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

C22H21Cl2F3N6O — CID 134276121

IUPAC[(3S,4S)-1-(7,8-dichloroquinolin-4-yl)-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
SMILESC[C@@H]1CN(c2ccnc3c(Cl)c(Cl)ccc23)CC[C@@H]1C(=O)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C22H21Cl2F3N6O/c1-12-10-31(16-4-6-28-19-14(16)2-3-15(23)18(19)24)7-5-13(12)20(34)32-8-9-33-17(11-32)29-30-21(33)22(25,26)27/h2-4,6,12-13H,5,7-11H2,1H3/t12-,13+/m1/s1
InChIKeyDWBFLMONMZEJDT-OLZOCXBDSA-N
MW513.35 g/mol
LogP4.66
Rot. Bonds2

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

[(3S,4S)-1-(7,8-dichloroquinolin-4-yl)-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone (PubChem CID 134276121) has the molecular formula C22H21Cl2F3N6O and a molecular weight of 513.35 g/mol. Its IUPAC name is [(3S,4S)-1-(7,8-dichloroquinolin-4-yl)-3-methylpiperidin-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)-1-(7,8-dichloroquinolin-4-yl)-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
PubChem CID134276121
Molecular FormulaC22H21Cl2F3N6O
Molecular Weight513.35 g/mol
Exact Mass512.11
IUPAC Name[(3S,4S)-1-(7,8-dichloroquinolin-4-yl)-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
SMILESC[C@@H]1CN(c2ccnc3c(Cl)c(Cl)ccc23)CC[C@@H]1C(=O)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C22H21Cl2F3N6O/c1-12-10-31(16-4-6-28-19-14(16)2-3-15(23)18(19)24)7-5-13(12)20(34)32-8-9-33-17(11-32)29-30-21(33)22(25,26)27/h2-4,6,12-13H,5,7-11H2,1H3/t12-,13+/m1/s1
InChIKeyDWBFLMONMZEJDT-OLZOCXBDSA-N
XLogP4.66
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.35
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-1-(7,8-dichloroquinolin-4-yl)-3-methylpiperidin-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)-1-(7,8-dichloroquinolin-4-yl)-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone (CID 134276121) is [(3S,4S)-1-(7,8-dichloroquinolin-4-yl)-3-methylpiperidin-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)-1-(7,8-dichloroquinolin-4-yl)-3-methylpiperidin-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)-1-(7,8-dichloroquinolin-4-yl)-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone is C[C@@H]1CN(c2ccnc3c(Cl)c(Cl)ccc23)CC[C@@H]1C(=O)N1CCn2c(nnc2C(F)(F)F)C1.
What is the InChIKey of [(3S,4S)-1-(7,8-dichloroquinolin-4-yl)-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The InChIKey is DWBFLMONMZEJDT-OLZOCXBDSA-N. The full InChI is InChI=1S/C22H21Cl2F3N6O/c1-12-10-31(16-4-6-28-19-14(16)2-3-15(23)18(19)24)7-5-13(12)20(34)32-8-9-33-17(11-32)29-30-21(33)22(25,26)27/h2-4,6,12-13H,5,7-11H2,1H3/t12-,13+/m1/s1.
What are the key properties of [(3S,4S)-1-(7,8-dichloroquinolin-4-yl)-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
[(3S,4S)-1-(7,8-dichloroquinolin-4-yl)-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone has a molecular weight of 513.35 g/mol, XLogP of 4.66, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-1-(7,8-dichloroquinolin-4-yl)-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone is sourced from PubChem (CID 134276121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).