tert-butyl N-[1-[2-(5-chloro-3-fluoro-1,2-dihydropyridin-2-yl)-2,2-difluoroethyl]piperidin-4-yl]carbamate

C17H25ClF3N3O2 — CID 137467732

IUPACtert-butyl N-[1-[2-(5-chloro-3-fluoro-1,2-dihydropyridin-2-yl)-2,2-difluoroethyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(CC(F)(F)C2NC=C(Cl)C=C2F)CC1
InChIInChI=1S/C17H25ClF3N3O2/c1-16(2,3)26-15(25)23-12-4-6-24(7-5-12)10-17(20,21)14-13(19)8-11(18)9-22-14/h8-9,12,14,22H,4-7,10H2,1-3H3,(H,23,25)
InChIKeyISBMTCHNPHSGEZ-UHFFFAOYSA-N
MW395.85 g/mol
LogP3.52
Rot. Bonds4

About tert-butyl N-[1-[2-(5-chloro-3-fluoro-1,2-dihydropyridin-2-yl)-2,2-difluoroethyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[2-(5-chloro-3-fluoro-1,2-dihydropyridin-2-yl)-2,2-difluoroethyl]piperidin-4-yl]carbamate (PubChem CID 137467732) has the molecular formula C17H25ClF3N3O2 and a molecular weight of 395.85 g/mol. Its IUPAC name is tert-butyl N-[1-[2-(5-chloro-3-fluoro-1,2-dihydropyridin-2-yl)-2,2-difluoroethyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-(5-chloro-3-fluoro-1,2-dihydropyridin-2-yl)-2,2-difluoroethyl]piperidin-4-yl]carbamate
PubChem CID137467732
Molecular FormulaC17H25ClF3N3O2
Molecular Weight395.85 g/mol
Exact Mass395.16
IUPAC Nametert-butyl N-[1-[2-(5-chloro-3-fluoro-1,2-dihydropyridin-2-yl)-2,2-difluoroethyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(CC(F)(F)C2NC=C(Cl)C=C2F)CC1
InChIInChI=1S/C17H25ClF3N3O2/c1-16(2,3)26-15(25)23-12-4-6-24(7-5-12)10-17(20,21)14-13(19)8-11(18)9-22-14/h8-9,12,14,22H,4-7,10H2,1-3H3,(H,23,25)
InChIKeyISBMTCHNPHSGEZ-UHFFFAOYSA-N
XLogP3.52
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.85
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-(5-chloro-3-fluoro-1,2-dihydropyridin-2-yl)-2,2-difluoroethyl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[2-(5-chloro-3-fluoro-1,2-dihydropyridin-2-yl)-2,2-difluoroethyl]piperidin-4-yl]carbamate (CID 137467732) is tert-butyl N-[1-[2-(5-chloro-3-fluoro-1,2-dihydropyridin-2-yl)-2,2-difluoroethyl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[2-(5-chloro-3-fluoro-1,2-dihydropyridin-2-yl)-2,2-difluoroethyl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[2-(5-chloro-3-fluoro-1,2-dihydropyridin-2-yl)-2,2-difluoroethyl]piperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(CC(F)(F)C2NC=C(Cl)C=C2F)CC1.
What is the InChIKey of tert-butyl N-[1-[2-(5-chloro-3-fluoro-1,2-dihydropyridin-2-yl)-2,2-difluoroethyl]piperidin-4-yl]carbamate?
The InChIKey is ISBMTCHNPHSGEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClF3N3O2/c1-16(2,3)26-15(25)23-12-4-6-24(7-5-12)10-17(20,21)14-13(19)8-11(18)9-22-14/h8-9,12,14,22H,4-7,10H2,1-3H3,(H,23,25).
What are the key properties of tert-butyl N-[1-[2-(5-chloro-3-fluoro-1,2-dihydropyridin-2-yl)-2,2-difluoroethyl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[2-(5-chloro-3-fluoro-1,2-dihydropyridin-2-yl)-2,2-difluoroethyl]piperidin-4-yl]carbamate has a molecular weight of 395.85 g/mol, XLogP of 3.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-(5-chloro-3-fluoro-1,2-dihydropyridin-2-yl)-2,2-difluoroethyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 137467732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).