tert-butyl 4-[[6-[5-(2,2,2-trifluoroethylcarbamoyl)indol-1-yl]-3-pyridinyl]oxy]piperidine-1-carboxylate

C26H29F3N4O4 — CID 67616943

IUPACtert-butyl 4-[[6-[5-(2,2,2-trifluoroethylcarbamoyl)indol-1-yl]-3-pyridinyl]oxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2ccc(-n3ccc4cc(C(=O)NCC(F)(F)F)ccc43)nc2)CC1
InChIInChI=1S/C26H29F3N4O4/c1-25(2,3)37-24(35)32-11-9-19(10-12-32)36-20-5-7-22(30-15-20)33-13-8-17-14-18(4-6-21(17)33)23(34)31-16-26(27,28)29/h4-8,13-15,19H,9-12,16H2,1-3H3,(H,31,34)
InChIKeyMLJBEZZGQDPDIL-UHFFFAOYSA-N
MW518.54 g/mol
LogP5.10
Rot. Bonds5

About tert-butyl 4-[[6-[5-(2,2,2-trifluoroethylcarbamoyl)indol-1-yl]-3-pyridinyl]oxy]piperidine-1-carboxylate

tert-butyl 4-[[6-[5-(2,2,2-trifluoroethylcarbamoyl)indol-1-yl]-3-pyridinyl]oxy]piperidine-1-carboxylate (PubChem CID 67616943) has the molecular formula C26H29F3N4O4 and a molecular weight of 518.54 g/mol. Its IUPAC name is tert-butyl 4-[[6-[5-(2,2,2-trifluoroethylcarbamoyl)indol-1-yl]-3-pyridinyl]oxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[6-[5-(2,2,2-trifluoroethylcarbamoyl)indol-1-yl]-3-pyridinyl]oxy]piperidine-1-carboxylate
PubChem CID67616943
Molecular FormulaC26H29F3N4O4
Molecular Weight518.54 g/mol
Exact Mass518.21
IUPAC Nametert-butyl 4-[[6-[5-(2,2,2-trifluoroethylcarbamoyl)indol-1-yl]-3-pyridinyl]oxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2ccc(-n3ccc4cc(C(=O)NCC(F)(F)F)ccc43)nc2)CC1
InChIInChI=1S/C26H29F3N4O4/c1-25(2,3)37-24(35)32-11-9-19(10-12-32)36-20-5-7-22(30-15-20)33-13-8-17-14-18(4-6-21(17)33)23(34)31-16-26(27,28)29/h4-8,13-15,19H,9-12,16H2,1-3H3,(H,31,34)
InChIKeyMLJBEZZGQDPDIL-UHFFFAOYSA-N
XLogP5.10
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.54
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[6-[5-(2,2,2-trifluoroethylcarbamoyl)indol-1-yl]-3-pyridinyl]oxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[6-[5-(2,2,2-trifluoroethylcarbamoyl)indol-1-yl]-3-pyridinyl]oxy]piperidine-1-carboxylate (CID 67616943) is tert-butyl 4-[[6-[5-(2,2,2-trifluoroethylcarbamoyl)indol-1-yl]-3-pyridinyl]oxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[6-[5-(2,2,2-trifluoroethylcarbamoyl)indol-1-yl]-3-pyridinyl]oxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[6-[5-(2,2,2-trifluoroethylcarbamoyl)indol-1-yl]-3-pyridinyl]oxy]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Oc2ccc(-n3ccc4cc(C(=O)NCC(F)(F)F)ccc43)nc2)CC1.
What is the InChIKey of tert-butyl 4-[[6-[5-(2,2,2-trifluoroethylcarbamoyl)indol-1-yl]-3-pyridinyl]oxy]piperidine-1-carboxylate?
The InChIKey is MLJBEZZGQDPDIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N4O4/c1-25(2,3)37-24(35)32-11-9-19(10-12-32)36-20-5-7-22(30-15-20)33-13-8-17-14-18(4-6-21(17)33)23(34)31-16-26(27,28)29/h4-8,13-15,19H,9-12,16H2,1-3H3,(H,31,34).
What are the key properties of tert-butyl 4-[[6-[5-(2,2,2-trifluoroethylcarbamoyl)indol-1-yl]-3-pyridinyl]oxy]piperidine-1-carboxylate?
tert-butyl 4-[[6-[5-(2,2,2-trifluoroethylcarbamoyl)indol-1-yl]-3-pyridinyl]oxy]piperidine-1-carboxylate has a molecular weight of 518.54 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[6-[5-(2,2,2-trifluoroethylcarbamoyl)indol-1-yl]-3-pyridinyl]oxy]piperidine-1-carboxylate is sourced from PubChem (CID 67616943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).