1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(1-methylindazol-5-yl)methyl]piperazine-1-carboxylate

C25H24F6N6O2 — CID 71656798

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(1-methylindazol-5-yl)methyl]piperazine-1-carboxylate
SMILESCn1ncc2cc(C(c3ccc4c(cnn4C)c3)N3CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC3)ccc21
InChIInChI=1S/C25H24F6N6O2/c1-34-19-5-3-15(11-17(19)13-32-34)21(16-4-6-20-18(12-16)14-33-35(20)2)36-7-9-37(10-8-36)23(38)39-22(24(26,27)28)25(29,30)31/h3-6,11-14,21-22H,7-10H2,1-2H3
InChIKeyVJGIZDZPSIEKLR-UHFFFAOYSA-N
MW554.50 g/mol
LogP4.80
Rot. Bonds4

About 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(1-methylindazol-5-yl)methyl]piperazine-1-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(1-methylindazol-5-yl)methyl]piperazine-1-carboxylate (PubChem CID 71656798) has the molecular formula C25H24F6N6O2 and a molecular weight of 554.50 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(1-methylindazol-5-yl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(1-methylindazol-5-yl)methyl]piperazine-1-carboxylate
PubChem CID71656798
Molecular FormulaC25H24F6N6O2
Molecular Weight554.50 g/mol
Exact Mass554.19
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(1-methylindazol-5-yl)methyl]piperazine-1-carboxylate
SMILESCn1ncc2cc(C(c3ccc4c(cnn4C)c3)N3CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC3)ccc21
InChIInChI=1S/C25H24F6N6O2/c1-34-19-5-3-15(11-17(19)13-32-34)21(16-4-6-20-18(12-16)14-33-35(20)2)36-7-9-37(10-8-36)23(38)39-22(24(26,27)28)25(29,30)31/h3-6,11-14,21-22H,7-10H2,1-2H3
InChIKeyVJGIZDZPSIEKLR-UHFFFAOYSA-N
XLogP4.80
TPSA68.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.50
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(1-methylindazol-5-yl)methyl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(1-methylindazol-5-yl)methyl]piperazine-1-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(1-methylindazol-5-yl)methyl]piperazine-1-carboxylate (CID 71656798) is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(1-methylindazol-5-yl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(1-methylindazol-5-yl)methyl]piperazine-1-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(1-methylindazol-5-yl)methyl]piperazine-1-carboxylate is Cn1ncc2cc(C(c3ccc4c(cnn4C)c3)N3CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC3)ccc21.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(1-methylindazol-5-yl)methyl]piperazine-1-carboxylate?
The InChIKey is VJGIZDZPSIEKLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F6N6O2/c1-34-19-5-3-15(11-17(19)13-32-34)21(16-4-6-20-18(12-16)14-33-35(20)2)36-7-9-37(10-8-36)23(38)39-22(24(26,27)28)25(29,30)31/h3-6,11-14,21-22H,7-10H2,1-2H3.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(1-methylindazol-5-yl)methyl]piperazine-1-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(1-methylindazol-5-yl)methyl]piperazine-1-carboxylate has a molecular weight of 554.50 g/mol, XLogP of 4.80, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(1-methylindazol-5-yl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 71656798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).