2-methylbutan-2-yl 4-[2-[1-(tert-butylsulfinylamino)-2-methylpropyl]-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate

C25H40F3N3O3S — CID 143044262

IUPAC2-methylbutan-2-yl 4-[2-[1-(tert-butylsulfinylamino)-2-methylpropyl]-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate
SMILESCCC(C)(C)OC(=O)N1CCN(c2ccc(C(F)(F)F)cc2C(NS(=O)C(C)(C)C)C(C)C)CC1
InChIInChI=1S/C25H40F3N3O3S/c1-9-24(7,8)34-22(32)31-14-12-30(13-15-31)20-11-10-18(25(26,27)28)16-19(20)21(17(2)3)29-35(33)23(4,5)6/h10-11,16-17,21,29H,9,12-15H2,1-8H3
InChIKeyXKLDKRIPNCZPJM-UHFFFAOYSA-N
MW519.67 g/mol
LogP5.90
Rot. Bonds7

About 2-methylbutan-2-yl 4-[2-[1-(tert-butylsulfinylamino)-2-methylpropyl]-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate

2-methylbutan-2-yl 4-[2-[1-(tert-butylsulfinylamino)-2-methylpropyl]-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate (PubChem CID 143044262) has the molecular formula C25H40F3N3O3S and a molecular weight of 519.67 g/mol. Its IUPAC name is 2-methylbutan-2-yl 4-[2-[1-(tert-butylsulfinylamino)-2-methylpropyl]-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name2-methylbutan-2-yl 4-[2-[1-(tert-butylsulfinylamino)-2-methylpropyl]-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate
PubChem CID143044262
Molecular FormulaC25H40F3N3O3S
Molecular Weight519.67 g/mol
Exact Mass519.27
IUPAC Name2-methylbutan-2-yl 4-[2-[1-(tert-butylsulfinylamino)-2-methylpropyl]-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate
SMILESCCC(C)(C)OC(=O)N1CCN(c2ccc(C(F)(F)F)cc2C(NS(=O)C(C)(C)C)C(C)C)CC1
InChIInChI=1S/C25H40F3N3O3S/c1-9-24(7,8)34-22(32)31-14-12-30(13-15-31)20-11-10-18(25(26,27)28)16-19(20)21(17(2)3)29-35(33)23(4,5)6/h10-11,16-17,21,29H,9,12-15H2,1-8H3
InChIKeyXKLDKRIPNCZPJM-UHFFFAOYSA-N
XLogP5.90
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.67
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methylbutan-2-yl 4-[2-[1-(tert-butylsulfinylamino)-2-methylpropyl]-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate?
The IUPAC name of 2-methylbutan-2-yl 4-[2-[1-(tert-butylsulfinylamino)-2-methylpropyl]-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate (CID 143044262) is 2-methylbutan-2-yl 4-[2-[1-(tert-butylsulfinylamino)-2-methylpropyl]-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate.
What is the SMILES notation for 2-methylbutan-2-yl 4-[2-[1-(tert-butylsulfinylamino)-2-methylpropyl]-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate?
The canonical SMILES for 2-methylbutan-2-yl 4-[2-[1-(tert-butylsulfinylamino)-2-methylpropyl]-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate is CCC(C)(C)OC(=O)N1CCN(c2ccc(C(F)(F)F)cc2C(NS(=O)C(C)(C)C)C(C)C)CC1.
What is the InChIKey of 2-methylbutan-2-yl 4-[2-[1-(tert-butylsulfinylamino)-2-methylpropyl]-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate?
The InChIKey is XKLDKRIPNCZPJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40F3N3O3S/c1-9-24(7,8)34-22(32)31-14-12-30(13-15-31)20-11-10-18(25(26,27)28)16-19(20)21(17(2)3)29-35(33)23(4,5)6/h10-11,16-17,21,29H,9,12-15H2,1-8H3.
What are the key properties of 2-methylbutan-2-yl 4-[2-[1-(tert-butylsulfinylamino)-2-methylpropyl]-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate?
2-methylbutan-2-yl 4-[2-[1-(tert-butylsulfinylamino)-2-methylpropyl]-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate has a molecular weight of 519.67 g/mol, XLogP of 5.90, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutan-2-yl 4-[2-[1-(tert-butylsulfinylamino)-2-methylpropyl]-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 143044262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).