tert-butyl N-[1-[2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]tetrazol-5-yl]-3-hydroxypropan-2-yl]carbamate

C20H22ClFN6O4 — CID 166021424

IUPACtert-butyl N-[1-[2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]tetrazol-5-yl]-3-hydroxypropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(CO)Cc1nnn(-c2ccc(Oc3ncc(Cl)cc3F)cc2)n1
InChIInChI=1S/C20H22ClFN6O4/c1-20(2,3)32-19(30)24-13(11-29)9-17-25-27-28(26-17)14-4-6-15(7-5-14)31-18-16(22)8-12(21)10-23-18/h4-8,10,13,29H,9,11H2,1-3H3,(H,24,30)
InChIKeyNNLXULVXINTKTC-UHFFFAOYSA-N
MW464.89 g/mol
LogP3.07
Rot. Bonds7

About tert-butyl N-[1-[2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]tetrazol-5-yl]-3-hydroxypropan-2-yl]carbamate

tert-butyl N-[1-[2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]tetrazol-5-yl]-3-hydroxypropan-2-yl]carbamate (PubChem CID 166021424) has the molecular formula C20H22ClFN6O4 and a molecular weight of 464.89 g/mol. Its IUPAC name is tert-butyl N-[1-[2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]tetrazol-5-yl]-3-hydroxypropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]tetrazol-5-yl]-3-hydroxypropan-2-yl]carbamate
PubChem CID166021424
Molecular FormulaC20H22ClFN6O4
Molecular Weight464.89 g/mol
Exact Mass464.14
IUPAC Nametert-butyl N-[1-[2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]tetrazol-5-yl]-3-hydroxypropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(CO)Cc1nnn(-c2ccc(Oc3ncc(Cl)cc3F)cc2)n1
InChIInChI=1S/C20H22ClFN6O4/c1-20(2,3)32-19(30)24-13(11-29)9-17-25-27-28(26-17)14-4-6-15(7-5-14)31-18-16(22)8-12(21)10-23-18/h4-8,10,13,29H,9,11H2,1-3H3,(H,24,30)
InChIKeyNNLXULVXINTKTC-UHFFFAOYSA-N
XLogP3.07
TPSA124.28 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.89
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]tetrazol-5-yl]-3-hydroxypropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]tetrazol-5-yl]-3-hydroxypropan-2-yl]carbamate (CID 166021424) is tert-butyl N-[1-[2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]tetrazol-5-yl]-3-hydroxypropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]tetrazol-5-yl]-3-hydroxypropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]tetrazol-5-yl]-3-hydroxypropan-2-yl]carbamate is CC(C)(C)OC(=O)NC(CO)Cc1nnn(-c2ccc(Oc3ncc(Cl)cc3F)cc2)n1.
What is the InChIKey of tert-butyl N-[1-[2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]tetrazol-5-yl]-3-hydroxypropan-2-yl]carbamate?
The InChIKey is NNLXULVXINTKTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClFN6O4/c1-20(2,3)32-19(30)24-13(11-29)9-17-25-27-28(26-17)14-4-6-15(7-5-14)31-18-16(22)8-12(21)10-23-18/h4-8,10,13,29H,9,11H2,1-3H3,(H,24,30).
What are the key properties of tert-butyl N-[1-[2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]tetrazol-5-yl]-3-hydroxypropan-2-yl]carbamate?
tert-butyl N-[1-[2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]tetrazol-5-yl]-3-hydroxypropan-2-yl]carbamate has a molecular weight of 464.89 g/mol, XLogP of 3.07, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]tetrazol-5-yl]-3-hydroxypropan-2-yl]carbamate is sourced from PubChem (CID 166021424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).