1,1,1-trifluoro-3-[4-[[4-(6-fluoro-1H-indol-3-yl)pyrazol-1-yl]methyl]piperidin-1-yl]propan-2-ol

C20H22F4N4O — CID 118060182

IUPAC1,1,1-trifluoro-3-[4-[[4-(6-fluoro-1H-indol-3-yl)pyrazol-1-yl]methyl]piperidin-1-yl]propan-2-ol
SMILESOC(CN1CCC(Cn2cc(-c3c[nH]c4cc(F)ccc34)cn2)CC1)C(F)(F)F
InChIInChI=1S/C20H22F4N4O/c21-15-1-2-16-17(9-25-18(16)7-15)14-8-26-28(11-14)10-13-3-5-27(6-4-13)12-19(29)20(22,23)24/h1-2,7-9,11,13,19,25,29H,3-6,10,12H2
InChIKeyQILOTLBCRBCHQG-UHFFFAOYSA-N
MW410.42 g/mol
LogP3.81
Rot. Bonds5

About 1,1,1-trifluoro-3-[4-[[4-(6-fluoro-1H-indol-3-yl)pyrazol-1-yl]methyl]piperidin-1-yl]propan-2-ol

1,1,1-trifluoro-3-[4-[[4-(6-fluoro-1H-indol-3-yl)pyrazol-1-yl]methyl]piperidin-1-yl]propan-2-ol (PubChem CID 118060182) has the molecular formula C20H22F4N4O and a molecular weight of 410.42 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-[4-[[4-(6-fluoro-1H-indol-3-yl)pyrazol-1-yl]methyl]piperidin-1-yl]propan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-3-[4-[[4-(6-fluoro-1H-indol-3-yl)pyrazol-1-yl]methyl]piperidin-1-yl]propan-2-ol
PubChem CID118060182
Molecular FormulaC20H22F4N4O
Molecular Weight410.42 g/mol
Exact Mass410.17
IUPAC Name1,1,1-trifluoro-3-[4-[[4-(6-fluoro-1H-indol-3-yl)pyrazol-1-yl]methyl]piperidin-1-yl]propan-2-ol
SMILESOC(CN1CCC(Cn2cc(-c3c[nH]c4cc(F)ccc34)cn2)CC1)C(F)(F)F
InChIInChI=1S/C20H22F4N4O/c21-15-1-2-16-17(9-25-18(16)7-15)14-8-26-28(11-14)10-13-3-5-27(6-4-13)12-19(29)20(22,23)24/h1-2,7-9,11,13,19,25,29H,3-6,10,12H2
InChIKeyQILOTLBCRBCHQG-UHFFFAOYSA-N
XLogP3.81
TPSA57.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.42
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-[4-[[4-(6-fluoro-1H-indol-3-yl)pyrazol-1-yl]methyl]piperidin-1-yl]propan-2-ol?
The IUPAC name of 1,1,1-trifluoro-3-[4-[[4-(6-fluoro-1H-indol-3-yl)pyrazol-1-yl]methyl]piperidin-1-yl]propan-2-ol (CID 118060182) is 1,1,1-trifluoro-3-[4-[[4-(6-fluoro-1H-indol-3-yl)pyrazol-1-yl]methyl]piperidin-1-yl]propan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-3-[4-[[4-(6-fluoro-1H-indol-3-yl)pyrazol-1-yl]methyl]piperidin-1-yl]propan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-3-[4-[[4-(6-fluoro-1H-indol-3-yl)pyrazol-1-yl]methyl]piperidin-1-yl]propan-2-ol is OC(CN1CCC(Cn2cc(-c3c[nH]c4cc(F)ccc34)cn2)CC1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-3-[4-[[4-(6-fluoro-1H-indol-3-yl)pyrazol-1-yl]methyl]piperidin-1-yl]propan-2-ol?
The InChIKey is QILOTLBCRBCHQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F4N4O/c21-15-1-2-16-17(9-25-18(16)7-15)14-8-26-28(11-14)10-13-3-5-27(6-4-13)12-19(29)20(22,23)24/h1-2,7-9,11,13,19,25,29H,3-6,10,12H2.
What are the key properties of 1,1,1-trifluoro-3-[4-[[4-(6-fluoro-1H-indol-3-yl)pyrazol-1-yl]methyl]piperidin-1-yl]propan-2-ol?
1,1,1-trifluoro-3-[4-[[4-(6-fluoro-1H-indol-3-yl)pyrazol-1-yl]methyl]piperidin-1-yl]propan-2-ol has a molecular weight of 410.42 g/mol, XLogP of 3.81, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-[4-[[4-(6-fluoro-1H-indol-3-yl)pyrazol-1-yl]methyl]piperidin-1-yl]propan-2-ol is sourced from PubChem (CID 118060182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).