ethyl N-[1,1,1,3,3,3-hexafluoro-2-(2-pyridin-3-ylpiperidin-1-yl)propan-2-yl]carbamate

C16H19F6N3O2 — CID 595081

IUPACethyl N-[1,1,1,3,3,3-hexafluoro-2-(2-pyridin-3-ylpiperidin-1-yl)propan-2-yl]carbamate
SMILESCCOC(=O)NC(N1CCCCC1c1cccnc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H19F6N3O2/c1-2-27-13(26)24-14(15(17,18)19,16(20,21)22)25-9-4-3-7-12(25)11-6-5-8-23-10-11/h5-6,8,10,12H,2-4,7,9H2,1H3,(H,24,26)
InChIKeyUFKXEBDAWTVEEA-UHFFFAOYSA-N
MW399.34 g/mol
LogP4.18
Rot. Bonds4

About ethyl N-[1,1,1,3,3,3-hexafluoro-2-(2-pyridin-3-ylpiperidin-1-yl)propan-2-yl]carbamate

ethyl N-[1,1,1,3,3,3-hexafluoro-2-(2-pyridin-3-ylpiperidin-1-yl)propan-2-yl]carbamate (PubChem CID 595081) has the molecular formula C16H19F6N3O2 and a molecular weight of 399.34 g/mol. Its IUPAC name is ethyl N-[1,1,1,3,3,3-hexafluoro-2-(2-pyridin-3-ylpiperidin-1-yl)propan-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[1,1,1,3,3,3-hexafluoro-2-(2-pyridin-3-ylpiperidin-1-yl)propan-2-yl]carbamate
PubChem CID595081
Molecular FormulaC16H19F6N3O2
Molecular Weight399.34 g/mol
Exact Mass399.14
IUPAC Nameethyl N-[1,1,1,3,3,3-hexafluoro-2-(2-pyridin-3-ylpiperidin-1-yl)propan-2-yl]carbamate
SMILESCCOC(=O)NC(N1CCCCC1c1cccnc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H19F6N3O2/c1-2-27-13(26)24-14(15(17,18)19,16(20,21)22)25-9-4-3-7-12(25)11-6-5-8-23-10-11/h5-6,8,10,12H,2-4,7,9H2,1H3,(H,24,26)
InChIKeyUFKXEBDAWTVEEA-UHFFFAOYSA-N
XLogP4.18
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.34
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[1,1,1,3,3,3-hexafluoro-2-(2-pyridin-3-ylpiperidin-1-yl)propan-2-yl]carbamate?
The IUPAC name of ethyl N-[1,1,1,3,3,3-hexafluoro-2-(2-pyridin-3-ylpiperidin-1-yl)propan-2-yl]carbamate (CID 595081) is ethyl N-[1,1,1,3,3,3-hexafluoro-2-(2-pyridin-3-ylpiperidin-1-yl)propan-2-yl]carbamate.
What is the SMILES notation for ethyl N-[1,1,1,3,3,3-hexafluoro-2-(2-pyridin-3-ylpiperidin-1-yl)propan-2-yl]carbamate?
The canonical SMILES for ethyl N-[1,1,1,3,3,3-hexafluoro-2-(2-pyridin-3-ylpiperidin-1-yl)propan-2-yl]carbamate is CCOC(=O)NC(N1CCCCC1c1cccnc1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of ethyl N-[1,1,1,3,3,3-hexafluoro-2-(2-pyridin-3-ylpiperidin-1-yl)propan-2-yl]carbamate?
The InChIKey is UFKXEBDAWTVEEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F6N3O2/c1-2-27-13(26)24-14(15(17,18)19,16(20,21)22)25-9-4-3-7-12(25)11-6-5-8-23-10-11/h5-6,8,10,12H,2-4,7,9H2,1H3,(H,24,26).
What are the key properties of ethyl N-[1,1,1,3,3,3-hexafluoro-2-(2-pyridin-3-ylpiperidin-1-yl)propan-2-yl]carbamate?
ethyl N-[1,1,1,3,3,3-hexafluoro-2-(2-pyridin-3-ylpiperidin-1-yl)propan-2-yl]carbamate has a molecular weight of 399.34 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[1,1,1,3,3,3-hexafluoro-2-(2-pyridin-3-ylpiperidin-1-yl)propan-2-yl]carbamate is sourced from PubChem (CID 595081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).