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

C21H23ClFN5O3 — CID 122505921

IUPAC[3-(4-chloro-2-fluorophenyl)-5-(5-propan-2-yltetrazol-1-yl)phenyl] N-[(2R)-1-methoxypropan-2-yl]carbamate
SMILESCOC[C@@H](C)NC(=O)Oc1cc(-c2ccc(Cl)cc2F)cc(-n2nnnc2C(C)C)c1
InChIInChI=1S/C21H23ClFN5O3/c1-12(2)20-25-26-27-28(20)16-7-14(18-6-5-15(22)9-19(18)23)8-17(10-16)31-21(29)24-13(3)11-30-4/h5-10,12-13H,11H2,1-4H3,(H,24,29)/t13-/m1/s1
InChIKeyBKIBOSVLMQQYHY-CYBMUJFWSA-N
MW447.90 g/mol
LogP4.37
Rot. Bonds7

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

[3-(4-chloro-2-fluorophenyl)-5-(5-propan-2-yltetrazol-1-yl)phenyl] N-[(2R)-1-methoxypropan-2-yl]carbamate (PubChem CID 122505921) has the molecular formula C21H23ClFN5O3 and a molecular weight of 447.90 g/mol. Its IUPAC name is [3-(4-chloro-2-fluorophenyl)-5-(5-propan-2-yltetrazol-1-yl)phenyl] N-[(2R)-1-methoxypropan-2-yl]carbamate.

Molecular Properties

Compound Name[3-(4-chloro-2-fluorophenyl)-5-(5-propan-2-yltetrazol-1-yl)phenyl] N-[(2R)-1-methoxypropan-2-yl]carbamate
PubChem CID122505921
Molecular FormulaC21H23ClFN5O3
Molecular Weight447.90 g/mol
Exact Mass447.15
IUPAC Name[3-(4-chloro-2-fluorophenyl)-5-(5-propan-2-yltetrazol-1-yl)phenyl] N-[(2R)-1-methoxypropan-2-yl]carbamate
SMILESCOC[C@@H](C)NC(=O)Oc1cc(-c2ccc(Cl)cc2F)cc(-n2nnnc2C(C)C)c1
InChIInChI=1S/C21H23ClFN5O3/c1-12(2)20-25-26-27-28(20)16-7-14(18-6-5-15(22)9-19(18)23)8-17(10-16)31-21(29)24-13(3)11-30-4/h5-10,12-13H,11H2,1-4H3,(H,24,29)/t13-/m1/s1
InChIKeyBKIBOSVLMQQYHY-CYBMUJFWSA-N
XLogP4.37
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.90
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-(4-chloro-2-fluorophenyl)-5-(5-propan-2-yltetrazol-1-yl)phenyl] N-[(2R)-1-methoxypropan-2-yl]carbamate?
The IUPAC name of [3-(4-chloro-2-fluorophenyl)-5-(5-propan-2-yltetrazol-1-yl)phenyl] N-[(2R)-1-methoxypropan-2-yl]carbamate (CID 122505921) is [3-(4-chloro-2-fluorophenyl)-5-(5-propan-2-yltetrazol-1-yl)phenyl] N-[(2R)-1-methoxypropan-2-yl]carbamate.
What is the SMILES notation for [3-(4-chloro-2-fluorophenyl)-5-(5-propan-2-yltetrazol-1-yl)phenyl] N-[(2R)-1-methoxypropan-2-yl]carbamate?
The canonical SMILES for [3-(4-chloro-2-fluorophenyl)-5-(5-propan-2-yltetrazol-1-yl)phenyl] N-[(2R)-1-methoxypropan-2-yl]carbamate is COC[C@@H](C)NC(=O)Oc1cc(-c2ccc(Cl)cc2F)cc(-n2nnnc2C(C)C)c1.
What is the InChIKey of [3-(4-chloro-2-fluorophenyl)-5-(5-propan-2-yltetrazol-1-yl)phenyl] N-[(2R)-1-methoxypropan-2-yl]carbamate?
The InChIKey is BKIBOSVLMQQYHY-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H23ClFN5O3/c1-12(2)20-25-26-27-28(20)16-7-14(18-6-5-15(22)9-19(18)23)8-17(10-16)31-21(29)24-13(3)11-30-4/h5-10,12-13H,11H2,1-4H3,(H,24,29)/t13-/m1/s1.
What are the key properties of [3-(4-chloro-2-fluorophenyl)-5-(5-propan-2-yltetrazol-1-yl)phenyl] N-[(2R)-1-methoxypropan-2-yl]carbamate?
[3-(4-chloro-2-fluorophenyl)-5-(5-propan-2-yltetrazol-1-yl)phenyl] N-[(2R)-1-methoxypropan-2-yl]carbamate has a molecular weight of 447.90 g/mol, XLogP of 4.37, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chloro-2-fluorophenyl)-5-(5-propan-2-yltetrazol-1-yl)phenyl] N-[(2R)-1-methoxypropan-2-yl]carbamate is sourced from PubChem (CID 122505921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).