tert-butyl 4-[3,6-bis(trifluoromethyl)carbazol-9-yl]-3-hydroxypiperidine-1-carboxylate

C24H24F6N2O3 — CID 123386531

IUPACtert-butyl 4-[3,6-bis(trifluoromethyl)carbazol-9-yl]-3-hydroxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2c3ccc(C(F)(F)F)cc3c3cc(C(F)(F)F)ccc32)C(O)C1
InChIInChI=1S/C24H24F6N2O3/c1-22(2,3)35-21(34)31-9-8-19(20(33)12-31)32-17-6-4-13(23(25,26)27)10-15(17)16-11-14(24(28,29)30)5-7-18(16)32/h4-7,10-11,19-20,33H,8-9,12H2,1-3H3
InChIKeySTVBVQMXXZFUKQ-UHFFFAOYSA-N
MW502.46 g/mol
LogP6.37
Rot. Bonds1

About tert-butyl 4-[3,6-bis(trifluoromethyl)carbazol-9-yl]-3-hydroxypiperidine-1-carboxylate

tert-butyl 4-[3,6-bis(trifluoromethyl)carbazol-9-yl]-3-hydroxypiperidine-1-carboxylate (PubChem CID 123386531) has the molecular formula C24H24F6N2O3 and a molecular weight of 502.46 g/mol. Its IUPAC name is tert-butyl 4-[3,6-bis(trifluoromethyl)carbazol-9-yl]-3-hydroxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3,6-bis(trifluoromethyl)carbazol-9-yl]-3-hydroxypiperidine-1-carboxylate
PubChem CID123386531
Molecular FormulaC24H24F6N2O3
Molecular Weight502.46 g/mol
Exact Mass502.17
IUPAC Nametert-butyl 4-[3,6-bis(trifluoromethyl)carbazol-9-yl]-3-hydroxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2c3ccc(C(F)(F)F)cc3c3cc(C(F)(F)F)ccc32)C(O)C1
InChIInChI=1S/C24H24F6N2O3/c1-22(2,3)35-21(34)31-9-8-19(20(33)12-31)32-17-6-4-13(23(25,26)27)10-15(17)16-11-14(24(28,29)30)5-7-18(16)32/h4-7,10-11,19-20,33H,8-9,12H2,1-3H3
InChIKeySTVBVQMXXZFUKQ-UHFFFAOYSA-N
XLogP6.37
TPSA54.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.46
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3,6-bis(trifluoromethyl)carbazol-9-yl]-3-hydroxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3,6-bis(trifluoromethyl)carbazol-9-yl]-3-hydroxypiperidine-1-carboxylate (CID 123386531) is tert-butyl 4-[3,6-bis(trifluoromethyl)carbazol-9-yl]-3-hydroxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3,6-bis(trifluoromethyl)carbazol-9-yl]-3-hydroxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3,6-bis(trifluoromethyl)carbazol-9-yl]-3-hydroxypiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2c3ccc(C(F)(F)F)cc3c3cc(C(F)(F)F)ccc32)C(O)C1.
What is the InChIKey of tert-butyl 4-[3,6-bis(trifluoromethyl)carbazol-9-yl]-3-hydroxypiperidine-1-carboxylate?
The InChIKey is STVBVQMXXZFUKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F6N2O3/c1-22(2,3)35-21(34)31-9-8-19(20(33)12-31)32-17-6-4-13(23(25,26)27)10-15(17)16-11-14(24(28,29)30)5-7-18(16)32/h4-7,10-11,19-20,33H,8-9,12H2,1-3H3.
What are the key properties of tert-butyl 4-[3,6-bis(trifluoromethyl)carbazol-9-yl]-3-hydroxypiperidine-1-carboxylate?
tert-butyl 4-[3,6-bis(trifluoromethyl)carbazol-9-yl]-3-hydroxypiperidine-1-carboxylate has a molecular weight of 502.46 g/mol, XLogP of 6.37, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3,6-bis(trifluoromethyl)carbazol-9-yl]-3-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 123386531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).