[1-[3-carbamoyl-6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] N-tert-butylcarbamate

C17H23F3N4O3 — CID 174652149

IUPAC[1-[3-carbamoyl-6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OC1CCN(c2nc(C(F)(F)F)ccc2C(N)=O)CC1
InChIInChI=1S/C17H23F3N4O3/c1-16(2,3)23-15(26)27-10-6-8-24(9-7-10)14-11(13(21)25)4-5-12(22-14)17(18,19)20/h4-5,10H,6-9H2,1-3H3,(H2,21,25)(H,23,26)
InChIKeyBWHFKZFLMWPEKP-UHFFFAOYSA-N
MW388.39 g/mol
LogP2.69
Rot. Bonds3

About [1-[3-carbamoyl-6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] N-tert-butylcarbamate

[1-[3-carbamoyl-6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] N-tert-butylcarbamate (PubChem CID 174652149) has the molecular formula C17H23F3N4O3 and a molecular weight of 388.39 g/mol. Its IUPAC name is [1-[3-carbamoyl-6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[1-[3-carbamoyl-6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] N-tert-butylcarbamate
PubChem CID174652149
Molecular FormulaC17H23F3N4O3
Molecular Weight388.39 g/mol
Exact Mass388.17
IUPAC Name[1-[3-carbamoyl-6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OC1CCN(c2nc(C(F)(F)F)ccc2C(N)=O)CC1
InChIInChI=1S/C17H23F3N4O3/c1-16(2,3)23-15(26)27-10-6-8-24(9-7-10)14-11(13(21)25)4-5-12(22-14)17(18,19)20/h4-5,10H,6-9H2,1-3H3,(H2,21,25)(H,23,26)
InChIKeyBWHFKZFLMWPEKP-UHFFFAOYSA-N
XLogP2.69
TPSA97.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.39
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[3-carbamoyl-6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] N-tert-butylcarbamate?
The IUPAC name of [1-[3-carbamoyl-6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] N-tert-butylcarbamate (CID 174652149) is [1-[3-carbamoyl-6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] N-tert-butylcarbamate.
What is the SMILES notation for [1-[3-carbamoyl-6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] N-tert-butylcarbamate?
The canonical SMILES for [1-[3-carbamoyl-6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] N-tert-butylcarbamate is CC(C)(C)NC(=O)OC1CCN(c2nc(C(F)(F)F)ccc2C(N)=O)CC1.
What is the InChIKey of [1-[3-carbamoyl-6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] N-tert-butylcarbamate?
The InChIKey is BWHFKZFLMWPEKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3N4O3/c1-16(2,3)23-15(26)27-10-6-8-24(9-7-10)14-11(13(21)25)4-5-12(22-14)17(18,19)20/h4-5,10H,6-9H2,1-3H3,(H2,21,25)(H,23,26).
What are the key properties of [1-[3-carbamoyl-6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] N-tert-butylcarbamate?
[1-[3-carbamoyl-6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] N-tert-butylcarbamate has a molecular weight of 388.39 g/mol, XLogP of 2.69, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-carbamoyl-6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] N-tert-butylcarbamate is sourced from PubChem (CID 174652149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).