tert-butyl 4-[4-[hydroxy-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]-4-(trifluoromethyl)piperidine-1-carboxylate

C26H27F3N4O4 — CID 155194660

IUPACtert-butyl 4-[4-[hydroxy-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]-4-(trifluoromethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(C(O)c3ccc4c5c(cccc35)C(=O)N4)cn2)(C(F)(F)F)CC1
InChIInChI=1S/C26H27F3N4O4/c1-24(2,3)37-23(36)32-11-9-25(10-12-32,26(27,28)29)33-14-15(13-30-33)21(34)17-7-8-19-20-16(17)5-4-6-18(20)22(35)31-19/h4-8,13-14,21,34H,9-12H2,1-3H3,(H,31,35)
InChIKeyJNALMUGNIUJTGH-UHFFFAOYSA-N
MW516.52 g/mol
LogP4.97
Rot. Bonds3

About tert-butyl 4-[4-[hydroxy-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]-4-(trifluoromethyl)piperidine-1-carboxylate

tert-butyl 4-[4-[hydroxy-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]-4-(trifluoromethyl)piperidine-1-carboxylate (PubChem CID 155194660) has the molecular formula C26H27F3N4O4 and a molecular weight of 516.52 g/mol. Its IUPAC name is tert-butyl 4-[4-[hydroxy-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]-4-(trifluoromethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[hydroxy-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]-4-(trifluoromethyl)piperidine-1-carboxylate
PubChem CID155194660
Molecular FormulaC26H27F3N4O4
Molecular Weight516.52 g/mol
Exact Mass516.20
IUPAC Nametert-butyl 4-[4-[hydroxy-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]-4-(trifluoromethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(C(O)c3ccc4c5c(cccc35)C(=O)N4)cn2)(C(F)(F)F)CC1
InChIInChI=1S/C26H27F3N4O4/c1-24(2,3)37-23(36)32-11-9-25(10-12-32,26(27,28)29)33-14-15(13-30-33)21(34)17-7-8-19-20-16(17)5-4-6-18(20)22(35)31-19/h4-8,13-14,21,34H,9-12H2,1-3H3,(H,31,35)
InChIKeyJNALMUGNIUJTGH-UHFFFAOYSA-N
XLogP4.97
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.52
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[hydroxy-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]-4-(trifluoromethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[hydroxy-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]-4-(trifluoromethyl)piperidine-1-carboxylate (CID 155194660) is tert-butyl 4-[4-[hydroxy-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]-4-(trifluoromethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[hydroxy-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]-4-(trifluoromethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[hydroxy-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]-4-(trifluoromethyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2cc(C(O)c3ccc4c5c(cccc35)C(=O)N4)cn2)(C(F)(F)F)CC1.
What is the InChIKey of tert-butyl 4-[4-[hydroxy-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]-4-(trifluoromethyl)piperidine-1-carboxylate?
The InChIKey is JNALMUGNIUJTGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N4O4/c1-24(2,3)37-23(36)32-11-9-25(10-12-32,26(27,28)29)33-14-15(13-30-33)21(34)17-7-8-19-20-16(17)5-4-6-18(20)22(35)31-19/h4-8,13-14,21,34H,9-12H2,1-3H3,(H,31,35).
What are the key properties of tert-butyl 4-[4-[hydroxy-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]-4-(trifluoromethyl)piperidine-1-carboxylate?
tert-butyl 4-[4-[hydroxy-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]-4-(trifluoromethyl)piperidine-1-carboxylate has a molecular weight of 516.52 g/mol, XLogP of 4.97, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[hydroxy-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]-4-(trifluoromethyl)piperidine-1-carboxylate is sourced from PubChem (CID 155194660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).