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

C₂₁H₂₃ClFN₅O₃ — CID 122505921

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 CID: 122505921
• Molecular Formula: C₂₁H₂₃ClFN₅O₃
• Molecular Weight: 447.90 g/mol
• Exact Mass: 447.15
• IUPAC Name: [3-(4-chloro-2-fluorophenyl)-5-(5-propan-2-yltetrazol-1-yl)phenyl] N-[(2R)-1-methoxypropan-2-yl]carbamate
• SMILES: COC[C@@H](C)NC(=O)Oc1cc(-c2ccc(Cl)cc2F)cc(-n2nnnc2C(C)C)c1
• InChI: 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
• InChIKey: BKIBOSVLMQQYHY-CYBMUJFWSA-N
• XLogP: 4.37
• TPSA: 91.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.90
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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).

Sources

• PubChem CID 122505921 — identifiers, structure, computed properties (public domain)

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