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

C22H27F3N4O2 — CID 58694299

IUPACtert-butyl N-[1-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]piperidin-4-yl]carbamate
SMILESCCn1c(N2CCC(NC(=O)OC(C)(C)C)CC2)c(C#N)c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C22H27F3N4O2/c1-5-29-18-12-14(22(23,24)25)6-7-16(18)17(13-26)19(29)28-10-8-15(9-11-28)27-20(30)31-21(2,3)4/h6-7,12,15H,5,8-11H2,1-4H3,(H,27,30)
InChIKeyOSSCTNDZMYFCOC-UHFFFAOYSA-N
MW436.48 g/mol
LogP5.05
Rot. Bonds3

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

tert-butyl N-[1-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]piperidin-4-yl]carbamate (PubChem CID 58694299) has the molecular formula C22H27F3N4O2 and a molecular weight of 436.48 g/mol. Its IUPAC name is tert-butyl N-[1-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]piperidin-4-yl]carbamate
PubChem CID58694299
Molecular FormulaC22H27F3N4O2
Molecular Weight436.48 g/mol
Exact Mass436.21
IUPAC Nametert-butyl N-[1-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]piperidin-4-yl]carbamate
SMILESCCn1c(N2CCC(NC(=O)OC(C)(C)C)CC2)c(C#N)c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C22H27F3N4O2/c1-5-29-18-12-14(22(23,24)25)6-7-16(18)17(13-26)19(29)28-10-8-15(9-11-28)27-20(30)31-21(2,3)4/h6-7,12,15H,5,8-11H2,1-4H3,(H,27,30)
InChIKeyOSSCTNDZMYFCOC-UHFFFAOYSA-N
XLogP5.05
TPSA70.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.48
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]piperidin-4-yl]carbamate (CID 58694299) is tert-butyl N-[1-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]piperidin-4-yl]carbamate is CCn1c(N2CCC(NC(=O)OC(C)(C)C)CC2)c(C#N)c2ccc(C(F)(F)F)cc21.
What is the InChIKey of tert-butyl N-[1-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]piperidin-4-yl]carbamate?
The InChIKey is OSSCTNDZMYFCOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N4O2/c1-5-29-18-12-14(22(23,24)25)6-7-16(18)17(13-26)19(29)28-10-8-15(9-11-28)27-20(30)31-21(2,3)4/h6-7,12,15H,5,8-11H2,1-4H3,(H,27,30).
What are the key properties of tert-butyl N-[1-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]piperidin-4-yl]carbamate has a molecular weight of 436.48 g/mol, XLogP of 5.05, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]piperidin-4-yl]carbamate is sourced from PubChem (CID 58694299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).