tert-butyl 4-[2-oxo-2-[4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-3-(trifluoromethyl)phenyl]ethyl]piperidine-1-carboxylate;tert-butyl 4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)benzoyl]amino]piperidine-1-carboxylate;2-chloro-N-(3-piperidin-1-ylpropyl)-1,6-naphthyridin-4-amine;2-piperidin-4-yl-1-[4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-3-(trifluoromethyl)phenyl]ethanone

C105H135BClF9N16O9 — CID 158693630

About tert-butyl 4-[2-oxo-2-[4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-3-(trifluoromethyl)phenyl]ethyl]piperidine-1-carboxylate;tert-butyl 4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)benzoyl]amino]piperidine-1-carboxylate;2-chloro-N-(3-piperidin-1-ylpropyl)-1,6-naphthyridin-4-amine;2-piperidin-4-yl-1-[4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-3-(trifluoromethyl)phenyl]ethanone

tert-butyl 4-[2-oxo-2-[4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-3-(trifluoromethyl)phenyl]ethyl]piperidine-1-carboxylate;tert-butyl 4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)benzoyl]amino]piperidine-1-carboxylate;2-chloro-N-(3-piperidin-1-ylpropyl)-1,6-naphthyridin-4-amine;2-piperidin-4-yl-1-[4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-3-(trifluoromethyl)phenyl]ethanone (PubChem CID 158693630) has the molecular formula C105H135BClF9N16O9 and a molecular weight of 1982.58 g/mol. Its IUPAC name is tert-butyl 4-[2-oxo-2-[4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-3-(trifluoromethyl)phenyl]ethyl]piperidine-1-carboxylate;tert-butyl 4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)benzoyl]amino]piperidine-1-carboxylate;2-chloro-N-(3-piperidin-1-ylpropyl)-1,6-naphthyridin-4-amine;2-piperidin-4-yl-1-[4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-3-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

• Compound Name: tert-butyl 4-[2-oxo-2-[4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-3-(trifluoromethyl)phenyl]ethyl]piperidine-1-carboxylate;tert-butyl 4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)benzoyl]amino]piperidine-1-carboxylate;2-chloro-N-(3-piperidin-1-ylpropyl)-1,6-naphthyridin-4-amine;2-piperidin-4-yl-1-[4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-3-(trifluoromethyl)phenyl]ethanone
• PubChem CID: 158693630
• Molecular Formula: C105H135BClF9N16O9
• Molecular Weight: 1982.58 g/mol
• Exact Mass: 1981.02
• IUPAC Name: tert-butyl 4-[2-oxo-2-[4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-3-(trifluoromethyl)phenyl]ethyl]piperidine-1-carboxylate;tert-butyl 4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)benzoyl]amino]piperidine-1-carboxylate;2-chloro-N-(3-piperidin-1-ylpropyl)-1,6-naphthyridin-4-amine;2-piperidin-4-yl-1-[4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-3-(trifluoromethyl)phenyl]ethanone
• SMILES: CC(C)(C)OC(=O)N1CCC(CC(=O)c2ccc(-c3cc(NCCCN4CCCCC4)c4cnccc4n3)c(C(F)(F)F)c2)CC1.CC(C)(C)OC(=O)N1CCC(NC(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)c(C(F)(F)F)c2)CC1.Clc1cc(NCCCN2CCCCC2)c2cnccc2n1.O=C(CC1CCNCC1)c1ccc(-c2cc(NCCCN3CCCCC3)c3cnccc3n2)c(C(F)(F)F)c1
• InChI: InChI=1S/C35H44F3N5O3.C30H36F3N5O.C24H34BF3N2O5.C16H21ClN4/c1-34(2,3)46-33(45)43-18-11-24(12-19-43)20-32(44)25-8-9-26(28(21-25)35(36,37)38)31-22-30(27-23-39-14-10-29(27)41-31)40-13-7-17-42-15-5-4-6-16-42;31-30(32,33)25-18-22(29(39)17-21-7-11-34-12-8-21)5-6-23(25)28-19-27(24-20-35-13-9-26(24)37-28)36-10-4-16-38-14-2-1-3-15-38;1-21(2,3)33-20(32)30-12-10-16(11-13-30)29-19(31)15-8-9-18(17(14-15)24(26,27)28)25-34-22(4,5)23(6,7)35-25;17-16-11-15(13-12-18-7-5-14(13)20-16)19-6-4-10-21-8-2-1-3-9-21/h8-10,14,21-24H,4-7,11-13,15-20H2,1-3H3,(H,40,41);5-6,9,13,18-21,34H,1-4,7-8,10-12,14-17H2,(H,36,37);8-9,14,16H,10-13H2,1-7H3,(H,29,31);5,7,11-12H,1-4,6,8-10H2,(H,19,20)
• InChIKey: IGQUVRSSZDECGQ-UHFFFAOYSA-N
• XLogP: 21.70
• TPSA: 275.96 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 22
• Rotatable Bonds: 26
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1982.58
LogP ≤ 5	21.70
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-oxo-2-[4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-3-(trifluoromethyl)phenyl]ethyl]piperidine-1-carboxylate;tert-butyl 4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)benzoyl]amino]piperidine-1-carboxylate;2-chloro-N-(3-piperidin-1-ylpropyl)-1,6-naphthyridin-4-amine;2-piperidin-4-yl-1-[4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-3-(trifluoromethyl)phenyl]ethanone?

The IUPAC name of tert-butyl 4-[2-oxo-2-[4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-3-(trifluoromethyl)phenyl]ethyl]piperidine-1-carboxylate;tert-butyl 4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)benzoyl]amino]piperidine-1-carboxylate;2-chloro-N-(3-piperidin-1-ylpropyl)-1,6-naphthyridin-4-amine;2-piperidin-4-yl-1-[4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-3-(trifluoromethyl)phenyl]ethanone (CID 158693630) is tert-butyl 4-[2-oxo-2-[4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-3-(trifluoromethyl)phenyl]ethyl]piperidine-1-carboxylate;tert-butyl 4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)benzoyl]amino]piperidine-1-carboxylate;2-chloro-N-(3-piperidin-1-ylpropyl)-1,6-naphthyridin-4-amine;2-piperidin-4-yl-1-[4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-3-(trifluoromethyl)phenyl]ethanone.

What is the SMILES notation for tert-butyl 4-[2-oxo-2-[4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-3-(trifluoromethyl)phenyl]ethyl]piperidine-1-carboxylate;tert-butyl 4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)benzoyl]amino]piperidine-1-carboxylate;2-chloro-N-(3-piperidin-1-ylpropyl)-1,6-naphthyridin-4-amine;2-piperidin-4-yl-1-[4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-3-(trifluoromethyl)phenyl]ethanone?

The canonical SMILES for tert-butyl 4-[2-oxo-2-[4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-3-(trifluoromethyl)phenyl]ethyl]piperidine-1-carboxylate;tert-butyl 4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)benzoyl]amino]piperidine-1-carboxylate;2-chloro-N-(3-piperidin-1-ylpropyl)-1,6-naphthyridin-4-amine;2-piperidin-4-yl-1-[4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-3-(trifluoromethyl)phenyl]ethanone is CC(C)(C)OC(=O)N1CCC(CC(=O)c2ccc(-c3cc(NCCCN4CCCCC4)c4cnccc4n3)c(C(F)(F)F)c2)CC1.CC(C)(C)OC(=O)N1CCC(NC(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)c(C(F)(F)F)c2)CC1.Clc1cc(NCCCN2CCCCC2)c2cnccc2n1.O=C(CC1CCNCC1)c1ccc(-c2cc(NCCCN3CCCCC3)c3cnccc3n2)c(C(F)(F)F)c1.

What is the InChIKey of tert-butyl 4-[2-oxo-2-[4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-3-(trifluoromethyl)phenyl]ethyl]piperidine-1-carboxylate;tert-butyl 4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)benzoyl]amino]piperidine-1-carboxylate;2-chloro-N-(3-piperidin-1-ylpropyl)-1,6-naphthyridin-4-amine;2-piperidin-4-yl-1-[4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-3-(trifluoromethyl)phenyl]ethanone?

The InChIKey is IGQUVRSSZDECGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44F3N5O3.C30H36F3N5O.C24H34BF3N2O5.C16H21ClN4/c1-34(2,3)46-33(45)43-18-11-24(12-19-43)20-32(44)25-8-9-26(28(21-25)35(36,37)38)31-22-30(27-23-39-14-10-29(27)41-31)40-13-7-17-42-15-5-4-6-16-42;31-30(32,33)25-18-22(29(39)17-21-7-11-34-12-8-21)5-6-23(25)28-19-27(24-20-35-13-9-26(24)37-28)36-10-4-16-38-14-2-1-3-15-38;1-21(2,3)33-20(32)30-12-10-16(11-13-30)29-19(31)15-8-9-18(17(14-15)24(26,27)28)25-34-22(4,5)23(6,7)35-25;17-16-11-15(13-12-18-7-5-14(13)20-16)19-6-4-10-21-8-2-1-3-9-21/h8-10,14,21-24H,4-7,11-13,15-20H2,1-3H3,(H,40,41);5-6,9,13,18-21,34H,1-4,7-8,10-12,14-17H2,(H,36,37);8-9,14,16H,10-13H2,1-7H3,(H,29,31);5,7,11-12H,1-4,6,8-10H2,(H,19,20).

What are the key properties of tert-butyl 4-[2-oxo-2-[4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-3-(trifluoromethyl)phenyl]ethyl]piperidine-1-carboxylate;tert-butyl 4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)benzoyl]amino]piperidine-1-carboxylate;2-chloro-N-(3-piperidin-1-ylpropyl)-1,6-naphthyridin-4-amine;2-piperidin-4-yl-1-[4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-3-(trifluoromethyl)phenyl]ethanone?

tert-butyl 4-[2-oxo-2-[4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-3-(trifluoromethyl)phenyl]ethyl]piperidine-1-carboxylate;tert-butyl 4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)benzoyl]amino]piperidine-1-carboxylate;2-chloro-N-(3-piperidin-1-ylpropyl)-1,6-naphthyridin-4-amine;2-piperidin-4-yl-1-[4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-3-(trifluoromethyl)phenyl]ethanone has a molecular weight of 1982.58 g/mol, XLogP of 21.70, 26 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-oxo-2-[4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-3-(trifluoromethyl)phenyl]ethyl]piperidine-1-carboxylate;tert-butyl 4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)benzoyl]amino]piperidine-1-carboxylate;2-chloro-N-(3-piperidin-1-ylpropyl)-1,6-naphthyridin-4-amine;2-piperidin-4-yl-1-[4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-3-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 158693630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).