tert-butyl 1-[(1-methylsulfonylpiperidine-4-carbonyl)amino]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate

C19H28F3N5O5S — CID 141290540

IUPACtert-butyl 1-[(1-methylsulfonylpiperidine-4-carbonyl)amino]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCn2c(C(F)(F)F)nc(NC(=O)C3CCN(S(C)(=O)=O)CC3)c2C1
InChIInChI=1S/C19H28F3N5O5S/c1-18(2,3)32-17(29)25-9-10-27-13(11-25)14(24-16(27)19(20,21)22)23-15(28)12-5-7-26(8-6-12)33(4,30)31/h12H,5-11H2,1-4H3,(H,23,28)
InChIKeyHONUHPUVCDRHQY-UHFFFAOYSA-N
MW495.52 g/mol
LogP2.26
Rot. Bonds3

About tert-butyl 1-[(1-methylsulfonylpiperidine-4-carbonyl)amino]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate

tert-butyl 1-[(1-methylsulfonylpiperidine-4-carbonyl)amino]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate (PubChem CID 141290540) has the molecular formula C19H28F3N5O5S and a molecular weight of 495.52 g/mol. Its IUPAC name is tert-butyl 1-[(1-methylsulfonylpiperidine-4-carbonyl)amino]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[(1-methylsulfonylpiperidine-4-carbonyl)amino]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate
PubChem CID141290540
Molecular FormulaC19H28F3N5O5S
Molecular Weight495.52 g/mol
Exact Mass495.18
IUPAC Nametert-butyl 1-[(1-methylsulfonylpiperidine-4-carbonyl)amino]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCn2c(C(F)(F)F)nc(NC(=O)C3CCN(S(C)(=O)=O)CC3)c2C1
InChIInChI=1S/C19H28F3N5O5S/c1-18(2,3)32-17(29)25-9-10-27-13(11-25)14(24-16(27)19(20,21)22)23-15(28)12-5-7-26(8-6-12)33(4,30)31/h12H,5-11H2,1-4H3,(H,23,28)
InChIKeyHONUHPUVCDRHQY-UHFFFAOYSA-N
XLogP2.26
TPSA113.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.52
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[(1-methylsulfonylpiperidine-4-carbonyl)amino]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate?
The IUPAC name of tert-butyl 1-[(1-methylsulfonylpiperidine-4-carbonyl)amino]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate (CID 141290540) is tert-butyl 1-[(1-methylsulfonylpiperidine-4-carbonyl)amino]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate.
What is the SMILES notation for tert-butyl 1-[(1-methylsulfonylpiperidine-4-carbonyl)amino]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate?
The canonical SMILES for tert-butyl 1-[(1-methylsulfonylpiperidine-4-carbonyl)amino]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate is CC(C)(C)OC(=O)N1CCn2c(C(F)(F)F)nc(NC(=O)C3CCN(S(C)(=O)=O)CC3)c2C1.
What is the InChIKey of tert-butyl 1-[(1-methylsulfonylpiperidine-4-carbonyl)amino]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate?
The InChIKey is HONUHPUVCDRHQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28F3N5O5S/c1-18(2,3)32-17(29)25-9-10-27-13(11-25)14(24-16(27)19(20,21)22)23-15(28)12-5-7-26(8-6-12)33(4,30)31/h12H,5-11H2,1-4H3,(H,23,28).
What are the key properties of tert-butyl 1-[(1-methylsulfonylpiperidine-4-carbonyl)amino]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate?
tert-butyl 1-[(1-methylsulfonylpiperidine-4-carbonyl)amino]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate has a molecular weight of 495.52 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[(1-methylsulfonylpiperidine-4-carbonyl)amino]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate is sourced from PubChem (CID 141290540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).