1-[4-[(5S,7R)-7-(difluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone

C21H25F2N5O3 — CID 136673720

IUPAC1-[4-[(5S,7R)-7-(difluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
SMILESO=C(Cc1ccc2c(c1)OCCO2)N1CCC([C@@H]2C[C@H](C(F)F)n3ncnc3N2)CC1
InChIInChI=1S/C21H25F2N5O3/c22-20(23)16-11-15(26-21-24-12-25-28(16)21)14-3-5-27(6-4-14)19(29)10-13-1-2-17-18(9-13)31-8-7-30-17/h1-2,9,12,14-16,20H,3-8,10-11H2,(H,24,25,26)/t15-,16+/m0/s1
InChIKeyBKSHOMLOTPZUAA-JKSUJKDBSA-N
MW433.46 g/mol
LogP2.52
Rot. Bonds4

About 1-[4-[(5S,7R)-7-(difluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone

1-[4-[(5S,7R)-7-(difluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone (PubChem CID 136673720) has the molecular formula C21H25F2N5O3 and a molecular weight of 433.46 g/mol. Its IUPAC name is 1-[4-[(5S,7R)-7-(difluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone.

Molecular Properties

Compound Name1-[4-[(5S,7R)-7-(difluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
PubChem CID136673720
Molecular FormulaC21H25F2N5O3
Molecular Weight433.46 g/mol
Exact Mass433.19
IUPAC Name1-[4-[(5S,7R)-7-(difluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
SMILESO=C(Cc1ccc2c(c1)OCCO2)N1CCC([C@@H]2C[C@H](C(F)F)n3ncnc3N2)CC1
InChIInChI=1S/C21H25F2N5O3/c22-20(23)16-11-15(26-21-24-12-25-28(16)21)14-3-5-27(6-4-14)19(29)10-13-1-2-17-18(9-13)31-8-7-30-17/h1-2,9,12,14-16,20H,3-8,10-11H2,(H,24,25,26)/t15-,16+/m0/s1
InChIKeyBKSHOMLOTPZUAA-JKSUJKDBSA-N
XLogP2.52
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[4-[(5S,7R)-7-(difluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone with MolForge

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Related Compounds

1-[(3S)-3-[(5S,7R)-7-(difluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-[(2R)-oxolan-2-yl]ethanone
CID 136891090
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyrrolidin-1-ylethanone
CID 30147853
[(1S,6S)-7-bicyclo[4.1.0]heptanyl]-[(3R)-3-[(5S,7R)-7-(difluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone
CID 136815429
2-(1,3-benzodioxol-5-yl)-1-[4-(4-fluoroanilino)piperidin-1-yl]ethanone
CID 75405673
1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
CID 110803856
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-(1,3-benzodioxol-5-yl)ethanone
CID 97196722
(3S)-1-[2-(1,3-benzodioxol-5-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 125118435
2-[3-[1-[2-(1,3-benzodioxol-5-yl)acetyl]piperidin-4-yl]-1H-pyrazol-5-yl]acetic acid
CID 56715583
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3R,5R)-3,5-dimethylpiperazin-1-yl]ethanone
CID 124590253
[(3R)-3-[(5S,7R)-7-(difluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-[(1R,2R,4S)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methanone
CID 137090549
1-[4-[(5S,7R)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(2,5-difluorophenyl)ethanone
CID 136760670
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(pyridazin-3-ylamino)piperidin-1-yl]ethanone
CID 127300785

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(5S,7R)-7-(difluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone?
The IUPAC name of 1-[4-[(5S,7R)-7-(difluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone (CID 136673720) is 1-[4-[(5S,7R)-7-(difluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone.
What is the SMILES notation for 1-[4-[(5S,7R)-7-(difluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone?
The canonical SMILES for 1-[4-[(5S,7R)-7-(difluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone is O=C(Cc1ccc2c(c1)OCCO2)N1CCC([C@@H]2C[C@H](C(F)F)n3ncnc3N2)CC1.
What is the InChIKey of 1-[4-[(5S,7R)-7-(difluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone?
The InChIKey is BKSHOMLOTPZUAA-JKSUJKDBSA-N. The full InChI is InChI=1S/C21H25F2N5O3/c22-20(23)16-11-15(26-21-24-12-25-28(16)21)14-3-5-27(6-4-14)19(29)10-13-1-2-17-18(9-13)31-8-7-30-17/h1-2,9,12,14-16,20H,3-8,10-11H2,(H,24,25,26)/t15-,16+/m0/s1.
What are the key properties of 1-[4-[(5S,7R)-7-(difluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone?
1-[4-[(5S,7R)-7-(difluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone has a molecular weight of 433.46 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(5S,7R)-7-(difluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone is sourced from PubChem (CID 136673720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).