[(3S,4S)-3-methyl-1-(7-phenylmethoxyquinolin-4-yl)piperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone

C29H29F3N6O2 — CID 134276125

IUPAC[(3S,4S)-3-methyl-1-(7-phenylmethoxyquinolin-4-yl)piperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
SMILESC[C@@H]1CN(c2ccnc3cc(OCc4ccccc4)ccc23)CC[C@@H]1C(=O)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C29H29F3N6O2/c1-19-16-36(12-10-22(19)27(39)37-13-14-38-26(17-37)34-35-28(38)29(30,31)32)25-9-11-33-24-15-21(7-8-23(24)25)40-18-20-5-3-2-4-6-20/h2-9,11,15,19,22H,10,12-14,16-18H2,1H3/t19-,22+/m1/s1
InChIKeyUQQWZEVHULINFE-KNQAVFIVSA-N
MW550.59 g/mol
LogP4.93
Rot. Bonds5

About [(3S,4S)-3-methyl-1-(7-phenylmethoxyquinolin-4-yl)piperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone

[(3S,4S)-3-methyl-1-(7-phenylmethoxyquinolin-4-yl)piperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone (PubChem CID 134276125) has the molecular formula C29H29F3N6O2 and a molecular weight of 550.59 g/mol. Its IUPAC name is [(3S,4S)-3-methyl-1-(7-phenylmethoxyquinolin-4-yl)piperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone.

Molecular Properties

Compound Name[(3S,4S)-3-methyl-1-(7-phenylmethoxyquinolin-4-yl)piperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
PubChem CID134276125
Molecular FormulaC29H29F3N6O2
Molecular Weight550.59 g/mol
Exact Mass550.23
IUPAC Name[(3S,4S)-3-methyl-1-(7-phenylmethoxyquinolin-4-yl)piperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
SMILESC[C@@H]1CN(c2ccnc3cc(OCc4ccccc4)ccc23)CC[C@@H]1C(=O)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C29H29F3N6O2/c1-19-16-36(12-10-22(19)27(39)37-13-14-38-26(17-37)34-35-28(38)29(30,31)32)25-9-11-33-24-15-21(7-8-23(24)25)40-18-20-5-3-2-4-6-20/h2-9,11,15,19,22H,10,12-14,16-18H2,1H3/t19-,22+/m1/s1
InChIKeyUQQWZEVHULINFE-KNQAVFIVSA-N
XLogP4.93
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.59
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-3-methyl-1-(7-phenylmethoxyquinolin-4-yl)piperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The IUPAC name of [(3S,4S)-3-methyl-1-(7-phenylmethoxyquinolin-4-yl)piperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone (CID 134276125) is [(3S,4S)-3-methyl-1-(7-phenylmethoxyquinolin-4-yl)piperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone.
What is the SMILES notation for [(3S,4S)-3-methyl-1-(7-phenylmethoxyquinolin-4-yl)piperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The canonical SMILES for [(3S,4S)-3-methyl-1-(7-phenylmethoxyquinolin-4-yl)piperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone is C[C@@H]1CN(c2ccnc3cc(OCc4ccccc4)ccc23)CC[C@@H]1C(=O)N1CCn2c(nnc2C(F)(F)F)C1.
What is the InChIKey of [(3S,4S)-3-methyl-1-(7-phenylmethoxyquinolin-4-yl)piperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The InChIKey is UQQWZEVHULINFE-KNQAVFIVSA-N. The full InChI is InChI=1S/C29H29F3N6O2/c1-19-16-36(12-10-22(19)27(39)37-13-14-38-26(17-37)34-35-28(38)29(30,31)32)25-9-11-33-24-15-21(7-8-23(24)25)40-18-20-5-3-2-4-6-20/h2-9,11,15,19,22H,10,12-14,16-18H2,1H3/t19-,22+/m1/s1.
What are the key properties of [(3S,4S)-3-methyl-1-(7-phenylmethoxyquinolin-4-yl)piperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
[(3S,4S)-3-methyl-1-(7-phenylmethoxyquinolin-4-yl)piperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone has a molecular weight of 550.59 g/mol, XLogP of 4.93, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-3-methyl-1-(7-phenylmethoxyquinolin-4-yl)piperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone is sourced from PubChem (CID 134276125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).