1-[(3-methylphenyl)methyl]-3-[1,1,1-trifluoro-2-hydroxy-3-[4-(2-methylphenoxy)piperidin-1-yl]propan-2-yl]indazole-6-carbonitrile

C31H31F3N4O2 — CID 25096606

IUPAC1-[(3-methylphenyl)methyl]-3-[1,1,1-trifluoro-2-hydroxy-3-[4-(2-methylphenoxy)piperidin-1-yl]propan-2-yl]indazole-6-carbonitrile
SMILESCc1cccc(Cn2nc(C(O)(CN3CCC(Oc4ccccc4C)CC3)C(F)(F)F)c3ccc(C#N)cc32)c1
InChIInChI=1S/C31H31F3N4O2/c1-21-6-5-8-24(16-21)19-38-27-17-23(18-35)10-11-26(27)29(36-38)30(39,31(32,33)34)20-37-14-12-25(13-15-37)40-28-9-4-3-7-22(28)2/h3-11,16-17,25,39H,12-15,19-20H2,1-2H3
InChIKeyZOXXAWSYIJJOCP-UHFFFAOYSA-N
MW548.61 g/mol
LogP5.87
Rot. Bonds7

About 1-[(3-methylphenyl)methyl]-3-[1,1,1-trifluoro-2-hydroxy-3-[4-(2-methylphenoxy)piperidin-1-yl]propan-2-yl]indazole-6-carbonitrile

1-[(3-methylphenyl)methyl]-3-[1,1,1-trifluoro-2-hydroxy-3-[4-(2-methylphenoxy)piperidin-1-yl]propan-2-yl]indazole-6-carbonitrile (PubChem CID 25096606) has the molecular formula C31H31F3N4O2 and a molecular weight of 548.61 g/mol. Its IUPAC name is 1-[(3-methylphenyl)methyl]-3-[1,1,1-trifluoro-2-hydroxy-3-[4-(2-methylphenoxy)piperidin-1-yl]propan-2-yl]indazole-6-carbonitrile.

Molecular Properties

Compound Name1-[(3-methylphenyl)methyl]-3-[1,1,1-trifluoro-2-hydroxy-3-[4-(2-methylphenoxy)piperidin-1-yl]propan-2-yl]indazole-6-carbonitrile
PubChem CID25096606
Molecular FormulaC31H31F3N4O2
Molecular Weight548.61 g/mol
Exact Mass548.24
IUPAC Name1-[(3-methylphenyl)methyl]-3-[1,1,1-trifluoro-2-hydroxy-3-[4-(2-methylphenoxy)piperidin-1-yl]propan-2-yl]indazole-6-carbonitrile
SMILESCc1cccc(Cn2nc(C(O)(CN3CCC(Oc4ccccc4C)CC3)C(F)(F)F)c3ccc(C#N)cc32)c1
InChIInChI=1S/C31H31F3N4O2/c1-21-6-5-8-24(16-21)19-38-27-17-23(18-35)10-11-26(27)29(36-38)30(39,31(32,33)34)20-37-14-12-25(13-15-37)40-28-9-4-3-7-22(28)2/h3-11,16-17,25,39H,12-15,19-20H2,1-2H3
InChIKeyZOXXAWSYIJJOCP-UHFFFAOYSA-N
XLogP5.87
TPSA74.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.61
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-methylphenyl)methyl]-3-[1,1,1-trifluoro-2-hydroxy-3-[4-(2-methylphenoxy)piperidin-1-yl]propan-2-yl]indazole-6-carbonitrile?
The IUPAC name of 1-[(3-methylphenyl)methyl]-3-[1,1,1-trifluoro-2-hydroxy-3-[4-(2-methylphenoxy)piperidin-1-yl]propan-2-yl]indazole-6-carbonitrile (CID 25096606) is 1-[(3-methylphenyl)methyl]-3-[1,1,1-trifluoro-2-hydroxy-3-[4-(2-methylphenoxy)piperidin-1-yl]propan-2-yl]indazole-6-carbonitrile.
What is the SMILES notation for 1-[(3-methylphenyl)methyl]-3-[1,1,1-trifluoro-2-hydroxy-3-[4-(2-methylphenoxy)piperidin-1-yl]propan-2-yl]indazole-6-carbonitrile?
The canonical SMILES for 1-[(3-methylphenyl)methyl]-3-[1,1,1-trifluoro-2-hydroxy-3-[4-(2-methylphenoxy)piperidin-1-yl]propan-2-yl]indazole-6-carbonitrile is Cc1cccc(Cn2nc(C(O)(CN3CCC(Oc4ccccc4C)CC3)C(F)(F)F)c3ccc(C#N)cc32)c1.
What is the InChIKey of 1-[(3-methylphenyl)methyl]-3-[1,1,1-trifluoro-2-hydroxy-3-[4-(2-methylphenoxy)piperidin-1-yl]propan-2-yl]indazole-6-carbonitrile?
The InChIKey is ZOXXAWSYIJJOCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F3N4O2/c1-21-6-5-8-24(16-21)19-38-27-17-23(18-35)10-11-26(27)29(36-38)30(39,31(32,33)34)20-37-14-12-25(13-15-37)40-28-9-4-3-7-22(28)2/h3-11,16-17,25,39H,12-15,19-20H2,1-2H3.
What are the key properties of 1-[(3-methylphenyl)methyl]-3-[1,1,1-trifluoro-2-hydroxy-3-[4-(2-methylphenoxy)piperidin-1-yl]propan-2-yl]indazole-6-carbonitrile?
1-[(3-methylphenyl)methyl]-3-[1,1,1-trifluoro-2-hydroxy-3-[4-(2-methylphenoxy)piperidin-1-yl]propan-2-yl]indazole-6-carbonitrile has a molecular weight of 548.61 g/mol, XLogP of 5.87, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methylphenyl)methyl]-3-[1,1,1-trifluoro-2-hydroxy-3-[4-(2-methylphenoxy)piperidin-1-yl]propan-2-yl]indazole-6-carbonitrile is sourced from PubChem (CID 25096606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).