3-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-5-methoxy-1H-indazole

C28H30F2N4O — CID 14823440

IUPAC3-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-5-methoxy-1H-indazole
SMILESCOc1ccc2[nH]nc(N3CCN(CCCC(c4ccc(F)cc4)c4ccc(F)cc4)CC3)c2c1
InChIInChI=1S/C28H30F2N4O/c1-35-24-12-13-27-26(19-24)28(32-31-27)34-17-15-33(16-18-34)14-2-3-25(20-4-8-22(29)9-5-20)21-6-10-23(30)11-7-21/h4-13,19,25H,2-3,14-18H2,1H3,(H,31,32)
InChIKeySENRDOWGPPCABX-UHFFFAOYSA-N
MW476.57 g/mol
LogP5.58
Rot. Bonds8

About 3-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-5-methoxy-1H-indazole

3-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-5-methoxy-1H-indazole (PubChem CID 14823440) has the molecular formula C28H30F2N4O and a molecular weight of 476.57 g/mol. Its IUPAC name is 3-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-5-methoxy-1H-indazole.

Molecular Properties

Compound Name3-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-5-methoxy-1H-indazole
PubChem CID14823440
Molecular FormulaC28H30F2N4O
Molecular Weight476.57 g/mol
Exact Mass476.24
IUPAC Name3-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-5-methoxy-1H-indazole
SMILESCOc1ccc2[nH]nc(N3CCN(CCCC(c4ccc(F)cc4)c4ccc(F)cc4)CC3)c2c1
InChIInChI=1S/C28H30F2N4O/c1-35-24-12-13-27-26(19-24)28(32-31-27)34-17-15-33(16-18-34)14-2-3-25(20-4-8-22(29)9-5-20)21-6-10-23(30)11-7-21/h4-13,19,25H,2-3,14-18H2,1H3,(H,31,32)
InChIKeySENRDOWGPPCABX-UHFFFAOYSA-N
XLogP5.58
TPSA44.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.57
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-5-methoxy-1H-indazole?
The IUPAC name of 3-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-5-methoxy-1H-indazole (CID 14823440) is 3-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-5-methoxy-1H-indazole.
What is the SMILES notation for 3-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-5-methoxy-1H-indazole?
The canonical SMILES for 3-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-5-methoxy-1H-indazole is COc1ccc2[nH]nc(N3CCN(CCCC(c4ccc(F)cc4)c4ccc(F)cc4)CC3)c2c1.
What is the InChIKey of 3-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-5-methoxy-1H-indazole?
The InChIKey is SENRDOWGPPCABX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F2N4O/c1-35-24-12-13-27-26(19-24)28(32-31-27)34-17-15-33(16-18-34)14-2-3-25(20-4-8-22(29)9-5-20)21-6-10-23(30)11-7-21/h4-13,19,25H,2-3,14-18H2,1H3,(H,31,32).
What are the key properties of 3-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-5-methoxy-1H-indazole?
3-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-5-methoxy-1H-indazole has a molecular weight of 476.57 g/mol, XLogP of 5.58, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-5-methoxy-1H-indazole is sourced from PubChem (CID 14823440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).