[3-(2-chloro-4-fluorophenyl)-5-(5-ethyltetrazol-1-yl)phenyl] N-(1-methoxypropan-2-yl)carbamate

C20H21ClFN5O3 — CID 122505937

IUPAC[3-(2-chloro-4-fluorophenyl)-5-(5-ethyltetrazol-1-yl)phenyl] N-(1-methoxypropan-2-yl)carbamate
SMILESCCc1nnnn1-c1cc(OC(=O)NC(C)COC)cc(-c2ccc(F)cc2Cl)c1
InChIInChI=1S/C20H21ClFN5O3/c1-4-19-24-25-26-27(19)15-7-13(17-6-5-14(22)9-18(17)21)8-16(10-15)30-20(28)23-12(2)11-29-3/h5-10,12H,4,11H2,1-3H3,(H,23,28)
InChIKeyCEXCMGFPWLORMG-UHFFFAOYSA-N
MW433.87 g/mol
LogP3.81
Rot. Bonds7

About [3-(2-chloro-4-fluorophenyl)-5-(5-ethyltetrazol-1-yl)phenyl] N-(1-methoxypropan-2-yl)carbamate

[3-(2-chloro-4-fluorophenyl)-5-(5-ethyltetrazol-1-yl)phenyl] N-(1-methoxypropan-2-yl)carbamate (PubChem CID 122505937) has the molecular formula C20H21ClFN5O3 and a molecular weight of 433.87 g/mol. Its IUPAC name is [3-(2-chloro-4-fluorophenyl)-5-(5-ethyltetrazol-1-yl)phenyl] N-(1-methoxypropan-2-yl)carbamate.

Molecular Properties

Compound Name[3-(2-chloro-4-fluorophenyl)-5-(5-ethyltetrazol-1-yl)phenyl] N-(1-methoxypropan-2-yl)carbamate
PubChem CID122505937
Molecular FormulaC20H21ClFN5O3
Molecular Weight433.87 g/mol
Exact Mass433.13
IUPAC Name[3-(2-chloro-4-fluorophenyl)-5-(5-ethyltetrazol-1-yl)phenyl] N-(1-methoxypropan-2-yl)carbamate
SMILESCCc1nnnn1-c1cc(OC(=O)NC(C)COC)cc(-c2ccc(F)cc2Cl)c1
InChIInChI=1S/C20H21ClFN5O3/c1-4-19-24-25-26-27(19)15-7-13(17-6-5-14(22)9-18(17)21)8-16(10-15)30-20(28)23-12(2)11-29-3/h5-10,12H,4,11H2,1-3H3,(H,23,28)
InChIKeyCEXCMGFPWLORMG-UHFFFAOYSA-N
XLogP3.81
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.87
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[3-(5-ethyltetrazol-1-yl)-5-(4-methylphenyl)phenyl] N-[(2R)-1-methoxypropan-2-yl]carbamate
CID 122505838
[3-(2-chloro-4-methylphenyl)-5-(5-propan-2-yltetrazol-1-yl)phenyl] N-[(2R)-1-methoxypropan-2-yl]carbamate
CID 122505879
[3-(4-chloro-2-fluorophenyl)-5-(5-propan-2-yltetrazol-1-yl)phenyl] N-[(2R)-1-methoxypropan-2-yl]carbamate
CID 122505921
[3-(4-methylphenyl)-5-(5-propyltetrazol-1-yl)phenyl] N-[(2R)-1-methoxypropan-2-yl]carbamate
CID 122505945
3-(2-chloro-4-fluorophenyl)-5-(5-ethyltetrazol-1-yl)benzoic acid
CID 69000545
[3-[5-(methoxymethyl)tetrazol-1-yl]-5-(4-methylphenyl)phenyl] N-(1-methoxypropan-2-yl)carbamate
CID 122505841
[3-(2-chloro-4-fluorophenyl)-5-(5-methyltetrazol-1-yl)phenyl] N-(1-pyrazin-2-ylethyl)carbamate
CID 122635637
3-(2,4-dichlorophenyl)-N-(1-methoxypropan-2-yl)-5-(5-propan-2-yltetrazol-1-yl)benzamide
CID 91194653
[3-[5-(ethoxymethyl)tetrazol-1-yl]-5-(4-methylphenyl)phenyl] N-(1-hydroxypropan-2-yl)carbamate
CID 122505872
[3-(2-fluoro-4-methylphenyl)-5-[5-(1-hydroxyethyl)tetrazol-1-yl]phenyl] N-[(2S)-1-hydroxypropan-2-yl]carbamate
CID 122505923
[3-(5-ethyltetrazol-1-yl)-5-(4-methylphenyl)phenyl] N-(1-pyridazin-3-ylethyl)carbamate
CID 122635642
[3-(5-ethyltetrazol-1-yl)-5-(4-methylphenyl)phenyl] N-(2-hydroxyethyl)carbamate
CID 122505888

Frequently Asked Questions

What is the IUPAC name of [3-(2-chloro-4-fluorophenyl)-5-(5-ethyltetrazol-1-yl)phenyl] N-(1-methoxypropan-2-yl)carbamate?
The IUPAC name of [3-(2-chloro-4-fluorophenyl)-5-(5-ethyltetrazol-1-yl)phenyl] N-(1-methoxypropan-2-yl)carbamate (CID 122505937) is [3-(2-chloro-4-fluorophenyl)-5-(5-ethyltetrazol-1-yl)phenyl] N-(1-methoxypropan-2-yl)carbamate.
What is the SMILES notation for [3-(2-chloro-4-fluorophenyl)-5-(5-ethyltetrazol-1-yl)phenyl] N-(1-methoxypropan-2-yl)carbamate?
The canonical SMILES for [3-(2-chloro-4-fluorophenyl)-5-(5-ethyltetrazol-1-yl)phenyl] N-(1-methoxypropan-2-yl)carbamate is CCc1nnnn1-c1cc(OC(=O)NC(C)COC)cc(-c2ccc(F)cc2Cl)c1.
What is the InChIKey of [3-(2-chloro-4-fluorophenyl)-5-(5-ethyltetrazol-1-yl)phenyl] N-(1-methoxypropan-2-yl)carbamate?
The InChIKey is CEXCMGFPWLORMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClFN5O3/c1-4-19-24-25-26-27(19)15-7-13(17-6-5-14(22)9-18(17)21)8-16(10-15)30-20(28)23-12(2)11-29-3/h5-10,12H,4,11H2,1-3H3,(H,23,28).
What are the key properties of [3-(2-chloro-4-fluorophenyl)-5-(5-ethyltetrazol-1-yl)phenyl] N-(1-methoxypropan-2-yl)carbamate?
[3-(2-chloro-4-fluorophenyl)-5-(5-ethyltetrazol-1-yl)phenyl] N-(1-methoxypropan-2-yl)carbamate has a molecular weight of 433.87 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-chloro-4-fluorophenyl)-5-(5-ethyltetrazol-1-yl)phenyl] N-(1-methoxypropan-2-yl)carbamate is sourced from PubChem (CID 122505937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).