tert-butyl 2-bromoacetate;tert-butyl 2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-5-[3-(trifluoromethyl)piperazin-1-yl]-1,8-naphthyridin-1-yl]acetate;5-chloro-N-[(4-chlorophenyl)methyl]-2-oxo-1H-1,8-naphthyridine-3-carboxamide;2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-5-[3-(trifluoromethyl)piperazin-1-yl]-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-2-oxo-5-[3-(trifluoromethyl)piperazin-1-yl]-1,8-naphthyridine-3-carboxamide;3-fluoro-3-methylazetidine;2-(trifluoromethyl)piperazine;hydrochloride

C108H117BrCl6F14N22O15 — CID 161461811

About tert-butyl 2-bromoacetate;tert-butyl 2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-5-[3-(trifluoromethyl)piperazin-1-yl]-1,8-naphthyridin-1-yl]acetate;5-chloro-N-[(4-chlorophenyl)methyl]-2-oxo-1H-1,8-naphthyridine-3-carboxamide;2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-5-[3-(trifluoromethyl)piperazin-1-yl]-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-2-oxo-5-[3-(trifluoromethyl)piperazin-1-yl]-1,8-naphthyridine-3-carboxamide;3-fluoro-3-methylazetidine;2-(trifluoromethyl)piperazine;hydrochloride

tert-butyl 2-bromoacetate;tert-butyl 2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-5-[3-(trifluoromethyl)piperazin-1-yl]-1,8-naphthyridin-1-yl]acetate;5-chloro-N-[(4-chlorophenyl)methyl]-2-oxo-1H-1,8-naphthyridine-3-carboxamide;2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-5-[3-(trifluoromethyl)piperazin-1-yl]-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-2-oxo-5-[3-(trifluoromethyl)piperazin-1-yl]-1,8-naphthyridine-3-carboxamide;3-fluoro-3-methylazetidine;2-(trifluoromethyl)piperazine;hydrochloride (PubChem CID 161461811) has the molecular formula C108H117BrCl6F14N22O15 and a molecular weight of 2521.86 g/mol. Its IUPAC name is tert-butyl 2-bromoacetate;tert-butyl 2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-5-[3-(trifluoromethyl)piperazin-1-yl]-1,8-naphthyridin-1-yl]acetate;5-chloro-N-[(4-chlorophenyl)methyl]-2-oxo-1H-1,8-naphthyridine-3-carboxamide;2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-5-[3-(trifluoromethyl)piperazin-1-yl]-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-2-oxo-5-[3-(trifluoromethyl)piperazin-1-yl]-1,8-naphthyridine-3-carboxamide;3-fluoro-3-methylazetidine;2-(trifluoromethyl)piperazine;hydrochloride.

Molecular Properties

• Compound Name: tert-butyl 2-bromoacetate;tert-butyl 2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-5-[3-(trifluoromethyl)piperazin-1-yl]-1,8-naphthyridin-1-yl]acetate;5-chloro-N-[(4-chlorophenyl)methyl]-2-oxo-1H-1,8-naphthyridine-3-carboxamide;2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-5-[3-(trifluoromethyl)piperazin-1-yl]-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-2-oxo-5-[3-(trifluoromethyl)piperazin-1-yl]-1,8-naphthyridine-3-carboxamide;3-fluoro-3-methylazetidine;2-(trifluoromethyl)piperazine;hydrochloride
• PubChem CID: 161461811
• Molecular Formula: C108H117BrCl6F14N22O15
• Molecular Weight: 2521.86 g/mol
• Exact Mass: 2516.62
• IUPAC Name: tert-butyl 2-bromoacetate;tert-butyl 2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-5-[3-(trifluoromethyl)piperazin-1-yl]-1,8-naphthyridin-1-yl]acetate;5-chloro-N-[(4-chlorophenyl)methyl]-2-oxo-1H-1,8-naphthyridine-3-carboxamide;2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-5-[3-(trifluoromethyl)piperazin-1-yl]-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-2-oxo-5-[3-(trifluoromethyl)piperazin-1-yl]-1,8-naphthyridine-3-carboxamide;3-fluoro-3-methylazetidine;2-(trifluoromethyl)piperazine;hydrochloride
• SMILES: CC(C)(C)OC(=O)CBr.CC(C)(C)OC(=O)Cn1c(=O)c(C(=O)NCc2ccc(Cl)cc2)cc2c(N3CCNC(C(F)(F)F)C3)ccnc21.CC1(F)CN(C(=O)Cn2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cc3c(N4CCNC(C(F)(F)F)C4)ccnc32)C1.CC1(F)CNC1.Cl.FC(F)(F)C1CNCCN1.O=C(NCc1ccc(Cl)cc1)c1cc2c(Cl)ccnc2[nH]c1=O.O=C(O)Cn1c(=O)c(C(=O)NCc2ccc(Cl)cc2)cc2c(N3CCNC(C(F)(F)F)C3)ccnc21
• InChI: InChI=1S/C27H27ClF4N6O3.C27H29ClF3N5O4.C23H21ClF3N5O4.C16H11Cl2N3O2.C6H11BrO2.C5H9F3N2.C4H8FN.ClH/c1-26(29)14-37(15-26)22(39)13-38-23-18(20(6-7-34-23)36-9-8-33-21(12-36)27(30,31)32)10-19(25(38)41)24(40)35-11-16-2-4-17(28)5-3-16;1-26(2,3)40-22(37)15-36-23-18(20(8-9-33-23)35-11-10-32-21(14-35)27(29,30)31)12-19(25(36)39)24(38)34-13-16-4-6-17(28)7-5-16;24-14-3-1-13(2-4-14)10-30-21(35)16-9-15-17(31-8-7-28-18(11-31)23(25,26)27)5-6-29-20(15)32(22(16)36)12-19(33)34;17-10-3-1-9(2-4-10)8-20-15(22)12-7-11-13(18)5-6-19-14(11)21-16(12)23;1-6(2,3)9-5(8)4-7;6-5(7,8)4-3-9-1-2-10-4;1-4(5)2-6-3-4;/h2-7,10,21,33H,8-9,11-15H2,1H3,(H,35,40);4-9,12,21,32H,10-11,13-15H2,1-3H3,(H,34,38);1-6,9,18,28H,7-8,10-12H2,(H,30,35)(H,33,34);1-7H,8H2,(H,20,22)(H,19,21,23);4H2,1-3H3;4,9-10H,1-3H2;6H,2-3H2,1H3;1H
• InChIKey: QYAJXMDRXMYXQM-UHFFFAOYSA-N
• XLogP: 14.69
• TPSA: 458.93 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 30
• Rotatable Bonds: 22
• Heavy Atoms: 166
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2521.86
LogP ≤ 5	14.69
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-bromoacetate;tert-butyl 2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-5-[3-(trifluoromethyl)piperazin-1-yl]-1,8-naphthyridin-1-yl]acetate;5-chloro-N-[(4-chlorophenyl)methyl]-2-oxo-1H-1,8-naphthyridine-3-carboxamide;2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-5-[3-(trifluoromethyl)piperazin-1-yl]-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-2-oxo-5-[3-(trifluoromethyl)piperazin-1-yl]-1,8-naphthyridine-3-carboxamide;3-fluoro-3-methylazetidine;2-(trifluoromethyl)piperazine;hydrochloride?

The IUPAC name of tert-butyl 2-bromoacetate;tert-butyl 2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-5-[3-(trifluoromethyl)piperazin-1-yl]-1,8-naphthyridin-1-yl]acetate;5-chloro-N-[(4-chlorophenyl)methyl]-2-oxo-1H-1,8-naphthyridine-3-carboxamide;2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-5-[3-(trifluoromethyl)piperazin-1-yl]-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-2-oxo-5-[3-(trifluoromethyl)piperazin-1-yl]-1,8-naphthyridine-3-carboxamide;3-fluoro-3-methylazetidine;2-(trifluoromethyl)piperazine;hydrochloride (CID 161461811) is tert-butyl 2-bromoacetate;tert-butyl 2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-5-[3-(trifluoromethyl)piperazin-1-yl]-1,8-naphthyridin-1-yl]acetate;5-chloro-N-[(4-chlorophenyl)methyl]-2-oxo-1H-1,8-naphthyridine-3-carboxamide;2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-5-[3-(trifluoromethyl)piperazin-1-yl]-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-2-oxo-5-[3-(trifluoromethyl)piperazin-1-yl]-1,8-naphthyridine-3-carboxamide;3-fluoro-3-methylazetidine;2-(trifluoromethyl)piperazine;hydrochloride.

What is the SMILES notation for tert-butyl 2-bromoacetate;tert-butyl 2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-5-[3-(trifluoromethyl)piperazin-1-yl]-1,8-naphthyridin-1-yl]acetate;5-chloro-N-[(4-chlorophenyl)methyl]-2-oxo-1H-1,8-naphthyridine-3-carboxamide;2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-5-[3-(trifluoromethyl)piperazin-1-yl]-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-2-oxo-5-[3-(trifluoromethyl)piperazin-1-yl]-1,8-naphthyridine-3-carboxamide;3-fluoro-3-methylazetidine;2-(trifluoromethyl)piperazine;hydrochloride?

The canonical SMILES for tert-butyl 2-bromoacetate;tert-butyl 2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-5-[3-(trifluoromethyl)piperazin-1-yl]-1,8-naphthyridin-1-yl]acetate;5-chloro-N-[(4-chlorophenyl)methyl]-2-oxo-1H-1,8-naphthyridine-3-carboxamide;2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-5-[3-(trifluoromethyl)piperazin-1-yl]-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-2-oxo-5-[3-(trifluoromethyl)piperazin-1-yl]-1,8-naphthyridine-3-carboxamide;3-fluoro-3-methylazetidine;2-(trifluoromethyl)piperazine;hydrochloride is CC(C)(C)OC(=O)CBr.CC(C)(C)OC(=O)Cn1c(=O)c(C(=O)NCc2ccc(Cl)cc2)cc2c(N3CCNC(C(F)(F)F)C3)ccnc21.CC1(F)CN(C(=O)Cn2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cc3c(N4CCNC(C(F)(F)F)C4)ccnc32)C1.CC1(F)CNC1.Cl.FC(F)(F)C1CNCCN1.O=C(NCc1ccc(Cl)cc1)c1cc2c(Cl)ccnc2[nH]c1=O.O=C(O)Cn1c(=O)c(C(=O)NCc2ccc(Cl)cc2)cc2c(N3CCNC(C(F)(F)F)C3)ccnc21.

What is the InChIKey of tert-butyl 2-bromoacetate;tert-butyl 2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-5-[3-(trifluoromethyl)piperazin-1-yl]-1,8-naphthyridin-1-yl]acetate;5-chloro-N-[(4-chlorophenyl)methyl]-2-oxo-1H-1,8-naphthyridine-3-carboxamide;2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-5-[3-(trifluoromethyl)piperazin-1-yl]-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-2-oxo-5-[3-(trifluoromethyl)piperazin-1-yl]-1,8-naphthyridine-3-carboxamide;3-fluoro-3-methylazetidine;2-(trifluoromethyl)piperazine;hydrochloride?

The InChIKey is QYAJXMDRXMYXQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClF4N6O3.C27H29ClF3N5O4.C23H21ClF3N5O4.C16H11Cl2N3O2.C6H11BrO2.C5H9F3N2.C4H8FN.ClH/c1-26(29)14-37(15-26)22(39)13-38-23-18(20(6-7-34-23)36-9-8-33-21(12-36)27(30,31)32)10-19(25(38)41)24(40)35-11-16-2-4-17(28)5-3-16;1-26(2,3)40-22(37)15-36-23-18(20(8-9-33-23)35-11-10-32-21(14-35)27(29,30)31)12-19(25(36)39)24(38)34-13-16-4-6-17(28)7-5-16;24-14-3-1-13(2-4-14)10-30-21(35)16-9-15-17(31-8-7-28-18(11-31)23(25,26)27)5-6-29-20(15)32(22(16)36)12-19(33)34;17-10-3-1-9(2-4-10)8-20-15(22)12-7-11-13(18)5-6-19-14(11)21-16(12)23;1-6(2,3)9-5(8)4-7;6-5(7,8)4-3-9-1-2-10-4;1-4(5)2-6-3-4;/h2-7,10,21,33H,8-9,11-15H2,1H3,(H,35,40);4-9,12,21,32H,10-11,13-15H2,1-3H3,(H,34,38);1-6,9,18,28H,7-8,10-12H2,(H,30,35)(H,33,34);1-7H,8H2,(H,20,22)(H,19,21,23);4H2,1-3H3;4,9-10H,1-3H2;6H,2-3H2,1H3;1H.

What are the key properties of tert-butyl 2-bromoacetate;tert-butyl 2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-5-[3-(trifluoromethyl)piperazin-1-yl]-1,8-naphthyridin-1-yl]acetate;5-chloro-N-[(4-chlorophenyl)methyl]-2-oxo-1H-1,8-naphthyridine-3-carboxamide;2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-5-[3-(trifluoromethyl)piperazin-1-yl]-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-2-oxo-5-[3-(trifluoromethyl)piperazin-1-yl]-1,8-naphthyridine-3-carboxamide;3-fluoro-3-methylazetidine;2-(trifluoromethyl)piperazine;hydrochloride?

tert-butyl 2-bromoacetate;tert-butyl 2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-5-[3-(trifluoromethyl)piperazin-1-yl]-1,8-naphthyridin-1-yl]acetate;5-chloro-N-[(4-chlorophenyl)methyl]-2-oxo-1H-1,8-naphthyridine-3-carboxamide;2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-5-[3-(trifluoromethyl)piperazin-1-yl]-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-2-oxo-5-[3-(trifluoromethyl)piperazin-1-yl]-1,8-naphthyridine-3-carboxamide;3-fluoro-3-methylazetidine;2-(trifluoromethyl)piperazine;hydrochloride has a molecular weight of 2521.86 g/mol, XLogP of 14.69, 22 rotatable bonds, 12 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-bromoacetate;tert-butyl 2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-5-[3-(trifluoromethyl)piperazin-1-yl]-1,8-naphthyridin-1-yl]acetate;5-chloro-N-[(4-chlorophenyl)methyl]-2-oxo-1H-1,8-naphthyridine-3-carboxamide;2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-5-[3-(trifluoromethyl)piperazin-1-yl]-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-2-oxo-5-[3-(trifluoromethyl)piperazin-1-yl]-1,8-naphthyridine-3-carboxamide;3-fluoro-3-methylazetidine;2-(trifluoromethyl)piperazine;hydrochloride is sourced from PubChem (CID 161461811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).