5-methylsulfonyl-1'-(3,3,3-trifluoro-2-methylpropyl)spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]

C15H23F3N4O2S — CID 72844446

IUPAC5-methylsulfonyl-1'-(3,3,3-trifluoro-2-methylpropyl)spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]
SMILESCC(CN1CCC2(CC1)c1nc[nH]c1CCN2S(C)(=O)=O)C(F)(F)F
InChIInChI=1S/C15H23F3N4O2S/c1-11(15(16,17)18)9-21-7-4-14(5-8-21)13-12(19-10-20-13)3-6-22(14)25(2,23)24/h10-11H,3-9H2,1-2H3,(H,19,20)
InChIKeyUJOKGYMUYBVOHD-UHFFFAOYSA-N
MW380.44 g/mol
LogP1.72
Rot. Bonds3

About 5-methylsulfonyl-1'-(3,3,3-trifluoro-2-methylpropyl)spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]

5-methylsulfonyl-1'-(3,3,3-trifluoro-2-methylpropyl)spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine] (PubChem CID 72844446) has the molecular formula C15H23F3N4O2S and a molecular weight of 380.44 g/mol. Its IUPAC name is 5-methylsulfonyl-1'-(3,3,3-trifluoro-2-methylpropyl)spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine].

Molecular Properties

Compound Name5-methylsulfonyl-1'-(3,3,3-trifluoro-2-methylpropyl)spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]
PubChem CID72844446
Molecular FormulaC15H23F3N4O2S
Molecular Weight380.44 g/mol
Exact Mass380.15
IUPAC Name5-methylsulfonyl-1'-(3,3,3-trifluoro-2-methylpropyl)spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]
SMILESCC(CN1CCC2(CC1)c1nc[nH]c1CCN2S(C)(=O)=O)C(F)(F)F
InChIInChI=1S/C15H23F3N4O2S/c1-11(15(16,17)18)9-21-7-4-14(5-8-21)13-12(19-10-20-13)3-6-22(14)25(2,23)24/h10-11H,3-9H2,1-2H3,(H,19,20)
InChIKeyUJOKGYMUYBVOHD-UHFFFAOYSA-N
XLogP1.72
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-methylsulfonyl-1'-(3,3,3-trifluoro-2-methylpropyl)spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]?
The IUPAC name of 5-methylsulfonyl-1'-(3,3,3-trifluoro-2-methylpropyl)spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine] (CID 72844446) is 5-methylsulfonyl-1'-(3,3,3-trifluoro-2-methylpropyl)spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine].
What is the SMILES notation for 5-methylsulfonyl-1'-(3,3,3-trifluoro-2-methylpropyl)spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]?
The canonical SMILES for 5-methylsulfonyl-1'-(3,3,3-trifluoro-2-methylpropyl)spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine] is CC(CN1CCC2(CC1)c1nc[nH]c1CCN2S(C)(=O)=O)C(F)(F)F.
What is the InChIKey of 5-methylsulfonyl-1'-(3,3,3-trifluoro-2-methylpropyl)spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]?
The InChIKey is UJOKGYMUYBVOHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F3N4O2S/c1-11(15(16,17)18)9-21-7-4-14(5-8-21)13-12(19-10-20-13)3-6-22(14)25(2,23)24/h10-11H,3-9H2,1-2H3,(H,19,20).
What are the key properties of 5-methylsulfonyl-1'-(3,3,3-trifluoro-2-methylpropyl)spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]?
5-methylsulfonyl-1'-(3,3,3-trifluoro-2-methylpropyl)spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine] has a molecular weight of 380.44 g/mol, XLogP of 1.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfonyl-1'-(3,3,3-trifluoro-2-methylpropyl)spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine] is sourced from PubChem (CID 72844446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).