2-(3-chloro-4-fluorophenyl)-1-[4-[(1S)-1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]piperidin-1-yl]ethanone

C24H26Cl2FN3O2 — CID 134373316

IUPAC2-(3-chloro-4-fluorophenyl)-1-[4-[(1S)-1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]piperidin-1-yl]ethanone
SMILESCC(C)(C1CCN(C(=O)Cc2ccc(F)c(Cl)c2)CC1)[C@H](O)c1cc(Cl)cc2cn[nH]c12
InChIInChI=1S/C24H26Cl2FN3O2/c1-24(2,23(32)18-12-17(25)11-15-13-28-29-22(15)18)16-5-7-30(8-6-16)21(31)10-14-3-4-20(27)19(26)9-14/h3-4,9,11-13,16,23,32H,5-8,10H2,1-2H3,(H,28,29)/t23-/m1/s1
InChIKeyQALMKSXNVMDQCQ-HSZRJFAPSA-N
MW478.40 g/mol
LogP5.55
Rot. Bonds5

About 2-(3-chloro-4-fluorophenyl)-1-[4-[(1S)-1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]piperidin-1-yl]ethanone

2-(3-chloro-4-fluorophenyl)-1-[4-[(1S)-1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]piperidin-1-yl]ethanone (PubChem CID 134373316) has the molecular formula C24H26Cl2FN3O2 and a molecular weight of 478.40 g/mol. Its IUPAC name is 2-(3-chloro-4-fluorophenyl)-1-[4-[(1S)-1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-chloro-4-fluorophenyl)-1-[4-[(1S)-1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]piperidin-1-yl]ethanone
PubChem CID134373316
Molecular FormulaC24H26Cl2FN3O2
Molecular Weight478.40 g/mol
Exact Mass477.14
IUPAC Name2-(3-chloro-4-fluorophenyl)-1-[4-[(1S)-1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]piperidin-1-yl]ethanone
SMILESCC(C)(C1CCN(C(=O)Cc2ccc(F)c(Cl)c2)CC1)[C@H](O)c1cc(Cl)cc2cn[nH]c12
InChIInChI=1S/C24H26Cl2FN3O2/c1-24(2,23(32)18-12-17(25)11-15-13-28-29-22(15)18)16-5-7-30(8-6-16)21(31)10-14-3-4-20(27)19(26)9-14/h3-4,9,11-13,16,23,32H,5-8,10H2,1-2H3,(H,28,29)/t23-/m1/s1
InChIKeyQALMKSXNVMDQCQ-HSZRJFAPSA-N
XLogP5.55
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.40
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-(3-chloro-4-fluorophenyl)-1-[4-[(1S)-1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]piperidin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-fluorophenyl)-1-[4-[(1S)-1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]piperidin-1-yl]ethanone?
The IUPAC name of 2-(3-chloro-4-fluorophenyl)-1-[4-[(1S)-1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]piperidin-1-yl]ethanone (CID 134373316) is 2-(3-chloro-4-fluorophenyl)-1-[4-[(1S)-1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(3-chloro-4-fluorophenyl)-1-[4-[(1S)-1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-(3-chloro-4-fluorophenyl)-1-[4-[(1S)-1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]piperidin-1-yl]ethanone is CC(C)(C1CCN(C(=O)Cc2ccc(F)c(Cl)c2)CC1)[C@H](O)c1cc(Cl)cc2cn[nH]c12.
What is the InChIKey of 2-(3-chloro-4-fluorophenyl)-1-[4-[(1S)-1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]piperidin-1-yl]ethanone?
The InChIKey is QALMKSXNVMDQCQ-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H26Cl2FN3O2/c1-24(2,23(32)18-12-17(25)11-15-13-28-29-22(15)18)16-5-7-30(8-6-16)21(31)10-14-3-4-20(27)19(26)9-14/h3-4,9,11-13,16,23,32H,5-8,10H2,1-2H3,(H,28,29)/t23-/m1/s1.
What are the key properties of 2-(3-chloro-4-fluorophenyl)-1-[4-[(1S)-1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]piperidin-1-yl]ethanone?
2-(3-chloro-4-fluorophenyl)-1-[4-[(1S)-1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]piperidin-1-yl]ethanone has a molecular weight of 478.40 g/mol, XLogP of 5.55, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-fluorophenyl)-1-[4-[(1S)-1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 134373316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).