2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-[1-[3-[4-(hydroxymethyl)piperidin-1-yl]propyl]indol-3-yl]ethanol

C32H32F4N4O2 — CID 24962016

IUPAC2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-[1-[3-[4-(hydroxymethyl)piperidin-1-yl]propyl]indol-3-yl]ethanol
SMILESOCC1CCN(CCCn2cc(C(O)(c3ccc4c(cnn4-c4ccc(F)cc4)c3)C(F)(F)F)c3ccccc32)CC1
InChIInChI=1S/C32H32F4N4O2/c33-25-7-9-26(10-8-25)40-29-11-6-24(18-23(29)19-37-40)31(42,32(34,35)36)28-20-39(30-5-2-1-4-27(28)30)15-3-14-38-16-12-22(21-41)13-17-38/h1-2,4-11,18-20,22,41-42H,3,12-17,21H2
InChIKeyOSPZWZJWMZBQHG-UHFFFAOYSA-N
MW580.63 g/mol
LogP6.01
Rot. Bonds8

About 2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-[1-[3-[4-(hydroxymethyl)piperidin-1-yl]propyl]indol-3-yl]ethanol

2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-[1-[3-[4-(hydroxymethyl)piperidin-1-yl]propyl]indol-3-yl]ethanol (PubChem CID 24962016) has the molecular formula C32H32F4N4O2 and a molecular weight of 580.63 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-[1-[3-[4-(hydroxymethyl)piperidin-1-yl]propyl]indol-3-yl]ethanol.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-[1-[3-[4-(hydroxymethyl)piperidin-1-yl]propyl]indol-3-yl]ethanol
PubChem CID24962016
Molecular FormulaC32H32F4N4O2
Molecular Weight580.63 g/mol
Exact Mass580.25
IUPAC Name2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-[1-[3-[4-(hydroxymethyl)piperidin-1-yl]propyl]indol-3-yl]ethanol
SMILESOCC1CCN(CCCn2cc(C(O)(c3ccc4c(cnn4-c4ccc(F)cc4)c3)C(F)(F)F)c3ccccc32)CC1
InChIInChI=1S/C32H32F4N4O2/c33-25-7-9-26(10-8-25)40-29-11-6-24(18-23(29)19-37-40)31(42,32(34,35)36)28-20-39(30-5-2-1-4-27(28)30)15-3-14-38-16-12-22(21-41)13-17-38/h1-2,4-11,18-20,22,41-42H,3,12-17,21H2
InChIKeyOSPZWZJWMZBQHG-UHFFFAOYSA-N
XLogP6.01
TPSA66.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.63
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-[1-[3-[4-(hydroxymethyl)piperidin-1-yl]propyl]indol-3-yl]ethanol?
The IUPAC name of 2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-[1-[3-[4-(hydroxymethyl)piperidin-1-yl]propyl]indol-3-yl]ethanol (CID 24962016) is 2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-[1-[3-[4-(hydroxymethyl)piperidin-1-yl]propyl]indol-3-yl]ethanol.
What is the SMILES notation for 2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-[1-[3-[4-(hydroxymethyl)piperidin-1-yl]propyl]indol-3-yl]ethanol?
The canonical SMILES for 2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-[1-[3-[4-(hydroxymethyl)piperidin-1-yl]propyl]indol-3-yl]ethanol is OCC1CCN(CCCn2cc(C(O)(c3ccc4c(cnn4-c4ccc(F)cc4)c3)C(F)(F)F)c3ccccc32)CC1.
What is the InChIKey of 2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-[1-[3-[4-(hydroxymethyl)piperidin-1-yl]propyl]indol-3-yl]ethanol?
The InChIKey is OSPZWZJWMZBQHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F4N4O2/c33-25-7-9-26(10-8-25)40-29-11-6-24(18-23(29)19-37-40)31(42,32(34,35)36)28-20-39(30-5-2-1-4-27(28)30)15-3-14-38-16-12-22(21-41)13-17-38/h1-2,4-11,18-20,22,41-42H,3,12-17,21H2.
What are the key properties of 2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-[1-[3-[4-(hydroxymethyl)piperidin-1-yl]propyl]indol-3-yl]ethanol?
2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-[1-[3-[4-(hydroxymethyl)piperidin-1-yl]propyl]indol-3-yl]ethanol has a molecular weight of 580.63 g/mol, XLogP of 6.01, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-[1-[3-[4-(hydroxymethyl)piperidin-1-yl]propyl]indol-3-yl]ethanol is sourced from PubChem (CID 24962016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).