1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-[1-[2-(1-methyl-3,8-dihydro-1H-azirino[1,2-b]cinnolin-2-ium-5-yl)acetyl]piperidin-4-yl]azepan-4-yl]propan-2-one

C34H39F6N4O2+ — CID 91146707

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-[1-[2-(1-methyl-3,8-dihydro-1H-azirino[1,2-b]cinnolin-2-ium-5-yl)acetyl]piperidin-4-yl]azepan-4-yl]propan-2-one
SMILESCC1C2=[N+]1Nc1cc(CC(=O)N3CCC(N4CCCC(CC(=O)Cc5cc(C(F)(F)F)cc(C(F)(F)F)c5)CC4)CC3)ccc1C2
InChIInChI=1S/C34H39F6N4O2/c1-21-31-19-25-5-4-23(17-30(25)41-44(21)31)18-32(46)43-11-7-28(8-12-43)42-9-2-3-22(6-10-42)15-29(45)16-24-13-26(33(35,36)37)20-27(14-24)34(38,39)40/h4-5,13-14,17,20-22,28,41H,2-3,6-12,15-16,18-19H2,1H3/q+1
InChIKeyQWDQADPLQMAUQK-UHFFFAOYSA-N
MW649.70 g/mol
LogP6.30
Rot. Bonds7

About 1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-[1-[2-(1-methyl-3,8-dihydro-1H-azirino[1,2-b]cinnolin-2-ium-5-yl)acetyl]piperidin-4-yl]azepan-4-yl]propan-2-one

1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-[1-[2-(1-methyl-3,8-dihydro-1H-azirino[1,2-b]cinnolin-2-ium-5-yl)acetyl]piperidin-4-yl]azepan-4-yl]propan-2-one (PubChem CID 91146707) has the molecular formula C34H39F6N4O2+ and a molecular weight of 649.70 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-[1-[2-(1-methyl-3,8-dihydro-1H-azirino[1,2-b]cinnolin-2-ium-5-yl)acetyl]piperidin-4-yl]azepan-4-yl]propan-2-one.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-[1-[2-(1-methyl-3,8-dihydro-1H-azirino[1,2-b]cinnolin-2-ium-5-yl)acetyl]piperidin-4-yl]azepan-4-yl]propan-2-one
PubChem CID91146707
Molecular FormulaC34H39F6N4O2+
Molecular Weight649.70 g/mol
Exact Mass649.30
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-[1-[2-(1-methyl-3,8-dihydro-1H-azirino[1,2-b]cinnolin-2-ium-5-yl)acetyl]piperidin-4-yl]azepan-4-yl]propan-2-one
SMILESCC1C2=[N+]1Nc1cc(CC(=O)N3CCC(N4CCCC(CC(=O)Cc5cc(C(F)(F)F)cc(C(F)(F)F)c5)CC4)CC3)ccc1C2
InChIInChI=1S/C34H39F6N4O2/c1-21-31-19-25-5-4-23(17-30(25)41-44(21)31)18-32(46)43-11-7-28(8-12-43)42-9-2-3-22(6-10-42)15-29(45)16-24-13-26(33(35,36)37)20-27(14-24)34(38,39)40/h4-5,13-14,17,20-22,28,41H,2-3,6-12,15-16,18-19H2,1H3/q+1
InChIKeyQWDQADPLQMAUQK-UHFFFAOYSA-N
XLogP6.30
TPSA55.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.70
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-[1-[2-(1-methyl-3,8-dihydro-1H-azirino[1,2-b]cinnolin-2-ium-5-yl)acetyl]piperidin-4-yl]azepan-4-yl]propan-2-one?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-[1-[2-(1-methyl-3,8-dihydro-1H-azirino[1,2-b]cinnolin-2-ium-5-yl)acetyl]piperidin-4-yl]azepan-4-yl]propan-2-one (CID 91146707) is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-[1-[2-(1-methyl-3,8-dihydro-1H-azirino[1,2-b]cinnolin-2-ium-5-yl)acetyl]piperidin-4-yl]azepan-4-yl]propan-2-one.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-[1-[2-(1-methyl-3,8-dihydro-1H-azirino[1,2-b]cinnolin-2-ium-5-yl)acetyl]piperidin-4-yl]azepan-4-yl]propan-2-one?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-[1-[2-(1-methyl-3,8-dihydro-1H-azirino[1,2-b]cinnolin-2-ium-5-yl)acetyl]piperidin-4-yl]azepan-4-yl]propan-2-one is CC1C2=[N+]1Nc1cc(CC(=O)N3CCC(N4CCCC(CC(=O)Cc5cc(C(F)(F)F)cc(C(F)(F)F)c5)CC4)CC3)ccc1C2.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-[1-[2-(1-methyl-3,8-dihydro-1H-azirino[1,2-b]cinnolin-2-ium-5-yl)acetyl]piperidin-4-yl]azepan-4-yl]propan-2-one?
The InChIKey is QWDQADPLQMAUQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39F6N4O2/c1-21-31-19-25-5-4-23(17-30(25)41-44(21)31)18-32(46)43-11-7-28(8-12-43)42-9-2-3-22(6-10-42)15-29(45)16-24-13-26(33(35,36)37)20-27(14-24)34(38,39)40/h4-5,13-14,17,20-22,28,41H,2-3,6-12,15-16,18-19H2,1H3/q+1.
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-[1-[2-(1-methyl-3,8-dihydro-1H-azirino[1,2-b]cinnolin-2-ium-5-yl)acetyl]piperidin-4-yl]azepan-4-yl]propan-2-one?
1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-[1-[2-(1-methyl-3,8-dihydro-1H-azirino[1,2-b]cinnolin-2-ium-5-yl)acetyl]piperidin-4-yl]azepan-4-yl]propan-2-one has a molecular weight of 649.70 g/mol, XLogP of 6.30, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-[1-[2-(1-methyl-3,8-dihydro-1H-azirino[1,2-b]cinnolin-2-ium-5-yl)acetyl]piperidin-4-yl]azepan-4-yl]propan-2-one is sourced from PubChem (CID 91146707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).