tert-butyl N-[2,2-difluoro-2-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]ethyl]-N-piperidin-4-ylcarbamate

C18H23F6N3O2 — CID 118559711

IUPACtert-butyl N-[2,2-difluoro-2-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]ethyl]-N-piperidin-4-ylcarbamate
SMILESCC(C)(C)OC(=O)N(CC(F)(F)c1ncc(C(F)(F)F)cc1F)C1CCNCC1
InChIInChI=1S/C18H23F6N3O2/c1-16(2,3)29-15(28)27(12-4-6-25-7-5-12)10-17(20,21)14-13(19)8-11(9-26-14)18(22,23)24/h8-9,12,25H,4-7,10H2,1-3H3
InChIKeyCBHMXFDALWKBMK-UHFFFAOYSA-N
MW427.39 g/mol
LogP4.32
Rot. Bonds4

About tert-butyl N-[2,2-difluoro-2-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]ethyl]-N-piperidin-4-ylcarbamate

tert-butyl N-[2,2-difluoro-2-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]ethyl]-N-piperidin-4-ylcarbamate (PubChem CID 118559711) has the molecular formula C18H23F6N3O2 and a molecular weight of 427.39 g/mol. Its IUPAC name is tert-butyl N-[2,2-difluoro-2-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]ethyl]-N-piperidin-4-ylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2,2-difluoro-2-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]ethyl]-N-piperidin-4-ylcarbamate
PubChem CID118559711
Molecular FormulaC18H23F6N3O2
Molecular Weight427.39 g/mol
Exact Mass427.17
IUPAC Nametert-butyl N-[2,2-difluoro-2-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]ethyl]-N-piperidin-4-ylcarbamate
SMILESCC(C)(C)OC(=O)N(CC(F)(F)c1ncc(C(F)(F)F)cc1F)C1CCNCC1
InChIInChI=1S/C18H23F6N3O2/c1-16(2,3)29-15(28)27(12-4-6-25-7-5-12)10-17(20,21)14-13(19)8-11(9-26-14)18(22,23)24/h8-9,12,25H,4-7,10H2,1-3H3
InChIKeyCBHMXFDALWKBMK-UHFFFAOYSA-N
XLogP4.32
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.39
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2,2-difluoro-2-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]ethyl]-N-piperidin-4-ylcarbamate?
The IUPAC name of tert-butyl N-[2,2-difluoro-2-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]ethyl]-N-piperidin-4-ylcarbamate (CID 118559711) is tert-butyl N-[2,2-difluoro-2-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]ethyl]-N-piperidin-4-ylcarbamate.
What is the SMILES notation for tert-butyl N-[2,2-difluoro-2-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]ethyl]-N-piperidin-4-ylcarbamate?
The canonical SMILES for tert-butyl N-[2,2-difluoro-2-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]ethyl]-N-piperidin-4-ylcarbamate is CC(C)(C)OC(=O)N(CC(F)(F)c1ncc(C(F)(F)F)cc1F)C1CCNCC1.
What is the InChIKey of tert-butyl N-[2,2-difluoro-2-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]ethyl]-N-piperidin-4-ylcarbamate?
The InChIKey is CBHMXFDALWKBMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F6N3O2/c1-16(2,3)29-15(28)27(12-4-6-25-7-5-12)10-17(20,21)14-13(19)8-11(9-26-14)18(22,23)24/h8-9,12,25H,4-7,10H2,1-3H3.
What are the key properties of tert-butyl N-[2,2-difluoro-2-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]ethyl]-N-piperidin-4-ylcarbamate?
tert-butyl N-[2,2-difluoro-2-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]ethyl]-N-piperidin-4-ylcarbamate has a molecular weight of 427.39 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2,2-difluoro-2-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]ethyl]-N-piperidin-4-ylcarbamate is sourced from PubChem (CID 118559711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).