[3-[5-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]tetrazol-2-yl]-1-hydroxy-4,4-dimethylpentan-2-yl] carbamate

C20H22ClFN6O4 — CID 175498934

IUPAC[3-[5-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]tetrazol-2-yl]-1-hydroxy-4,4-dimethylpentan-2-yl] carbamate
SMILESCC(C)(C)C(C(CO)OC(N)=O)n1nnc(-c2ccc(Oc3ncc(Cl)cc3F)cc2)n1
InChIInChI=1S/C20H22ClFN6O4/c1-20(2,3)16(15(10-29)32-19(23)30)28-26-17(25-27-28)11-4-6-13(7-5-11)31-18-14(22)8-12(21)9-24-18/h4-9,15-16,29H,10H2,1-3H3,(H2,23,30)
InChIKeyCRBFECYSDSEXHU-UHFFFAOYSA-N
MW464.89 g/mol
LogP3.36
Rot. Bonds7

About [3-[5-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]tetrazol-2-yl]-1-hydroxy-4,4-dimethylpentan-2-yl] carbamate

[3-[5-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]tetrazol-2-yl]-1-hydroxy-4,4-dimethylpentan-2-yl] carbamate (PubChem CID 175498934) has the molecular formula C20H22ClFN6O4 and a molecular weight of 464.89 g/mol. Its IUPAC name is [3-[5-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]tetrazol-2-yl]-1-hydroxy-4,4-dimethylpentan-2-yl] carbamate.

Molecular Properties

Compound Name[3-[5-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]tetrazol-2-yl]-1-hydroxy-4,4-dimethylpentan-2-yl] carbamate
PubChem CID175498934
Molecular FormulaC20H22ClFN6O4
Molecular Weight464.89 g/mol
Exact Mass464.14
IUPAC Name[3-[5-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]tetrazol-2-yl]-1-hydroxy-4,4-dimethylpentan-2-yl] carbamate
SMILESCC(C)(C)C(C(CO)OC(N)=O)n1nnc(-c2ccc(Oc3ncc(Cl)cc3F)cc2)n1
InChIInChI=1S/C20H22ClFN6O4/c1-20(2,3)16(15(10-29)32-19(23)30)28-26-17(25-27-28)11-4-6-13(7-5-11)31-18-14(22)8-12(21)9-24-18/h4-9,15-16,29H,10H2,1-3H3,(H2,23,30)
InChIKeyCRBFECYSDSEXHU-UHFFFAOYSA-N
XLogP3.36
TPSA138.27 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 ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [3-[5-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]tetrazol-2-yl]-1-hydroxy-4,4-dimethylpentan-2-yl] carbamate?
The IUPAC name of [3-[5-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]tetrazol-2-yl]-1-hydroxy-4,4-dimethylpentan-2-yl] carbamate (CID 175498934) is [3-[5-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]tetrazol-2-yl]-1-hydroxy-4,4-dimethylpentan-2-yl] carbamate.
What is the SMILES notation for [3-[5-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]tetrazol-2-yl]-1-hydroxy-4,4-dimethylpentan-2-yl] carbamate?
The canonical SMILES for [3-[5-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]tetrazol-2-yl]-1-hydroxy-4,4-dimethylpentan-2-yl] carbamate is CC(C)(C)C(C(CO)OC(N)=O)n1nnc(-c2ccc(Oc3ncc(Cl)cc3F)cc2)n1.
What is the InChIKey of [3-[5-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]tetrazol-2-yl]-1-hydroxy-4,4-dimethylpentan-2-yl] carbamate?
The InChIKey is CRBFECYSDSEXHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClFN6O4/c1-20(2,3)16(15(10-29)32-19(23)30)28-26-17(25-27-28)11-4-6-13(7-5-11)31-18-14(22)8-12(21)9-24-18/h4-9,15-16,29H,10H2,1-3H3,(H2,23,30).
What are the key properties of [3-[5-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]tetrazol-2-yl]-1-hydroxy-4,4-dimethylpentan-2-yl] carbamate?
[3-[5-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]tetrazol-2-yl]-1-hydroxy-4,4-dimethylpentan-2-yl] carbamate has a molecular weight of 464.89 g/mol, XLogP of 3.36, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]tetrazol-2-yl]-1-hydroxy-4,4-dimethylpentan-2-yl] carbamate is sourced from PubChem (CID 175498934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).