2,7-dichloro-N-[1-(cycloheptylmethyl)-1-ethylpiperidin-1-ium-4-yl]-9H-xanthene-9-carboxamide;N-[2-oxo-2-[[(1S,2S)-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]cyclohexyl]amino]ethyl]-3-(trifluoromethyl)benzamide

C54H63Cl2F6N4O5+ — CID 159355380

About 2,7-dichloro-N-[1-(cycloheptylmethyl)-1-ethylpiperidin-1-ium-4-yl]-9H-xanthene-9-carboxamide;N-[2-oxo-2-[[(1S,2S)-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]cyclohexyl]amino]ethyl]-3-(trifluoromethyl)benzamide

2,7-dichloro-N-[1-(cycloheptylmethyl)-1-ethylpiperidin-1-ium-4-yl]-9H-xanthene-9-carboxamide;N-[2-oxo-2-[[(1S,2S)-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]cyclohexyl]amino]ethyl]-3-(trifluoromethyl)benzamide (PubChem CID 159355380) has the molecular formula C54H63Cl2F6N4O5+ and a molecular weight of 1033.01 g/mol. Its IUPAC name is 2,7-dichloro-N-[1-(cycloheptylmethyl)-1-ethylpiperidin-1-ium-4-yl]-9H-xanthene-9-carboxamide;N-[2-oxo-2-[[(1S,2S)-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]cyclohexyl]amino]ethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: 2,7-dichloro-N-[1-(cycloheptylmethyl)-1-ethylpiperidin-1-ium-4-yl]-9H-xanthene-9-carboxamide;N-[2-oxo-2-[[(1S,2S)-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]cyclohexyl]amino]ethyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 159355380
• Molecular Formula: C54H63Cl2F6N4O5+
• Molecular Weight: 1033.01 g/mol
• Exact Mass: 1031.41
• IUPAC Name: 2,7-dichloro-N-[1-(cycloheptylmethyl)-1-ethylpiperidin-1-ium-4-yl]-9H-xanthene-9-carboxamide;N-[2-oxo-2-[[(1S,2S)-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]cyclohexyl]amino]ethyl]-3-(trifluoromethyl)benzamide
• SMILES: CC[N+]1(CC2CCCCCC2)CCC(NC(=O)C2c3cc(Cl)ccc3Oc3ccc(Cl)cc32)CC1.O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@H]1CCCC[C@H]1CCc1ccc(OC(F)(F)F)cc1
• InChI: InChI=1S/C29H36Cl2N2O2.C25H26F6N2O3/c1-2-33(19-20-7-5-3-4-6-8-20)15-13-23(14-16-33)32-29(34)28-24-17-21(30)9-11-26(24)35-27-12-10-22(31)18-25(27)28;26-24(27,28)19-6-3-5-18(14-19)23(35)32-15-22(34)33-21-7-2-1-4-17(21)11-8-16-9-12-20(13-10-16)36-25(29,30)31/h9-12,17-18,20,23,28H,2-8,13-16,19H2,1H3;3,5-6,9-10,12-14,17,21H,1-2,4,7-8,11,15H2,(H,32,35)(H,33,34)/p+1/t;17-,21-/m.0/s1
• InChIKey: JXFNWRONJYNSBR-XKNQQSGXSA-O
• XLogP: 12.96
• TPSA: 105.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1033.01
LogP ≤ 5	12.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,7-dichloro-N-[1-(cycloheptylmethyl)-1-ethylpiperidin-1-ium-4-yl]-9H-xanthene-9-carboxamide;N-[2-oxo-2-[[(1S,2S)-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]cyclohexyl]amino]ethyl]-3-(trifluoromethyl)benzamide?

The IUPAC name of 2,7-dichloro-N-[1-(cycloheptylmethyl)-1-ethylpiperidin-1-ium-4-yl]-9H-xanthene-9-carboxamide;N-[2-oxo-2-[[(1S,2S)-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]cyclohexyl]amino]ethyl]-3-(trifluoromethyl)benzamide (CID 159355380) is 2,7-dichloro-N-[1-(cycloheptylmethyl)-1-ethylpiperidin-1-ium-4-yl]-9H-xanthene-9-carboxamide;N-[2-oxo-2-[[(1S,2S)-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]cyclohexyl]amino]ethyl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for 2,7-dichloro-N-[1-(cycloheptylmethyl)-1-ethylpiperidin-1-ium-4-yl]-9H-xanthene-9-carboxamide;N-[2-oxo-2-[[(1S,2S)-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]cyclohexyl]amino]ethyl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for 2,7-dichloro-N-[1-(cycloheptylmethyl)-1-ethylpiperidin-1-ium-4-yl]-9H-xanthene-9-carboxamide;N-[2-oxo-2-[[(1S,2S)-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]cyclohexyl]amino]ethyl]-3-(trifluoromethyl)benzamide is CC[N+]1(CC2CCCCCC2)CCC(NC(=O)C2c3cc(Cl)ccc3Oc3ccc(Cl)cc32)CC1.O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@H]1CCCC[C@H]1CCc1ccc(OC(F)(F)F)cc1.

What is the InChIKey of 2,7-dichloro-N-[1-(cycloheptylmethyl)-1-ethylpiperidin-1-ium-4-yl]-9H-xanthene-9-carboxamide;N-[2-oxo-2-[[(1S,2S)-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]cyclohexyl]amino]ethyl]-3-(trifluoromethyl)benzamide?

The InChIKey is JXFNWRONJYNSBR-XKNQQSGXSA-O. The full InChI is InChI=1S/C29H36Cl2N2O2.C25H26F6N2O3/c1-2-33(19-20-7-5-3-4-6-8-20)15-13-23(14-16-33)32-29(34)28-24-17-21(30)9-11-26(24)35-27-12-10-22(31)18-25(27)28;26-24(27,28)19-6-3-5-18(14-19)23(35)32-15-22(34)33-21-7-2-1-4-17(21)11-8-16-9-12-20(13-10-16)36-25(29,30)31/h9-12,17-18,20,23,28H,2-8,13-16,19H2,1H3;3,5-6,9-10,12-14,17,21H,1-2,4,7-8,11,15H2,(H,32,35)(H,33,34)/p+1/t;17-,21-/m.0/s1.

What are the key properties of 2,7-dichloro-N-[1-(cycloheptylmethyl)-1-ethylpiperidin-1-ium-4-yl]-9H-xanthene-9-carboxamide;N-[2-oxo-2-[[(1S,2S)-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]cyclohexyl]amino]ethyl]-3-(trifluoromethyl)benzamide?

2,7-dichloro-N-[1-(cycloheptylmethyl)-1-ethylpiperidin-1-ium-4-yl]-9H-xanthene-9-carboxamide;N-[2-oxo-2-[[(1S,2S)-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]cyclohexyl]amino]ethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 1033.01 g/mol, XLogP of 12.96, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,7-dichloro-N-[1-(cycloheptylmethyl)-1-ethylpiperidin-1-ium-4-yl]-9H-xanthene-9-carboxamide;N-[2-oxo-2-[[(1S,2S)-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]cyclohexyl]amino]ethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 159355380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).