4-[(E)-3-[3-chloro-5-(trifluoromethyl)phenyl]-4,4,4-trifluorobut-2-enoyl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]naphthalene-1-carboxamide;4-[(5S)-5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]naphthalene-1-carboxamide;(R)-[(2S)-5-ethenyl-4-ethyl-1-[(3,4,5-tributoxyphenyl)methyl]piperidin-1-ium-2-yl]-(6-methoxyquinolin-4-yl)methanol;chloride

C91H90Cl3F18N7O11 — CID 158976974

About 4-[(E)-3-[3-chloro-5-(trifluoromethyl)phenyl]-4,4,4-trifluorobut-2-enoyl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]naphthalene-1-carboxamide;4-[(5S)-5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]naphthalene-1-carboxamide;(R)-[(2S)-5-ethenyl-4-ethyl-1-[(3,4,5-tributoxyphenyl)methyl]piperidin-1-ium-2-yl]-(6-methoxyquinolin-4-yl)methanol;chloride

4-[(E)-3-[3-chloro-5-(trifluoromethyl)phenyl]-4,4,4-trifluorobut-2-enoyl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]naphthalene-1-carboxamide;4-[(5S)-5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]naphthalene-1-carboxamide;(R)-[(2S)-5-ethenyl-4-ethyl-1-[(3,4,5-tributoxyphenyl)methyl]piperidin-1-ium-2-yl]-(6-methoxyquinolin-4-yl)methanol;chloride (PubChem CID 158976974) has the molecular formula C91H90Cl3F18N7O11 and a molecular weight of 1906.08 g/mol. Its IUPAC name is 4-[(E)-3-[3-chloro-5-(trifluoromethyl)phenyl]-4,4,4-trifluorobut-2-enoyl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]naphthalene-1-carboxamide;4-[(5S)-5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]naphthalene-1-carboxamide;(R)-[(2S)-5-ethenyl-4-ethyl-1-[(3,4,5-tributoxyphenyl)methyl]piperidin-1-ium-2-yl]-(6-methoxyquinolin-4-yl)methanol;chloride.

Molecular Properties

• Compound Name: 4-[(E)-3-[3-chloro-5-(trifluoromethyl)phenyl]-4,4,4-trifluorobut-2-enoyl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]naphthalene-1-carboxamide;4-[(5S)-5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]naphthalene-1-carboxamide;(R)-[(2S)-5-ethenyl-4-ethyl-1-[(3,4,5-tributoxyphenyl)methyl]piperidin-1-ium-2-yl]-(6-methoxyquinolin-4-yl)methanol;chloride
• PubChem CID: 158976974
• Molecular Formula: C91H90Cl3F18N7O11
• Molecular Weight: 1906.08 g/mol
• Exact Mass: 1903.55
• IUPAC Name: 4-[(E)-3-[3-chloro-5-(trifluoromethyl)phenyl]-4,4,4-trifluorobut-2-enoyl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]naphthalene-1-carboxamide;4-[(5S)-5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]naphthalene-1-carboxamide;(R)-[(2S)-5-ethenyl-4-ethyl-1-[(3,4,5-tributoxyphenyl)methyl]piperidin-1-ium-2-yl]-(6-methoxyquinolin-4-yl)methanol;chloride
• SMILES: C=CC1C[NH+](Cc2cc(OCCCC)c(OCCCC)c(OCCCC)c2)[C@H]([C@H](O)c2ccnc3ccc(OC)cc23)CC1CC.O=C(CNC(=O)c1ccc(C(=O)/C=C(\c2cc(Cl)cc(C(F)(F)F)c2)C(F)(F)F)c2ccccc12)NCC(F)(F)F.O=C(CNC(=O)c1ccc(C2=NO[C@@](c3cc(Cl)cc(C(F)(F)F)c3)(C(F)(F)F)C2)c2ccccc12)NCC(F)(F)F.[Cl-]
• InChI: InChI=1S/C39H56N2O5.C26H17ClF9N3O3.C26H16ClF9N2O3.ClH/c1-7-12-19-44-36-22-28(23-37(45-20-13-8-2)39(36)46-21-14-9-3)26-41-27-30(11-5)29(10-4)24-35(41)38(42)32-17-18-40-34-16-15-31(43-6)25-33(32)34;27-15-8-13(7-14(9-15)25(31,32)33)23(26(34,35)36)10-20(39-42-23)18-5-6-19(17-4-2-1-3-16(17)18)22(41)37-11-21(40)38-12-24(28,29)30;27-15-8-13(7-14(9-15)25(31,32)33)20(26(34,35)36)10-21(39)18-5-6-19(17-4-2-1-3-16(17)18)23(41)37-11-22(40)38-12-24(28,29)30;/h11,15-18,22-23,25,29-30,35,38,42H,5,7-10,12-14,19-21,24,26-27H2,1-4,6H3;1-9H,10-12H2,(H,37,41)(H,38,40);1-10H,11-12H2,(H,37,41)(H,38,40);1H/b;;20-10+;/t29?,30?,35-,38+;23-;;/m00../s1
• InChIKey: HMBKBKQMQVNCEL-YHLFKNFQSA-N
• XLogP: 17.75
• TPSA: 229.54 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 32
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1906.08
LogP ≤ 5	17.75
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-[3-chloro-5-(trifluoromethyl)phenyl]-4,4,4-trifluorobut-2-enoyl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]naphthalene-1-carboxamide;4-[(5S)-5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]naphthalene-1-carboxamide;(R)-[(2S)-5-ethenyl-4-ethyl-1-[(3,4,5-tributoxyphenyl)methyl]piperidin-1-ium-2-yl]-(6-methoxyquinolin-4-yl)methanol;chloride?

The IUPAC name of 4-[(E)-3-[3-chloro-5-(trifluoromethyl)phenyl]-4,4,4-trifluorobut-2-enoyl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]naphthalene-1-carboxamide;4-[(5S)-5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]naphthalene-1-carboxamide;(R)-[(2S)-5-ethenyl-4-ethyl-1-[(3,4,5-tributoxyphenyl)methyl]piperidin-1-ium-2-yl]-(6-methoxyquinolin-4-yl)methanol;chloride (CID 158976974) is 4-[(E)-3-[3-chloro-5-(trifluoromethyl)phenyl]-4,4,4-trifluorobut-2-enoyl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]naphthalene-1-carboxamide;4-[(5S)-5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]naphthalene-1-carboxamide;(R)-[(2S)-5-ethenyl-4-ethyl-1-[(3,4,5-tributoxyphenyl)methyl]piperidin-1-ium-2-yl]-(6-methoxyquinolin-4-yl)methanol;chloride.

What is the SMILES notation for 4-[(E)-3-[3-chloro-5-(trifluoromethyl)phenyl]-4,4,4-trifluorobut-2-enoyl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]naphthalene-1-carboxamide;4-[(5S)-5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]naphthalene-1-carboxamide;(R)-[(2S)-5-ethenyl-4-ethyl-1-[(3,4,5-tributoxyphenyl)methyl]piperidin-1-ium-2-yl]-(6-methoxyquinolin-4-yl)methanol;chloride?

The canonical SMILES for 4-[(E)-3-[3-chloro-5-(trifluoromethyl)phenyl]-4,4,4-trifluorobut-2-enoyl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]naphthalene-1-carboxamide;4-[(5S)-5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]naphthalene-1-carboxamide;(R)-[(2S)-5-ethenyl-4-ethyl-1-[(3,4,5-tributoxyphenyl)methyl]piperidin-1-ium-2-yl]-(6-methoxyquinolin-4-yl)methanol;chloride is C=CC1C[NH+](Cc2cc(OCCCC)c(OCCCC)c(OCCCC)c2)[C@H]([C@H](O)c2ccnc3ccc(OC)cc23)CC1CC.O=C(CNC(=O)c1ccc(C(=O)/C=C(\c2cc(Cl)cc(C(F)(F)F)c2)C(F)(F)F)c2ccccc12)NCC(F)(F)F.O=C(CNC(=O)c1ccc(C2=NO[C@@](c3cc(Cl)cc(C(F)(F)F)c3)(C(F)(F)F)C2)c2ccccc12)NCC(F)(F)F.[Cl-].

What is the InChIKey of 4-[(E)-3-[3-chloro-5-(trifluoromethyl)phenyl]-4,4,4-trifluorobut-2-enoyl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]naphthalene-1-carboxamide;4-[(5S)-5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]naphthalene-1-carboxamide;(R)-[(2S)-5-ethenyl-4-ethyl-1-[(3,4,5-tributoxyphenyl)methyl]piperidin-1-ium-2-yl]-(6-methoxyquinolin-4-yl)methanol;chloride?

The InChIKey is HMBKBKQMQVNCEL-YHLFKNFQSA-N. The full InChI is InChI=1S/C39H56N2O5.C26H17ClF9N3O3.C26H16ClF9N2O3.ClH/c1-7-12-19-44-36-22-28(23-37(45-20-13-8-2)39(36)46-21-14-9-3)26-41-27-30(11-5)29(10-4)24-35(41)38(42)32-17-18-40-34-16-15-31(43-6)25-33(32)34;27-15-8-13(7-14(9-15)25(31,32)33)23(26(34,35)36)10-20(39-42-23)18-5-6-19(17-4-2-1-3-16(17)18)22(41)37-11-21(40)38-12-24(28,29)30;27-15-8-13(7-14(9-15)25(31,32)33)20(26(34,35)36)10-21(39)18-5-6-19(17-4-2-1-3-16(17)18)23(41)37-11-22(40)38-12-24(28,29)30;/h11,15-18,22-23,25,29-30,35,38,42H,5,7-10,12-14,19-21,24,26-27H2,1-4,6H3;1-9H,10-12H2,(H,37,41)(H,38,40);1-10H,11-12H2,(H,37,41)(H,38,40);1H/b;;20-10+;/t29?,30?,35-,38+;23-;;/m00../s1.

What are the key properties of 4-[(E)-3-[3-chloro-5-(trifluoromethyl)phenyl]-4,4,4-trifluorobut-2-enoyl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]naphthalene-1-carboxamide;4-[(5S)-5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]naphthalene-1-carboxamide;(R)-[(2S)-5-ethenyl-4-ethyl-1-[(3,4,5-tributoxyphenyl)methyl]piperidin-1-ium-2-yl]-(6-methoxyquinolin-4-yl)methanol;chloride?

4-[(E)-3-[3-chloro-5-(trifluoromethyl)phenyl]-4,4,4-trifluorobut-2-enoyl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]naphthalene-1-carboxamide;4-[(5S)-5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]naphthalene-1-carboxamide;(R)-[(2S)-5-ethenyl-4-ethyl-1-[(3,4,5-tributoxyphenyl)methyl]piperidin-1-ium-2-yl]-(6-methoxyquinolin-4-yl)methanol;chloride has a molecular weight of 1906.08 g/mol, XLogP of 17.75, 32 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-3-[3-chloro-5-(trifluoromethyl)phenyl]-4,4,4-trifluorobut-2-enoyl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]naphthalene-1-carboxamide;4-[(5S)-5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]naphthalene-1-carboxamide;(R)-[(2S)-5-ethenyl-4-ethyl-1-[(3,4,5-tributoxyphenyl)methyl]piperidin-1-ium-2-yl]-(6-methoxyquinolin-4-yl)methanol;chloride is sourced from PubChem (CID 158976974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).