tert-butyl N-[1-[3-amino-1-ethyl-6-(trifluoromethyl)indol-2-yl]piperidin-4-yl]carbamate

C21H29F3N4O2 — CID 70844428

IUPACtert-butyl N-[1-[3-amino-1-ethyl-6-(trifluoromethyl)indol-2-yl]piperidin-4-yl]carbamate
SMILESCCn1c(N2CCC(NC(=O)OC(C)(C)C)CC2)c(N)c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C21H29F3N4O2/c1-5-28-16-12-13(21(22,23)24)6-7-15(16)17(25)18(28)27-10-8-14(9-11-27)26-19(29)30-20(2,3)4/h6-7,12,14H,5,8-11,25H2,1-4H3,(H,26,29)
InChIKeyZEHFCFZAVJJOMG-UHFFFAOYSA-N
MW426.48 g/mol
LogP4.76
Rot. Bonds3

About tert-butyl N-[1-[3-amino-1-ethyl-6-(trifluoromethyl)indol-2-yl]piperidin-4-yl]carbamate

tert-butyl N-[1-[3-amino-1-ethyl-6-(trifluoromethyl)indol-2-yl]piperidin-4-yl]carbamate (PubChem CID 70844428) has the molecular formula C21H29F3N4O2 and a molecular weight of 426.48 g/mol. Its IUPAC name is tert-butyl N-[1-[3-amino-1-ethyl-6-(trifluoromethyl)indol-2-yl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[3-amino-1-ethyl-6-(trifluoromethyl)indol-2-yl]piperidin-4-yl]carbamate
PubChem CID70844428
Molecular FormulaC21H29F3N4O2
Molecular Weight426.48 g/mol
Exact Mass426.22
IUPAC Nametert-butyl N-[1-[3-amino-1-ethyl-6-(trifluoromethyl)indol-2-yl]piperidin-4-yl]carbamate
SMILESCCn1c(N2CCC(NC(=O)OC(C)(C)C)CC2)c(N)c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C21H29F3N4O2/c1-5-28-16-12-13(21(22,23)24)6-7-15(16)17(25)18(28)27-10-8-14(9-11-27)26-19(29)30-20(2,3)4/h6-7,12,14H,5,8-11,25H2,1-4H3,(H,26,29)
InChIKeyZEHFCFZAVJJOMG-UHFFFAOYSA-N
XLogP4.76
TPSA72.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[3-amino-1-ethyl-6-(trifluoromethyl)indol-2-yl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[3-amino-1-ethyl-6-(trifluoromethyl)indol-2-yl]piperidin-4-yl]carbamate (CID 70844428) is tert-butyl N-[1-[3-amino-1-ethyl-6-(trifluoromethyl)indol-2-yl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[3-amino-1-ethyl-6-(trifluoromethyl)indol-2-yl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[3-amino-1-ethyl-6-(trifluoromethyl)indol-2-yl]piperidin-4-yl]carbamate is CCn1c(N2CCC(NC(=O)OC(C)(C)C)CC2)c(N)c2ccc(C(F)(F)F)cc21.
What is the InChIKey of tert-butyl N-[1-[3-amino-1-ethyl-6-(trifluoromethyl)indol-2-yl]piperidin-4-yl]carbamate?
The InChIKey is ZEHFCFZAVJJOMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F3N4O2/c1-5-28-16-12-13(21(22,23)24)6-7-15(16)17(25)18(28)27-10-8-14(9-11-27)26-19(29)30-20(2,3)4/h6-7,12,14H,5,8-11,25H2,1-4H3,(H,26,29).
What are the key properties of tert-butyl N-[1-[3-amino-1-ethyl-6-(trifluoromethyl)indol-2-yl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[3-amino-1-ethyl-6-(trifluoromethyl)indol-2-yl]piperidin-4-yl]carbamate has a molecular weight of 426.48 g/mol, XLogP of 4.76, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[3-amino-1-ethyl-6-(trifluoromethyl)indol-2-yl]piperidin-4-yl]carbamate is sourced from PubChem (CID 70844428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).