1CCN(c2cccc(C(F)(F)F)c2)CC1)Cn1nc(-c2ccc(C(F)(F)F)c(SCCN3CCCCC3)c2)c2c1CCNC2
InChIInChI=1S/C34H42F6N6OS/c35-33(36,37)25-5-4-6-26(20-25)45-15-13-44(14-16-45)22-27(47)23-46-30-9-10-41-21-28(30)32(42-46)24-7-8-29(34(38,39)40)31(19-24)48-18-17-43-11-2-1-3-12-43/h4-8,19-20,27,41,47H,1-3,9-18,21-23H2
InChIKeyPMFWZXBJTYKFRN-UHFFFAOYSA-N
MW696.81 g/mol
LogP5.99
Rot. Bonds10

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

1-[3-[3-(2-piperidin-1-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol (PubChem CID 87682946) has the molecular formula C34H42F6N6OS and a molecular weight of 696.81 g/mol. Its IUPAC name is 1-[3-[3-(2-piperidin-1-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol.

Molecular Properties

Compound Name1-[3-[3-(2-piperidin-1-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol
PubChem CID87682946
Molecular FormulaC34H42F6N6OS
Molecular Weight696.81 g/mol
Exact Mass696.30
IUPAC Name1-[3-[3-(2-piperidin-1-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol
SMILESOC(CN1CCN(c2cccc(C(F)(F)F)c2)CC1)Cn1nc(-c2ccc(C(F)(F)F)c(SCCN3CCCCC3)c2)c2c1CCNC2
InChIInChI=1S/C34H42F6N6OS/c35-33(36,37)25-5-4-6-26(20-25)45-15-13-44(14-16-45)22-27(47)23-46-30-9-10-41-21-28(30)32(42-46)24-7-8-29(34(38,39)40)31(19-24)48-18-17-43-11-2-1-3-12-43/h4-8,19-20,27,41,47H,1-3,9-18,21-23H2
InChIKeyPMFWZXBJTYKFRN-UHFFFAOYSA-N
XLogP5.99
TPSA59.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.81
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(2-piperidin-1-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol?
The IUPAC name of 1-[3-[3-(2-piperidin-1-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol (CID 87682946) is 1-[3-[3-(2-piperidin-1-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol.
What is the SMILES notation for 1-[3-[3-(2-piperidin-1-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol?
The canonical SMILES for 1-[3-[3-(2-piperidin-1-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol is OC(CN1CCN(c2cccc(C(F)(F)F)c2)CC1)Cn1nc(-c2ccc(C(F)(F)F)c(SCCN3CCCCC3)c2)c2c1CCNC2.
What is the InChIKey of 1-[3-[3-(2-piperidin-1-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol?
The InChIKey is PMFWZXBJTYKFRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42F6N6OS/c35-33(36,37)25-5-4-6-26(20-25)45-15-13-44(14-16-45)22-27(47)23-46-30-9-10-41-21-28(30)32(42-46)24-7-8-29(34(38,39)40)31(19-24)48-18-17-43-11-2-1-3-12-43/h4-8,19-20,27,41,47H,1-3,9-18,21-23H2.
What are the key properties of 1-[3-[3-(2-piperidin-1-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol?
1-[3-[3-(2-piperidin-1-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol has a molecular weight of 696.81 g/mol, XLogP of 5.99, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(2-piperidin-1-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol is sourced from PubChem (CID 87682946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).