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

C23H21ClF6N6O2 — CID 139301801

IUPAC[(3S,4S)-1-[3-chloro-1-oxido-7-(trifluoromethyl)quinolin-1-ium-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(c2c(Cl)c[n+]([O-])c3cc(C(F)(F)F)ccc23)CC[C@@H]1C(=O)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C23H21ClF6N6O2/c1-12-9-33(19-15-3-2-13(22(25,26)27)8-17(15)36(38)10-16(19)24)5-4-14(12)20(37)34-6-7-35-18(11-34)31-32-21(35)23(28,29)30/h2-3,8,10,12,14H,4-7,9,11H2,1H3/t12-,14+/m1/s1
InChIKeyAUNGEZBADPPSJI-OCCSQVGLSA-N
MW562.90 g/mol
LogP4.26
Rot. Bonds2

About [(3S,4S)-1-[3-chloro-1-oxido-7-(trifluoromethyl)quinolin-1-ium-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-[3-chloro-1-oxido-7-(trifluoromethyl)quinolin-1-ium-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 139301801) has the molecular formula C23H21ClF6N6O2 and a molecular weight of 562.90 g/mol. Its IUPAC name is [(3S,4S)-1-[3-chloro-1-oxido-7-(trifluoromethyl)quinolin-1-ium-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-[3-chloro-1-oxido-7-(trifluoromethyl)quinolin-1-ium-4-yl]-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
PubChem CID139301801
Molecular FormulaC23H21ClF6N6O2
Molecular Weight562.90 g/mol
Exact Mass562.13
IUPAC Name[(3S,4S)-1-[3-chloro-1-oxido-7-(trifluoromethyl)quinolin-1-ium-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(c2c(Cl)c[n+]([O-])c3cc(C(F)(F)F)ccc23)CC[C@@H]1C(=O)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C23H21ClF6N6O2/c1-12-9-33(19-15-3-2-13(22(25,26)27)8-17(15)36(38)10-16(19)24)5-4-14(12)20(37)34-6-7-35-18(11-34)31-32-21(35)23(28,29)30/h2-3,8,10,12,14H,4-7,9,11H2,1H3/t12-,14+/m1/s1
InChIKeyAUNGEZBADPPSJI-OCCSQVGLSA-N
XLogP4.26
TPSA81.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.90
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-1-[3-chloro-1-oxido-7-(trifluoromethyl)quinolin-1-ium-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-[3-chloro-1-oxido-7-(trifluoromethyl)quinolin-1-ium-4-yl]-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone (CID 139301801) is [(3S,4S)-1-[3-chloro-1-oxido-7-(trifluoromethyl)quinolin-1-ium-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-[3-chloro-1-oxido-7-(trifluoromethyl)quinolin-1-ium-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-[3-chloro-1-oxido-7-(trifluoromethyl)quinolin-1-ium-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(c2c(Cl)c[n+]([O-])c3cc(C(F)(F)F)ccc23)CC[C@@H]1C(=O)N1CCn2c(nnc2C(F)(F)F)C1.
What is the InChIKey of [(3S,4S)-1-[3-chloro-1-oxido-7-(trifluoromethyl)quinolin-1-ium-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 AUNGEZBADPPSJI-OCCSQVGLSA-N. The full InChI is InChI=1S/C23H21ClF6N6O2/c1-12-9-33(19-15-3-2-13(22(25,26)27)8-17(15)36(38)10-16(19)24)5-4-14(12)20(37)34-6-7-35-18(11-34)31-32-21(35)23(28,29)30/h2-3,8,10,12,14H,4-7,9,11H2,1H3/t12-,14+/m1/s1.
What are the key properties of [(3S,4S)-1-[3-chloro-1-oxido-7-(trifluoromethyl)quinolin-1-ium-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-[3-chloro-1-oxido-7-(trifluoromethyl)quinolin-1-ium-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 562.90 g/mol, XLogP of 4.26, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-1-[3-chloro-1-oxido-7-(trifluoromethyl)quinolin-1-ium-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 139301801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).