2-methylpropyl (3R)-3-methyl-4-[[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperazine-1-carboxylate

C19H25F3N6O2 — CID 66654567

IUPAC2-methylpropyl (3R)-3-methyl-4-[[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperazine-1-carboxylate
SMILESCC(C)COC(=O)N1CCN(Cc2nnnn2-c2cccc(C(F)(F)F)c2)[C@H](C)C1
InChIInChI=1S/C19H25F3N6O2/c1-13(2)12-30-18(29)27-8-7-26(14(3)10-27)11-17-23-24-25-28(17)16-6-4-5-15(9-16)19(20,21)22/h4-6,9,13-14H,7-8,10-12H2,1-3H3/t14-/m1/s1
InChIKeyUTIQVOOLAZCXEW-CQSZACIVSA-N
MW426.44 g/mol
LogP2.98
Rot. Bonds5

About 2-methylpropyl (3R)-3-methyl-4-[[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperazine-1-carboxylate

2-methylpropyl (3R)-3-methyl-4-[[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperazine-1-carboxylate (PubChem CID 66654567) has the molecular formula C19H25F3N6O2 and a molecular weight of 426.44 g/mol. Its IUPAC name is 2-methylpropyl (3R)-3-methyl-4-[[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name2-methylpropyl (3R)-3-methyl-4-[[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperazine-1-carboxylate
PubChem CID66654567
Molecular FormulaC19H25F3N6O2
Molecular Weight426.44 g/mol
Exact Mass426.20
IUPAC Name2-methylpropyl (3R)-3-methyl-4-[[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperazine-1-carboxylate
SMILESCC(C)COC(=O)N1CCN(Cc2nnnn2-c2cccc(C(F)(F)F)c2)[C@H](C)C1
InChIInChI=1S/C19H25F3N6O2/c1-13(2)12-30-18(29)27-8-7-26(14(3)10-27)11-17-23-24-25-28(17)16-6-4-5-15(9-16)19(20,21)22/h4-6,9,13-14H,7-8,10-12H2,1-3H3/t14-/m1/s1
InChIKeyUTIQVOOLAZCXEW-CQSZACIVSA-N
XLogP2.98
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.44
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl (3R)-3-methyl-4-[[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperazine-1-carboxylate?
The IUPAC name of 2-methylpropyl (3R)-3-methyl-4-[[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperazine-1-carboxylate (CID 66654567) is 2-methylpropyl (3R)-3-methyl-4-[[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for 2-methylpropyl (3R)-3-methyl-4-[[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperazine-1-carboxylate?
The canonical SMILES for 2-methylpropyl (3R)-3-methyl-4-[[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperazine-1-carboxylate is CC(C)COC(=O)N1CCN(Cc2nnnn2-c2cccc(C(F)(F)F)c2)[C@H](C)C1.
What is the InChIKey of 2-methylpropyl (3R)-3-methyl-4-[[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperazine-1-carboxylate?
The InChIKey is UTIQVOOLAZCXEW-CQSZACIVSA-N. The full InChI is InChI=1S/C19H25F3N6O2/c1-13(2)12-30-18(29)27-8-7-26(14(3)10-27)11-17-23-24-25-28(17)16-6-4-5-15(9-16)19(20,21)22/h4-6,9,13-14H,7-8,10-12H2,1-3H3/t14-/m1/s1.
What are the key properties of 2-methylpropyl (3R)-3-methyl-4-[[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperazine-1-carboxylate?
2-methylpropyl (3R)-3-methyl-4-[[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperazine-1-carboxylate has a molecular weight of 426.44 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl (3R)-3-methyl-4-[[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 66654567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).