2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-1-yl]acetic acid;methyl 2-bromo-2-methylpropanoate;methyl 2-[4-[[2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]piperidin-1-yl]-2-methylpropanoate;methyl 2-methyl-2-(4-oxopiperidin-1-yl)propanoate;methyl 2-methyl-2-[4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]piperidin-1-yl]propanoate;piperidin-4-one;[4-[4-(trifluoromethyl)phenyl]phenyl]methanamine

C116H129BrF13N13O15 — CID 159061752

About 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-1-yl]acetic acid;methyl 2-bromo-2-methylpropanoate;methyl 2-[4-[[2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]piperidin-1-yl]-2-methylpropanoate;methyl 2-methyl-2-(4-oxopiperidin-1-yl)propanoate;methyl 2-methyl-2-[4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]piperidin-1-yl]propanoate;piperidin-4-one;[4-[4-(trifluoromethyl)phenyl]phenyl]methanamine

2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-1-yl]acetic acid;methyl 2-bromo-2-methylpropanoate;methyl 2-[4-[[2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]piperidin-1-yl]-2-methylpropanoate;methyl 2-methyl-2-(4-oxopiperidin-1-yl)propanoate;methyl 2-methyl-2-[4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]piperidin-1-yl]propanoate;piperidin-4-one;[4-[4-(trifluoromethyl)phenyl]phenyl]methanamine (PubChem CID 159061752) has the molecular formula C116H129BrF13N13O15 and a molecular weight of 2272.26 g/mol. Its IUPAC name is 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-1-yl]acetic acid;methyl 2-bromo-2-methylpropanoate;methyl 2-[4-[[2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]piperidin-1-yl]-2-methylpropanoate;methyl 2-methyl-2-(4-oxopiperidin-1-yl)propanoate;methyl 2-methyl-2-[4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]piperidin-1-yl]propanoate;piperidin-4-one;[4-[4-(trifluoromethyl)phenyl]phenyl]methanamine.

Molecular Properties

• Compound Name: 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-1-yl]acetic acid;methyl 2-bromo-2-methylpropanoate;methyl 2-[4-[[2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]piperidin-1-yl]-2-methylpropanoate;methyl 2-methyl-2-(4-oxopiperidin-1-yl)propanoate;methyl 2-methyl-2-[4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]piperidin-1-yl]propanoate;piperidin-4-one;[4-[4-(trifluoromethyl)phenyl]phenyl]methanamine
• PubChem CID: 159061752
• Molecular Formula: C116H129BrF13N13O15
• Molecular Weight: 2272.26 g/mol
• Exact Mass: 2269.87
• IUPAC Name: 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-1-yl]acetic acid;methyl 2-bromo-2-methylpropanoate;methyl 2-[4-[[2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]piperidin-1-yl]-2-methylpropanoate;methyl 2-methyl-2-(4-oxopiperidin-1-yl)propanoate;methyl 2-methyl-2-[4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]piperidin-1-yl]propanoate;piperidin-4-one;[4-[4-(trifluoromethyl)phenyl]phenyl]methanamine
• SMILES: COC(=O)C(C)(C)Br.COC(=O)C(C)(C)N1CCC(=O)CC1.COC(=O)C(C)(C)N1CCC(N(Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)C(=O)Cn2c(CCc3cccc(F)c3F)nc(=O)c3cccnc32)CC1.COC(=O)C(C)(C)N1CCC(NCc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)CC1.NCc1ccc(-c2ccc(C(F)(F)F)cc2)cc1.O=C(O)Cn1c(CCc2cccc(F)c2F)nc(=O)c2cccnc21.O=C1CCNCC1
• InChI: InChI=1S/C41H40F5N5O4.C24H29F3N2O2.C17H13F2N3O3.C14H12F3N.C10H17NO3.C5H9BrO2.C5H9NO/c1-40(2,39(54)55-3)49-22-19-31(20-23-49)50(24-26-9-11-27(12-10-26)28-13-16-30(17-14-28)41(44,45)46)35(52)25-51-34(18-15-29-6-4-8-33(42)36(29)43)48-38(53)32-7-5-21-47-37(32)51;1-23(2,22(30)31-3)29-14-12-21(13-15-29)28-16-17-4-6-18(7-5-17)19-8-10-20(11-9-19)24(25,26)27;18-12-5-1-3-10(15(12)19)6-7-13-21-17(25)11-4-2-8-20-16(11)22(13)9-14(23)24;15-14(16,17)13-7-5-12(6-8-13)11-3-1-10(9-18)2-4-11;1-10(2,9(13)14-3)11-6-4-8(12)5-7-11;1-5(2,6)4(7)8-3;7-5-1-3-6-4-2-5/h4-14,16-17,21,31H,15,18-20,22-25H2,1-3H3;4-11,21,28H,12-16H2,1-3H3;1-5,8H,6-7,9H2,(H,23,24);1-8H,9,18H2;4-7H2,1-3H3;1-3H3;6H,1-4H2
• InChIKey: JYODSNXXAPYFJD-UHFFFAOYSA-N
• XLogP: 19.51
• TPSA: 352.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 26
• Rotatable Bonds: 27
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2272.26
LogP ≤ 5	19.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-1-yl]acetic acid;methyl 2-bromo-2-methylpropanoate;methyl 2-[4-[[2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]piperidin-1-yl]-2-methylpropanoate;methyl 2-methyl-2-(4-oxopiperidin-1-yl)propanoate;methyl 2-methyl-2-[4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]piperidin-1-yl]propanoate;piperidin-4-one;[4-[4-(trifluoromethyl)phenyl]phenyl]methanamine?

The IUPAC name of 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-1-yl]acetic acid;methyl 2-bromo-2-methylpropanoate;methyl 2-[4-[[2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]piperidin-1-yl]-2-methylpropanoate;methyl 2-methyl-2-(4-oxopiperidin-1-yl)propanoate;methyl 2-methyl-2-[4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]piperidin-1-yl]propanoate;piperidin-4-one;[4-[4-(trifluoromethyl)phenyl]phenyl]methanamine (CID 159061752) is 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-1-yl]acetic acid;methyl 2-bromo-2-methylpropanoate;methyl 2-[4-[[2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]piperidin-1-yl]-2-methylpropanoate;methyl 2-methyl-2-(4-oxopiperidin-1-yl)propanoate;methyl 2-methyl-2-[4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]piperidin-1-yl]propanoate;piperidin-4-one;[4-[4-(trifluoromethyl)phenyl]phenyl]methanamine.

What is the SMILES notation for 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-1-yl]acetic acid;methyl 2-bromo-2-methylpropanoate;methyl 2-[4-[[2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]piperidin-1-yl]-2-methylpropanoate;methyl 2-methyl-2-(4-oxopiperidin-1-yl)propanoate;methyl 2-methyl-2-[4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]piperidin-1-yl]propanoate;piperidin-4-one;[4-[4-(trifluoromethyl)phenyl]phenyl]methanamine?

The canonical SMILES for 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-1-yl]acetic acid;methyl 2-bromo-2-methylpropanoate;methyl 2-[4-[[2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]piperidin-1-yl]-2-methylpropanoate;methyl 2-methyl-2-(4-oxopiperidin-1-yl)propanoate;methyl 2-methyl-2-[4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]piperidin-1-yl]propanoate;piperidin-4-one;[4-[4-(trifluoromethyl)phenyl]phenyl]methanamine is COC(=O)C(C)(C)Br.COC(=O)C(C)(C)N1CCC(=O)CC1.COC(=O)C(C)(C)N1CCC(N(Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)C(=O)Cn2c(CCc3cccc(F)c3F)nc(=O)c3cccnc32)CC1.COC(=O)C(C)(C)N1CCC(NCc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)CC1.NCc1ccc(-c2ccc(C(F)(F)F)cc2)cc1.O=C(O)Cn1c(CCc2cccc(F)c2F)nc(=O)c2cccnc21.O=C1CCNCC1.

What is the InChIKey of 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-1-yl]acetic acid;methyl 2-bromo-2-methylpropanoate;methyl 2-[4-[[2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]piperidin-1-yl]-2-methylpropanoate;methyl 2-methyl-2-(4-oxopiperidin-1-yl)propanoate;methyl 2-methyl-2-[4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]piperidin-1-yl]propanoate;piperidin-4-one;[4-[4-(trifluoromethyl)phenyl]phenyl]methanamine?

The InChIKey is JYODSNXXAPYFJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H40F5N5O4.C24H29F3N2O2.C17H13F2N3O3.C14H12F3N.C10H17NO3.C5H9BrO2.C5H9NO/c1-40(2,39(54)55-3)49-22-19-31(20-23-49)50(24-26-9-11-27(12-10-26)28-13-16-30(17-14-28)41(44,45)46)35(52)25-51-34(18-15-29-6-4-8-33(42)36(29)43)48-38(53)32-7-5-21-47-37(32)51;1-23(2,22(30)31-3)29-14-12-21(13-15-29)28-16-17-4-6-18(7-5-17)19-8-10-20(11-9-19)24(25,26)27;18-12-5-1-3-10(15(12)19)6-7-13-21-17(25)11-4-2-8-20-16(11)22(13)9-14(23)24;15-14(16,17)13-7-5-12(6-8-13)11-3-1-10(9-18)2-4-11;1-10(2,9(13)14-3)11-6-4-8(12)5-7-11;1-5(2,6)4(7)8-3;7-5-1-3-6-4-2-5/h4-14,16-17,21,31H,15,18-20,22-25H2,1-3H3;4-11,21,28H,12-16H2,1-3H3;1-5,8H,6-7,9H2,(H,23,24);1-8H,9,18H2;4-7H2,1-3H3;1-3H3;6H,1-4H2.

What are the key properties of 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-1-yl]acetic acid;methyl 2-bromo-2-methylpropanoate;methyl 2-[4-[[2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]piperidin-1-yl]-2-methylpropanoate;methyl 2-methyl-2-(4-oxopiperidin-1-yl)propanoate;methyl 2-methyl-2-[4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]piperidin-1-yl]propanoate;piperidin-4-one;[4-[4-(trifluoromethyl)phenyl]phenyl]methanamine?

2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-1-yl]acetic acid;methyl 2-bromo-2-methylpropanoate;methyl 2-[4-[[2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]piperidin-1-yl]-2-methylpropanoate;methyl 2-methyl-2-(4-oxopiperidin-1-yl)propanoate;methyl 2-methyl-2-[4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]piperidin-1-yl]propanoate;piperidin-4-one;[4-[4-(trifluoromethyl)phenyl]phenyl]methanamine has a molecular weight of 2272.26 g/mol, XLogP of 19.51, 27 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-1-yl]acetic acid;methyl 2-bromo-2-methylpropanoate;methyl 2-[4-[[2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]piperidin-1-yl]-2-methylpropanoate;methyl 2-methyl-2-(4-oxopiperidin-1-yl)propanoate;methyl 2-methyl-2-[4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]piperidin-1-yl]propanoate;piperidin-4-one;[4-[4-(trifluoromethyl)phenyl]phenyl]methanamine is sourced from PubChem (CID 159061752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).