7-[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]-5-methyl-1,2-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine

C19H21F2N5O2 — CID 139470040

IUPAC7-[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]-5-methyl-1,2-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCC1=NC2=NCNN2C(C2CCCN(Cc3ccc4c(c3)OC(F)(F)O4)C2)=C1
InChIInChI=1S/C19H21F2N5O2/c1-12-7-15(26-18(24-12)22-11-23-26)14-3-2-6-25(10-14)9-13-4-5-16-17(8-13)28-19(20,21)27-16/h4-5,7-8,14,23H,2-3,6,9-11H2,1H3
InChIKeyOANRFFRRFKPWFW-UHFFFAOYSA-N
MW389.41 g/mol
LogP2.71
Rot. Bonds3

About 7-[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]-5-methyl-1,2-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine

7-[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]-5-methyl-1,2-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 139470040) has the molecular formula C19H21F2N5O2 and a molecular weight of 389.41 g/mol. Its IUPAC name is 7-[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]-5-methyl-1,2-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name7-[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]-5-methyl-1,2-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID139470040
Molecular FormulaC19H21F2N5O2
Molecular Weight389.41 g/mol
Exact Mass389.17
IUPAC Name7-[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]-5-methyl-1,2-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCC1=NC2=NCNN2C(C2CCCN(Cc3ccc4c(c3)OC(F)(F)O4)C2)=C1
InChIInChI=1S/C19H21F2N5O2/c1-12-7-15(26-18(24-12)22-11-23-26)14-3-2-6-25(10-14)9-13-4-5-16-17(8-13)28-19(20,21)27-16/h4-5,7-8,14,23H,2-3,6,9-11H2,1H3
InChIKeyOANRFFRRFKPWFW-UHFFFAOYSA-N
XLogP2.71
TPSA61.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 7-[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]-5-methyl-1,2-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine with MolForge

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Related Compounds

cyclopropyl-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 134702101
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(5-methyl-1H-imidazol-2-yl)piperidine
CID 110104068
1-[[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]methyl]pyrrolidin-2-one
CID 70737453
2-[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]oxyacetic acid
CID 167751876
4-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]-2-methylpyrimidine
CID 110114973
1-[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-7H-pyrrolo[2,3-h][1,6]naphthyridin-6-ium-4-one
CID 123669985
(3S,4S)-4-benzyl-1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-3-hydroxypiperidine-4-carboxylic acid
CID 135112366
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N,N-dimethylmethanamine
CID 142063665
(3aR,5R,6R,7aS)-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172671550
2-[(3R)-1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-4-methyl-1H-pyrimidin-6-one
CID 136860350
7-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-2,7-diazaspiro[3.5]nonane-2-carboxylic acid
CID 67536721
1-[(3,4-difluorophenyl)methyl]-3-(1H-pyrazol-5-yl)piperidine
CID 45200707

Frequently Asked Questions

What is the IUPAC name of 7-[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]-5-methyl-1,2-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 7-[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]-5-methyl-1,2-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (CID 139470040) is 7-[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]-5-methyl-1,2-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 7-[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]-5-methyl-1,2-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 7-[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]-5-methyl-1,2-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is CC1=NC2=NCNN2C(C2CCCN(Cc3ccc4c(c3)OC(F)(F)O4)C2)=C1.
What is the InChIKey of 7-[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]-5-methyl-1,2-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is OANRFFRRFKPWFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2N5O2/c1-12-7-15(26-18(24-12)22-11-23-26)14-3-2-6-25(10-14)9-13-4-5-16-17(8-13)28-19(20,21)27-16/h4-5,7-8,14,23H,2-3,6,9-11H2,1H3.
What are the key properties of 7-[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]-5-methyl-1,2-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
7-[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]-5-methyl-1,2-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 389.41 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]-5-methyl-1,2-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 139470040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).