2-methylbutan-2-yl (2R)-2-[4-(3,4-dimethylphenyl)piperazine-1-carbonyl]-4-(4,4,4-trifluorobutyl)piperazine-1-carboxylate

C27H41F3N4O3 — CID 143491990

IUPAC2-methylbutan-2-yl (2R)-2-[4-(3,4-dimethylphenyl)piperazine-1-carbonyl]-4-(4,4,4-trifluorobutyl)piperazine-1-carboxylate
SMILESCCC(C)(C)OC(=O)N1CCN(CCCC(F)(F)F)C[C@@H]1C(=O)N1CCN(c2ccc(C)c(C)c2)CC1
InChIInChI=1S/C27H41F3N4O3/c1-6-26(4,5)37-25(36)34-17-12-31(11-7-10-27(28,29)30)19-23(34)24(35)33-15-13-32(14-16-33)22-9-8-20(2)21(3)18-22/h8-9,18,23H,6-7,10-17,19H2,1-5H3/t23-/m1/s1
InChIKeyIDTPEUDMECACLA-HSZRJFAPSA-N
MW526.64 g/mol
LogP4.61
Rot. Bonds7

About 2-methylbutan-2-yl (2R)-2-[4-(3,4-dimethylphenyl)piperazine-1-carbonyl]-4-(4,4,4-trifluorobutyl)piperazine-1-carboxylate

2-methylbutan-2-yl (2R)-2-[4-(3,4-dimethylphenyl)piperazine-1-carbonyl]-4-(4,4,4-trifluorobutyl)piperazine-1-carboxylate (PubChem CID 143491990) has the molecular formula C27H41F3N4O3 and a molecular weight of 526.64 g/mol. Its IUPAC name is 2-methylbutan-2-yl (2R)-2-[4-(3,4-dimethylphenyl)piperazine-1-carbonyl]-4-(4,4,4-trifluorobutyl)piperazine-1-carboxylate.

Molecular Properties

Compound Name2-methylbutan-2-yl (2R)-2-[4-(3,4-dimethylphenyl)piperazine-1-carbonyl]-4-(4,4,4-trifluorobutyl)piperazine-1-carboxylate
PubChem CID143491990
Molecular FormulaC27H41F3N4O3
Molecular Weight526.64 g/mol
Exact Mass526.31
IUPAC Name2-methylbutan-2-yl (2R)-2-[4-(3,4-dimethylphenyl)piperazine-1-carbonyl]-4-(4,4,4-trifluorobutyl)piperazine-1-carboxylate
SMILESCCC(C)(C)OC(=O)N1CCN(CCCC(F)(F)F)C[C@@H]1C(=O)N1CCN(c2ccc(C)c(C)c2)CC1
InChIInChI=1S/C27H41F3N4O3/c1-6-26(4,5)37-25(36)34-17-12-31(11-7-10-27(28,29)30)19-23(34)24(35)33-15-13-32(14-16-33)22-9-8-20(2)21(3)18-22/h8-9,18,23H,6-7,10-17,19H2,1-5H3/t23-/m1/s1
InChIKeyIDTPEUDMECACLA-HSZRJFAPSA-N
XLogP4.61
TPSA56.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.64
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylbutan-2-yl (2R)-2-[4-(3,4-dimethylphenyl)piperazine-1-carbonyl]-4-(4,4,4-trifluorobutyl)piperazine-1-carboxylate?
The IUPAC name of 2-methylbutan-2-yl (2R)-2-[4-(3,4-dimethylphenyl)piperazine-1-carbonyl]-4-(4,4,4-trifluorobutyl)piperazine-1-carboxylate (CID 143491990) is 2-methylbutan-2-yl (2R)-2-[4-(3,4-dimethylphenyl)piperazine-1-carbonyl]-4-(4,4,4-trifluorobutyl)piperazine-1-carboxylate.
What is the SMILES notation for 2-methylbutan-2-yl (2R)-2-[4-(3,4-dimethylphenyl)piperazine-1-carbonyl]-4-(4,4,4-trifluorobutyl)piperazine-1-carboxylate?
The canonical SMILES for 2-methylbutan-2-yl (2R)-2-[4-(3,4-dimethylphenyl)piperazine-1-carbonyl]-4-(4,4,4-trifluorobutyl)piperazine-1-carboxylate is CCC(C)(C)OC(=O)N1CCN(CCCC(F)(F)F)C[C@@H]1C(=O)N1CCN(c2ccc(C)c(C)c2)CC1.
What is the InChIKey of 2-methylbutan-2-yl (2R)-2-[4-(3,4-dimethylphenyl)piperazine-1-carbonyl]-4-(4,4,4-trifluorobutyl)piperazine-1-carboxylate?
The InChIKey is IDTPEUDMECACLA-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H41F3N4O3/c1-6-26(4,5)37-25(36)34-17-12-31(11-7-10-27(28,29)30)19-23(34)24(35)33-15-13-32(14-16-33)22-9-8-20(2)21(3)18-22/h8-9,18,23H,6-7,10-17,19H2,1-5H3/t23-/m1/s1.
What are the key properties of 2-methylbutan-2-yl (2R)-2-[4-(3,4-dimethylphenyl)piperazine-1-carbonyl]-4-(4,4,4-trifluorobutyl)piperazine-1-carboxylate?
2-methylbutan-2-yl (2R)-2-[4-(3,4-dimethylphenyl)piperazine-1-carbonyl]-4-(4,4,4-trifluorobutyl)piperazine-1-carboxylate has a molecular weight of 526.64 g/mol, XLogP of 4.61, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutan-2-yl (2R)-2-[4-(3,4-dimethylphenyl)piperazine-1-carbonyl]-4-(4,4,4-trifluorobutyl)piperazine-1-carboxylate is sourced from PubChem (CID 143491990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).