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-[[(2R)-oxan-2-yl]methoxy]ethanone

C19H29F2N5O3 — CID 136821170

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-[[(2R)-oxan-2-yl]methoxy]ethanone
SMILESO=C(COC[C@H]1CCCCO1)N1CCC([C@@H]2C[C@H](C(F)F)n3ncnc3N2)CC1
InChIInChI=1S/C19H29F2N5O3/c20-18(21)16-9-15(24-19-22-12-23-26(16)19)13-4-6-25(7-5-13)17(27)11-28-10-14-3-1-2-8-29-14/h12-16,18H,1-11H2,(H,22,23,24)/t14-,15+,16-/m1/s1
InChIKeyBXZDAPDOTCPEIA-OWCLPIDISA-N
MW413.47 g/mol
LogP2.09
Rot. Bonds6

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-[[(2R)-oxan-2-yl]methoxy]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-[[(2R)-oxan-2-yl]methoxy]ethanone (PubChem CID 136821170) has the molecular formula C19H29F2N5O3 and a molecular weight of 413.47 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-[[(2R)-oxan-2-yl]methoxy]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-[[(2R)-oxan-2-yl]methoxy]ethanone
PubChem CID136821170
Molecular FormulaC19H29F2N5O3
Molecular Weight413.47 g/mol
Exact Mass413.22
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-[[(2R)-oxan-2-yl]methoxy]ethanone
SMILESO=C(COC[C@H]1CCCCO1)N1CCC([C@@H]2C[C@H](C(F)F)n3ncnc3N2)CC1
InChIInChI=1S/C19H29F2N5O3/c20-18(21)16-9-15(24-19-22-12-23-26(16)19)13-4-6-25(7-5-13)17(27)11-28-10-14-3-1-2-8-29-14/h12-16,18H,1-11H2,(H,22,23,24)/t14-,15+,16-/m1/s1
InChIKeyBXZDAPDOTCPEIA-OWCLPIDISA-N
XLogP2.09
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 52.09
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-[[(2R)-oxan-2-yl]methoxy]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
1-[(3R)-3-[(5S,7R)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-[[(2S)-oxan-2-yl]methoxy]ethanone
CID 136860620
1-[4-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-[[(2S)-oxan-2-yl]methoxy]ethanone
CID 92567746
[3-[(5S,7R)-7-(difluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(oxolan-3-yl)methanone
CID 136761023
[(3S)-3-[(5S,7R)-7-(difluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-[(3S)-oxolan-3-yl]methanone
CID 136891076
cyclopropyl-[(3S)-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 136891058
[(3S)-3-[(5S,7R)-7-(difluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-[4-(2-methoxyethoxy)phenyl]methanone
CID 136886441
1-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-2-[[(2S)-oxan-2-yl]methoxy]ethanone
CID 99971048
2-(oxan-2-ylmethoxy)-1-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)ethanone
CID 72888083
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[[(2R)-oxan-2-yl]methoxy]ethanone
CID 96573319
1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[[(2S)-oxan-2-yl]methoxy]ethanone
CID 124754048
1-[4-[5-(6-amino-3-pyridinyl)-2-pyridinyl]piperidin-1-yl]-2-(oxan-2-ylmethoxy)ethanone
CID 110263923

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-[[(2R)-oxan-2-yl]methoxy]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-[[(2R)-oxan-2-yl]methoxy]ethanone (CID 136821170) 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-[[(2R)-oxan-2-yl]methoxy]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-[[(2R)-oxan-2-yl]methoxy]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-[[(2R)-oxan-2-yl]methoxy]ethanone is O=C(COC[C@H]1CCCCO1)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-[[(2R)-oxan-2-yl]methoxy]ethanone?
The InChIKey is BXZDAPDOTCPEIA-OWCLPIDISA-N. The full InChI is InChI=1S/C19H29F2N5O3/c20-18(21)16-9-15(24-19-22-12-23-26(16)19)13-4-6-25(7-5-13)17(27)11-28-10-14-3-1-2-8-29-14/h12-16,18H,1-11H2,(H,22,23,24)/t14-,15+,16-/m1/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-[[(2R)-oxan-2-yl]methoxy]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-[[(2R)-oxan-2-yl]methoxy]ethanone has a molecular weight of 413.47 g/mol, XLogP of 2.09, 6 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-[[(2R)-oxan-2-yl]methoxy]ethanone is sourced from PubChem (CID 136821170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).