2-[[1-[3-hydroxy-4-[4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]phenyl]-6-(trifluoromethyl)quinazolin-1-ium-4-yl]amino]-N-[1-[4-(3-methoxy-4-pyridinyl)cyclohexyl]azetidin-3-yl]acetamide

C52H56F6N11O4+ — CID 123235468

About 2-[[1-[3-hydroxy-4-[4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]phenyl]-6-(trifluoromethyl)quinazolin-1-ium-4-yl]amino]-N-[1-[4-(3-methoxy-4-pyridinyl)cyclohexyl]azetidin-3-yl]acetamide

2-[[1-[3-hydroxy-4-[4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]phenyl]-6-(trifluoromethyl)quinazolin-1-ium-4-yl]amino]-N-[1-[4-(3-methoxy-4-pyridinyl)cyclohexyl]azetidin-3-yl]acetamide (PubChem CID 123235468) has the molecular formula C52H56F6N11O4+ and a molecular weight of 1013.08 g/mol. Its IUPAC name is 2-[[1-[3-hydroxy-4-[4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]phenyl]-6-(trifluoromethyl)quinazolin-1-ium-4-yl]amino]-N-[1-[4-(3-methoxy-4-pyridinyl)cyclohexyl]azetidin-3-yl]acetamide.

Molecular Properties

• Compound Name: 2-[[1-[3-hydroxy-4-[4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]phenyl]-6-(trifluoromethyl)quinazolin-1-ium-4-yl]amino]-N-[1-[4-(3-methoxy-4-pyridinyl)cyclohexyl]azetidin-3-yl]acetamide
• PubChem CID: 123235468
• Molecular Formula: C52H56F6N11O4+
• Molecular Weight: 1013.08 g/mol
• Exact Mass: 1012.44
• IUPAC Name: 2-[[1-[3-hydroxy-4-[4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]phenyl]-6-(trifluoromethyl)quinazolin-1-ium-4-yl]amino]-N-[1-[4-(3-methoxy-4-pyridinyl)cyclohexyl]azetidin-3-yl]acetamide
• SMILES: COc1cnccc1C1CCC(N2CC(NC(=O)CNc3nc[n+](-c4ccc(C5CCC(N6CC(NC(=O)CNc7ncnc8ccc(C(F)(F)F)cc78)C6)CC5)c(O)c4)c4ccc(C(F)(F)F)cc34)C2)CC1
• InChI: InChI=1S/C52H55F6N11O4/c1-73-46-21-59-17-16-40(46)31-4-10-37(11-5-31)68-26-35(27-68)66-48(72)23-61-50-42-19-33(52(56,57)58)7-15-44(42)69(29-64-50)38-12-13-39(45(70)20-38)30-2-8-36(9-3-30)67-24-34(25-67)65-47(71)22-60-49-41-18-32(51(53,54)55)6-14-43(41)62-28-63-49/h6-7,12-21,28-31,34-37H,2-5,8-11,22-27H2,1H3,(H4,60,62,63,65,66,70,71,72)/p+1
• InChIKey: OJLONKFUULGUAE-UHFFFAOYSA-O
• XLogP: 7.48
• TPSA: 173.64 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1013.08
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[3-hydroxy-4-[4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]phenyl]-6-(trifluoromethyl)quinazolin-1-ium-4-yl]amino]-N-[1-[4-(3-methoxy-4-pyridinyl)cyclohexyl]azetidin-3-yl]acetamide?

The IUPAC name of 2-[[1-[3-hydroxy-4-[4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]phenyl]-6-(trifluoromethyl)quinazolin-1-ium-4-yl]amino]-N-[1-[4-(3-methoxy-4-pyridinyl)cyclohexyl]azetidin-3-yl]acetamide (CID 123235468) is 2-[[1-[3-hydroxy-4-[4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]phenyl]-6-(trifluoromethyl)quinazolin-1-ium-4-yl]amino]-N-[1-[4-(3-methoxy-4-pyridinyl)cyclohexyl]azetidin-3-yl]acetamide.

What is the SMILES notation for 2-[[1-[3-hydroxy-4-[4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]phenyl]-6-(trifluoromethyl)quinazolin-1-ium-4-yl]amino]-N-[1-[4-(3-methoxy-4-pyridinyl)cyclohexyl]azetidin-3-yl]acetamide?

The canonical SMILES for 2-[[1-[3-hydroxy-4-[4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]phenyl]-6-(trifluoromethyl)quinazolin-1-ium-4-yl]amino]-N-[1-[4-(3-methoxy-4-pyridinyl)cyclohexyl]azetidin-3-yl]acetamide is COc1cnccc1C1CCC(N2CC(NC(=O)CNc3nc[n+](-c4ccc(C5CCC(N6CC(NC(=O)CNc7ncnc8ccc(C(F)(F)F)cc78)C6)CC5)c(O)c4)c4ccc(C(F)(F)F)cc34)C2)CC1.

What is the InChIKey of 2-[[1-[3-hydroxy-4-[4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]phenyl]-6-(trifluoromethyl)quinazolin-1-ium-4-yl]amino]-N-[1-[4-(3-methoxy-4-pyridinyl)cyclohexyl]azetidin-3-yl]acetamide?

The InChIKey is OJLONKFUULGUAE-UHFFFAOYSA-O. The full InChI is InChI=1S/C52H55F6N11O4/c1-73-46-21-59-17-16-40(46)31-4-10-37(11-5-31)68-26-35(27-68)66-48(72)23-61-50-42-19-33(52(56,57)58)7-15-44(42)69(29-64-50)38-12-13-39(45(70)20-38)30-2-8-36(9-3-30)67-24-34(25-67)65-47(71)22-60-49-41-18-32(51(53,54)55)6-14-43(41)62-28-63-49/h6-7,12-21,28-31,34-37H,2-5,8-11,22-27H2,1H3,(H4,60,62,63,65,66,70,71,72)/p+1.

What are the key properties of 2-[[1-[3-hydroxy-4-[4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]phenyl]-6-(trifluoromethyl)quinazolin-1-ium-4-yl]amino]-N-[1-[4-(3-methoxy-4-pyridinyl)cyclohexyl]azetidin-3-yl]acetamide?

2-[[1-[3-hydroxy-4-[4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]phenyl]-6-(trifluoromethyl)quinazolin-1-ium-4-yl]amino]-N-[1-[4-(3-methoxy-4-pyridinyl)cyclohexyl]azetidin-3-yl]acetamide has a molecular weight of 1013.08 g/mol, XLogP of 7.48, 14 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[3-hydroxy-4-[4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]phenyl]-6-(trifluoromethyl)quinazolin-1-ium-4-yl]amino]-N-[1-[4-(3-methoxy-4-pyridinyl)cyclohexyl]azetidin-3-yl]acetamide is sourced from PubChem (CID 123235468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).