[3-(5-ethyltetrazol-1-yl)-5-(2-fluoro-4-methylphenyl)phenyl] N-(1-hydroxypropan-2-yl)carbamate

C20H22FN5O3 — CID 122505823

IUPAC[3-(5-ethyltetrazol-1-yl)-5-(2-fluoro-4-methylphenyl)phenyl] N-(1-hydroxypropan-2-yl)carbamate
SMILESCCc1nnnn1-c1cc(OC(=O)NC(C)CO)cc(-c2ccc(C)cc2F)c1
InChIInChI=1S/C20H22FN5O3/c1-4-19-23-24-25-26(19)15-8-14(17-6-5-12(2)7-18(17)21)9-16(10-15)29-20(28)22-13(3)11-27/h5-10,13,27H,4,11H2,1-3H3,(H,22,28)
InChIKeyXHGFSOXCKKYSEK-UHFFFAOYSA-N
MW399.43 g/mol
LogP2.81
Rot. Bonds6

About [3-(5-ethyltetrazol-1-yl)-5-(2-fluoro-4-methylphenyl)phenyl] N-(1-hydroxypropan-2-yl)carbamate

[3-(5-ethyltetrazol-1-yl)-5-(2-fluoro-4-methylphenyl)phenyl] N-(1-hydroxypropan-2-yl)carbamate (PubChem CID 122505823) has the molecular formula C20H22FN5O3 and a molecular weight of 399.43 g/mol. Its IUPAC name is [3-(5-ethyltetrazol-1-yl)-5-(2-fluoro-4-methylphenyl)phenyl] N-(1-hydroxypropan-2-yl)carbamate.

Molecular Properties

Compound Name[3-(5-ethyltetrazol-1-yl)-5-(2-fluoro-4-methylphenyl)phenyl] N-(1-hydroxypropan-2-yl)carbamate
PubChem CID122505823
Molecular FormulaC20H22FN5O3
Molecular Weight399.43 g/mol
Exact Mass399.17
IUPAC Name[3-(5-ethyltetrazol-1-yl)-5-(2-fluoro-4-methylphenyl)phenyl] N-(1-hydroxypropan-2-yl)carbamate
SMILESCCc1nnnn1-c1cc(OC(=O)NC(C)CO)cc(-c2ccc(C)cc2F)c1
InChIInChI=1S/C20H22FN5O3/c1-4-19-23-24-25-26(19)15-8-14(17-6-5-12(2)7-18(17)21)9-16(10-15)29-20(28)22-13(3)11-27/h5-10,13,27H,4,11H2,1-3H3,(H,22,28)
InChIKeyXHGFSOXCKKYSEK-UHFFFAOYSA-N
XLogP2.81
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-(5-ethyltetrazol-1-yl)-5-(2-fluoro-4-methylphenyl)phenyl] N-(1-hydroxypropan-2-yl)carbamate?
The IUPAC name of [3-(5-ethyltetrazol-1-yl)-5-(2-fluoro-4-methylphenyl)phenyl] N-(1-hydroxypropan-2-yl)carbamate (CID 122505823) is [3-(5-ethyltetrazol-1-yl)-5-(2-fluoro-4-methylphenyl)phenyl] N-(1-hydroxypropan-2-yl)carbamate.
What is the SMILES notation for [3-(5-ethyltetrazol-1-yl)-5-(2-fluoro-4-methylphenyl)phenyl] N-(1-hydroxypropan-2-yl)carbamate?
The canonical SMILES for [3-(5-ethyltetrazol-1-yl)-5-(2-fluoro-4-methylphenyl)phenyl] N-(1-hydroxypropan-2-yl)carbamate is CCc1nnnn1-c1cc(OC(=O)NC(C)CO)cc(-c2ccc(C)cc2F)c1.
What is the InChIKey of [3-(5-ethyltetrazol-1-yl)-5-(2-fluoro-4-methylphenyl)phenyl] N-(1-hydroxypropan-2-yl)carbamate?
The InChIKey is XHGFSOXCKKYSEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5O3/c1-4-19-23-24-25-26(19)15-8-14(17-6-5-12(2)7-18(17)21)9-16(10-15)29-20(28)22-13(3)11-27/h5-10,13,27H,4,11H2,1-3H3,(H,22,28).
What are the key properties of [3-(5-ethyltetrazol-1-yl)-5-(2-fluoro-4-methylphenyl)phenyl] N-(1-hydroxypropan-2-yl)carbamate?
[3-(5-ethyltetrazol-1-yl)-5-(2-fluoro-4-methylphenyl)phenyl] N-(1-hydroxypropan-2-yl)carbamate has a molecular weight of 399.43 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-ethyltetrazol-1-yl)-5-(2-fluoro-4-methylphenyl)phenyl] N-(1-hydroxypropan-2-yl)carbamate is sourced from PubChem (CID 122505823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).