methane;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[3-(dimethylamino)-8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(4-methoxy-6-methylpyrimidin-2-yl)quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate

C100H95F21N14O15 — CID 162061467

About methane;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[3-(dimethylamino)-8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(4-methoxy-6-methylpyrimidin-2-yl)quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate

methane;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[3-(dimethylamino)-8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(4-methoxy-6-methylpyrimidin-2-yl)quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate (PubChem CID 162061467) has the molecular formula C100H95F21N14O15 and a molecular weight of 2131.90 g/mol. Its IUPAC name is methane;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[3-(dimethylamino)-8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(4-methoxy-6-methylpyrimidin-2-yl)quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate.

Molecular Properties

• Compound Name: methane;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[3-(dimethylamino)-8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(4-methoxy-6-methylpyrimidin-2-yl)quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate
• PubChem CID: 162061467
• Molecular Formula: C100H95F21N14O15
• Molecular Weight: 2131.90 g/mol
• Exact Mass: 2130.68
• IUPAC Name: methane;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[3-(dimethylamino)-8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(4-methoxy-6-methylpyrimidin-2-yl)quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate
• SMILES: C.C.COC(=O)[C@H](Cc1ccc(-c2c(C(F)(F)F)cc(C)n(C)c2=O)c2ncc(N(C)C)cc12)NC(=O)c1c(F)cc(N2CCOC[C@@H]2C(F)(F)F)cc1F.COC(=O)[C@H](Cc1ccc(-c2cc(C(F)(F)F)cn(C)c2=O)c2ncccc12)NC(=O)c1c(F)cc(N2CCOC[C@@H]2C(F)(F)F)cc1F.COC(=O)[C@H](Cc1ccc(-c2nc(C)cc(OC)n2)c2ncccc12)NC(=O)c1c(F)cc(N2CCOC[C@@H]2C(F)(F)F)cc1F
• InChI: InChI=1S/C35H33F8N5O5.C32H26F8N4O5.C31H28F5N5O5.2CH4/c1-17-10-23(34(38,39)40)28(32(50)47(17)4)21-7-6-18(22-12-20(46(2)3)15-44-30(21)22)11-26(33(51)52-5)45-31(49)29-24(36)13-19(14-25(29)37)48-8-9-53-16-27(48)35(41,42)43;1-43-14-17(31(35,36)37)11-21(29(43)46)20-6-5-16(19-4-3-7-41-27(19)20)10-24(30(47)48-2)42-28(45)26-22(33)12-18(13-23(26)34)44-8-9-49-15-25(44)32(38,39)40;1-16-11-25(44-2)40-28(38-16)20-7-6-17(19-5-4-8-37-27(19)20)12-23(30(43)45-3)39-29(42)26-21(32)13-18(14-22(26)33)41-9-10-46-15-24(41)31(34,35)36;;/h6-7,10,12-15,26-27H,8-9,11,16H2,1-5H3,(H,45,49);3-7,11-14,24-25H,8-10,15H2,1-2H3,(H,42,45);4-8,11,13-14,23-24H,9-10,12,15H2,1-3H3,(H,39,42);2*1H4/t26-,27+;24-,25+;23-,24+;;/m000../s1
• InChIKey: YZWZNWJFMMOPGF-GJKLGZEYSA-N
• XLogP: 16.57
• TPSA: 324.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 26
• Rotatable Bonds: 23
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2131.90
LogP ≤ 5	16.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methane;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[3-(dimethylamino)-8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(4-methoxy-6-methylpyrimidin-2-yl)quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate?

The IUPAC name of methane;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[3-(dimethylamino)-8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(4-methoxy-6-methylpyrimidin-2-yl)quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate (CID 162061467) is methane;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[3-(dimethylamino)-8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(4-methoxy-6-methylpyrimidin-2-yl)quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate.

What is the SMILES notation for methane;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[3-(dimethylamino)-8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(4-methoxy-6-methylpyrimidin-2-yl)quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate?

The canonical SMILES for methane;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[3-(dimethylamino)-8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(4-methoxy-6-methylpyrimidin-2-yl)quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate is C.C.COC(=O)[C@H](Cc1ccc(-c2c(C(F)(F)F)cc(C)n(C)c2=O)c2ncc(N(C)C)cc12)NC(=O)c1c(F)cc(N2CCOC[C@@H]2C(F)(F)F)cc1F.COC(=O)[C@H](Cc1ccc(-c2cc(C(F)(F)F)cn(C)c2=O)c2ncccc12)NC(=O)c1c(F)cc(N2CCOC[C@@H]2C(F)(F)F)cc1F.COC(=O)[C@H](Cc1ccc(-c2nc(C)cc(OC)n2)c2ncccc12)NC(=O)c1c(F)cc(N2CCOC[C@@H]2C(F)(F)F)cc1F.

What is the InChIKey of methane;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[3-(dimethylamino)-8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(4-methoxy-6-methylpyrimidin-2-yl)quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate?

The InChIKey is YZWZNWJFMMOPGF-GJKLGZEYSA-N. The full InChI is InChI=1S/C35H33F8N5O5.C32H26F8N4O5.C31H28F5N5O5.2CH4/c1-17-10-23(34(38,39)40)28(32(50)47(17)4)21-7-6-18(22-12-20(46(2)3)15-44-30(21)22)11-26(33(51)52-5)45-31(49)29-24(36)13-19(14-25(29)37)48-8-9-53-16-27(48)35(41,42)43;1-43-14-17(31(35,36)37)11-21(29(43)46)20-6-5-16(19-4-3-7-41-27(19)20)10-24(30(47)48-2)42-28(45)26-22(33)12-18(13-23(26)34)44-8-9-49-15-25(44)32(38,39)40;1-16-11-25(44-2)40-28(38-16)20-7-6-17(19-5-4-8-37-27(19)20)12-23(30(43)45-3)39-29(42)26-21(32)13-18(14-22(26)33)41-9-10-46-15-24(41)31(34,35)36;;/h6-7,10,12-15,26-27H,8-9,11,16H2,1-5H3,(H,45,49);3-7,11-14,24-25H,8-10,15H2,1-2H3,(H,42,45);4-8,11,13-14,23-24H,9-10,12,15H2,1-3H3,(H,39,42);2*1H4/t26-,27+;24-,25+;23-,24+;;/m000../s1.

What are the key properties of methane;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[3-(dimethylamino)-8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(4-methoxy-6-methylpyrimidin-2-yl)quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate?

methane;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[3-(dimethylamino)-8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(4-methoxy-6-methylpyrimidin-2-yl)quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate has a molecular weight of 2131.90 g/mol, XLogP of 16.57, 23 rotatable bonds, 3 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for methane;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[3-(dimethylamino)-8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(4-methoxy-6-methylpyrimidin-2-yl)quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate is sourced from PubChem (CID 162061467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).