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-(3-methoxyphenyl)ethanone

C20H25F2N5O2 — CID 136765985

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-(3-methoxyphenyl)ethanone
SMILESCOc1cccc(CC(=O)N2CCC([C@@H]3C[C@H](C(F)F)n4ncnc4N3)CC2)c1
InChIInChI=1S/C20H25F2N5O2/c1-29-15-4-2-3-13(9-15)10-18(28)26-7-5-14(6-8-26)16-11-17(19(21)22)27-20(25-16)23-12-24-27/h2-4,9,12,14,16-17,19H,5-8,10-11H2,1H3,(H,23,24,25)/t16-,17+/m0/s1
InChIKeyGTWPXMYTFGQALH-DLBZAZTESA-N
MW405.45 g/mol
LogP2.76
Rot. Bonds5

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-(3-methoxyphenyl)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-(3-methoxyphenyl)ethanone (PubChem CID 136765985) has the molecular formula C20H25F2N5O2 and a molecular weight of 405.45 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-(3-methoxyphenyl)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-(3-methoxyphenyl)ethanone
PubChem CID136765985
Molecular FormulaC20H25F2N5O2
Molecular Weight405.45 g/mol
Exact Mass405.20
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-(3-methoxyphenyl)ethanone
SMILESCOc1cccc(CC(=O)N2CCC([C@@H]3C[C@H](C(F)F)n4ncnc4N3)CC2)c1
InChIInChI=1S/C20H25F2N5O2/c1-29-15-4-2-3-13(9-15)10-18(28)26-7-5-14(6-8-26)16-11-17(19(21)22)27-20(25-16)23-12-24-27/h2-4,9,12,14,16-17,19H,5-8,10-11H2,1H3,(H,23,24,25)/t16-,17+/m0/s1
InChIKeyGTWPXMYTFGQALH-DLBZAZTESA-N
XLogP2.76
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(3-methoxyphenyl)ethanone with MolForge

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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-(3-methoxyphenyl)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-(3-methoxyphenyl)ethanone (CID 136765985) 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-(3-methoxyphenyl)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-(3-methoxyphenyl)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-(3-methoxyphenyl)ethanone is COc1cccc(CC(=O)N2CCC([C@@H]3C[C@H](C(F)F)n4ncnc4N3)CC2)c1.
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-(3-methoxyphenyl)ethanone?
The InChIKey is GTWPXMYTFGQALH-DLBZAZTESA-N. The full InChI is InChI=1S/C20H25F2N5O2/c1-29-15-4-2-3-13(9-15)10-18(28)26-7-5-14(6-8-26)16-11-17(19(21)22)27-20(25-16)23-12-24-27/h2-4,9,12,14,16-17,19H,5-8,10-11H2,1H3,(H,23,24,25)/t16-,17+/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-(3-methoxyphenyl)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-(3-methoxyphenyl)ethanone has a molecular weight of 405.45 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 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-(3-methoxyphenyl)ethanone is sourced from PubChem (CID 136765985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).