[3-(4-methylphenyl)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl] N-[(2R)-1-methoxypropan-2-yl]carbamate

C20H20F3N5O3 — CID 122505829

IUPAC[3-(4-methylphenyl)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl] N-[(2R)-1-methoxypropan-2-yl]carbamate
SMILESCOC[C@@H](C)NC(=O)Oc1cc(-c2ccc(C)cc2)cc(-n2nnnc2C(F)(F)F)c1
InChIInChI=1S/C20H20F3N5O3/c1-12-4-6-14(7-5-12)15-8-16(28-18(20(21,22)23)25-26-27-28)10-17(9-15)31-19(29)24-13(2)11-30-3/h4-10,13H,11H2,1-3H3,(H,24,29)/t13-/m1/s1
InChIKeyCROMPUISKVLWHB-CYBMUJFWSA-N
MW435.41 g/mol
LogP3.78
Rot. Bonds6

About [3-(4-methylphenyl)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl] N-[(2R)-1-methoxypropan-2-yl]carbamate

[3-(4-methylphenyl)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl] N-[(2R)-1-methoxypropan-2-yl]carbamate (PubChem CID 122505829) has the molecular formula C20H20F3N5O3 and a molecular weight of 435.41 g/mol. Its IUPAC name is [3-(4-methylphenyl)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl] N-[(2R)-1-methoxypropan-2-yl]carbamate.

Molecular Properties

Compound Name[3-(4-methylphenyl)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl] N-[(2R)-1-methoxypropan-2-yl]carbamate
PubChem CID122505829
Molecular FormulaC20H20F3N5O3
Molecular Weight435.41 g/mol
Exact Mass435.15
IUPAC Name[3-(4-methylphenyl)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl] N-[(2R)-1-methoxypropan-2-yl]carbamate
SMILESCOC[C@@H](C)NC(=O)Oc1cc(-c2ccc(C)cc2)cc(-n2nnnc2C(F)(F)F)c1
InChIInChI=1S/C20H20F3N5O3/c1-12-4-6-14(7-5-12)15-8-16(28-18(20(21,22)23)25-26-27-28)10-17(9-15)31-19(29)24-13(2)11-30-3/h4-10,13H,11H2,1-3H3,(H,24,29)/t13-/m1/s1
InChIKeyCROMPUISKVLWHB-CYBMUJFWSA-N
XLogP3.78
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.41
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-(4-methylphenyl)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl] N-[(2R)-1-methoxypropan-2-yl]carbamate?
The IUPAC name of [3-(4-methylphenyl)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl] N-[(2R)-1-methoxypropan-2-yl]carbamate (CID 122505829) is [3-(4-methylphenyl)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl] N-[(2R)-1-methoxypropan-2-yl]carbamate.
What is the SMILES notation for [3-(4-methylphenyl)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl] N-[(2R)-1-methoxypropan-2-yl]carbamate?
The canonical SMILES for [3-(4-methylphenyl)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl] N-[(2R)-1-methoxypropan-2-yl]carbamate is COC[C@@H](C)NC(=O)Oc1cc(-c2ccc(C)cc2)cc(-n2nnnc2C(F)(F)F)c1.
What is the InChIKey of [3-(4-methylphenyl)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl] N-[(2R)-1-methoxypropan-2-yl]carbamate?
The InChIKey is CROMPUISKVLWHB-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H20F3N5O3/c1-12-4-6-14(7-5-12)15-8-16(28-18(20(21,22)23)25-26-27-28)10-17(9-15)31-19(29)24-13(2)11-30-3/h4-10,13H,11H2,1-3H3,(H,24,29)/t13-/m1/s1.
What are the key properties of [3-(4-methylphenyl)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl] N-[(2R)-1-methoxypropan-2-yl]carbamate?
[3-(4-methylphenyl)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl] N-[(2R)-1-methoxypropan-2-yl]carbamate has a molecular weight of 435.41 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methylphenyl)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl] N-[(2R)-1-methoxypropan-2-yl]carbamate is sourced from PubChem (CID 122505829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).