tert-butyl N-[2-[[1-[2-cyano-4-(trifluoromethyl)phenyl]piperidin-4-yl]amino]ethyl]carbamate

C20H27F3N4O2 — CID 18727097

IUPACtert-butyl N-[2-[[1-[2-cyano-4-(trifluoromethyl)phenyl]piperidin-4-yl]amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNC1CCN(c2ccc(C(F)(F)F)cc2C#N)CC1
InChIInChI=1S/C20H27F3N4O2/c1-19(2,3)29-18(28)26-9-8-25-16-6-10-27(11-7-16)17-5-4-15(20(21,22)23)12-14(17)13-24/h4-5,12,16,25H,6-11H2,1-3H3,(H,26,28)
InChIKeyYJSUMBRTLSUJLN-UHFFFAOYSA-N
MW412.46 g/mol
LogP3.66
Rot. Bonds5

About tert-butyl N-[2-[[1-[2-cyano-4-(trifluoromethyl)phenyl]piperidin-4-yl]amino]ethyl]carbamate

tert-butyl N-[2-[[1-[2-cyano-4-(trifluoromethyl)phenyl]piperidin-4-yl]amino]ethyl]carbamate (PubChem CID 18727097) has the molecular formula C20H27F3N4O2 and a molecular weight of 412.46 g/mol. Its IUPAC name is tert-butyl N-[2-[[1-[2-cyano-4-(trifluoromethyl)phenyl]piperidin-4-yl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[1-[2-cyano-4-(trifluoromethyl)phenyl]piperidin-4-yl]amino]ethyl]carbamate
PubChem CID18727097
Molecular FormulaC20H27F3N4O2
Molecular Weight412.46 g/mol
Exact Mass412.21
IUPAC Nametert-butyl N-[2-[[1-[2-cyano-4-(trifluoromethyl)phenyl]piperidin-4-yl]amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNC1CCN(c2ccc(C(F)(F)F)cc2C#N)CC1
InChIInChI=1S/C20H27F3N4O2/c1-19(2,3)29-18(28)26-9-8-25-16-6-10-27(11-7-16)17-5-4-15(20(21,22)23)12-14(17)13-24/h4-5,12,16,25H,6-11H2,1-3H3,(H,26,28)
InChIKeyYJSUMBRTLSUJLN-UHFFFAOYSA-N
XLogP3.66
TPSA77.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.46
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[1-[2-cyano-4-(trifluoromethyl)phenyl]piperidin-4-yl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[1-[2-cyano-4-(trifluoromethyl)phenyl]piperidin-4-yl]amino]ethyl]carbamate (CID 18727097) is tert-butyl N-[2-[[1-[2-cyano-4-(trifluoromethyl)phenyl]piperidin-4-yl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[1-[2-cyano-4-(trifluoromethyl)phenyl]piperidin-4-yl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[1-[2-cyano-4-(trifluoromethyl)phenyl]piperidin-4-yl]amino]ethyl]carbamate is CC(C)(C)OC(=O)NCCNC1CCN(c2ccc(C(F)(F)F)cc2C#N)CC1.
What is the InChIKey of tert-butyl N-[2-[[1-[2-cyano-4-(trifluoromethyl)phenyl]piperidin-4-yl]amino]ethyl]carbamate?
The InChIKey is YJSUMBRTLSUJLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F3N4O2/c1-19(2,3)29-18(28)26-9-8-25-16-6-10-27(11-7-16)17-5-4-15(20(21,22)23)12-14(17)13-24/h4-5,12,16,25H,6-11H2,1-3H3,(H,26,28).
What are the key properties of tert-butyl N-[2-[[1-[2-cyano-4-(trifluoromethyl)phenyl]piperidin-4-yl]amino]ethyl]carbamate?
tert-butyl N-[2-[[1-[2-cyano-4-(trifluoromethyl)phenyl]piperidin-4-yl]amino]ethyl]carbamate has a molecular weight of 412.46 g/mol, XLogP of 3.66, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[1-[2-cyano-4-(trifluoromethyl)phenyl]piperidin-4-yl]amino]ethyl]carbamate is sourced from PubChem (CID 18727097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).