N-[3-[2-(trifluoromethyl)-4,5,6,7-tetrahydroimidazo[4,5-c]pyridin-1-yl]propyl]methanesulfonamide

C11H17F3N4O2S — CID 106338518

IUPACN-[3-[2-(trifluoromethyl)-4,5,6,7-tetrahydroimidazo[4,5-c]pyridin-1-yl]propyl]methanesulfonamide
SMILESCS(=O)(=O)NCCCn1c(C(F)(F)F)nc2c1CCNC2
InChIInChI=1S/C11H17F3N4O2S/c1-21(19,20)16-4-2-6-18-9-3-5-15-7-8(9)17-10(18)11(12,13)14/h15-16H,2-7H2,1H3
InChIKeyHQKKORQLRHXZHF-UHFFFAOYSA-N
MW326.34 g/mol
LogP0.49
Rot. Bonds5

About N-[3-[2-(trifluoromethyl)-4,5,6,7-tetrahydroimidazo[4,5-c]pyridin-1-yl]propyl]methanesulfonamide

N-[3-[2-(trifluoromethyl)-4,5,6,7-tetrahydroimidazo[4,5-c]pyridin-1-yl]propyl]methanesulfonamide (PubChem CID 106338518) has the molecular formula C11H17F3N4O2S and a molecular weight of 326.34 g/mol. Its IUPAC name is N-[3-[2-(trifluoromethyl)-4,5,6,7-tetrahydroimidazo[4,5-c]pyridin-1-yl]propyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[2-(trifluoromethyl)-4,5,6,7-tetrahydroimidazo[4,5-c]pyridin-1-yl]propyl]methanesulfonamide
PubChem CID106338518
Molecular FormulaC11H17F3N4O2S
Molecular Weight326.34 g/mol
Exact Mass326.10
IUPAC NameN-[3-[2-(trifluoromethyl)-4,5,6,7-tetrahydroimidazo[4,5-c]pyridin-1-yl]propyl]methanesulfonamide
SMILESCS(=O)(=O)NCCCn1c(C(F)(F)F)nc2c1CCNC2
InChIInChI=1S/C11H17F3N4O2S/c1-21(19,20)16-4-2-6-18-9-3-5-15-7-8(9)17-10(18)11(12,13)14/h15-16H,2-7H2,1H3
InChIKeyHQKKORQLRHXZHF-UHFFFAOYSA-N
XLogP0.49
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.34
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(trifluoromethyl)-4,5,6,7-tetrahydroimidazo[4,5-c]pyridin-1-yl]propyl]methanesulfonamide?
The IUPAC name of N-[3-[2-(trifluoromethyl)-4,5,6,7-tetrahydroimidazo[4,5-c]pyridin-1-yl]propyl]methanesulfonamide (CID 106338518) is N-[3-[2-(trifluoromethyl)-4,5,6,7-tetrahydroimidazo[4,5-c]pyridin-1-yl]propyl]methanesulfonamide.
What is the SMILES notation for N-[3-[2-(trifluoromethyl)-4,5,6,7-tetrahydroimidazo[4,5-c]pyridin-1-yl]propyl]methanesulfonamide?
The canonical SMILES for N-[3-[2-(trifluoromethyl)-4,5,6,7-tetrahydroimidazo[4,5-c]pyridin-1-yl]propyl]methanesulfonamide is CS(=O)(=O)NCCCn1c(C(F)(F)F)nc2c1CCNC2.
What is the InChIKey of N-[3-[2-(trifluoromethyl)-4,5,6,7-tetrahydroimidazo[4,5-c]pyridin-1-yl]propyl]methanesulfonamide?
The InChIKey is HQKKORQLRHXZHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N4O2S/c1-21(19,20)16-4-2-6-18-9-3-5-15-7-8(9)17-10(18)11(12,13)14/h15-16H,2-7H2,1H3.
What are the key properties of N-[3-[2-(trifluoromethyl)-4,5,6,7-tetrahydroimidazo[4,5-c]pyridin-1-yl]propyl]methanesulfonamide?
N-[3-[2-(trifluoromethyl)-4,5,6,7-tetrahydroimidazo[4,5-c]pyridin-1-yl]propyl]methanesulfonamide has a molecular weight of 326.34 g/mol, XLogP of 0.49, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(trifluoromethyl)-4,5,6,7-tetrahydroimidazo[4,5-c]pyridin-1-yl]propyl]methanesulfonamide is sourced from PubChem (CID 106338518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).