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

C104H95F25N12O15 — CID 160737077

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

methane;methyl (2S)-3-[8-[6-cyclopropyl-1-methyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(2R,5R)-2-methyl-5-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[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-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]-3-fluoroquinolin-5-yl]propanoate (PubChem CID 160737077) has the molecular formula C104H95F25N12O15 and a molecular weight of 2227.92 g/mol. Its IUPAC name is methane;methyl (2S)-3-[8-[6-cyclopropyl-1-methyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(2R,5R)-2-methyl-5-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[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-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]-3-fluoroquinolin-5-yl]propanoate.

Molecular Properties

• Compound Name: methane;methyl (2S)-3-[8-[6-cyclopropyl-1-methyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(2R,5R)-2-methyl-5-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[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-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]-3-fluoroquinolin-5-yl]propanoate
• PubChem CID: 160737077
• Molecular Formula: C104H95F25N12O15
• Molecular Weight: 2227.92 g/mol
• Exact Mass: 2226.66
• IUPAC Name: methane;methyl (2S)-3-[8-[6-cyclopropyl-1-methyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(2R,5R)-2-methyl-5-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[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-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]-3-fluoroquinolin-5-yl]propanoate
• SMILES: C.C.COC(=O)[C@H](Cc1ccc(-c2c(C(F)(F)F)cc(C)n(C)c2=O)c2ncc(F)cc12)NC(=O)c1c(F)cc(N2CCOC[C@@H]2C(F)(F)F)cc1F.COC(=O)[C@H](Cc1ccc(-c2c(C(F)(F)F)cc(C)n(C)c2=O)c2ncccc12)NC(=O)c1c(F)cc(N2C[C@@H](C)OC[C@@H]2C(F)(F)F)cc1F.COC(=O)[C@H](Cc1ccc(-c2c(C(F)(F)F)cc(C3CC3)n(C)c2=O)c2ncccc12)NC(=O)c1c(F)cc(N2CCOC[C@@H]2C(F)(F)F)cc1F
• InChI: InChI=1S/C35H30F8N4O5.C34H30F8N4O5.C33H27F9N4O5.2CH4/c1-46-26(17-5-6-17)15-22(34(38,39)40)28(32(46)49)21-8-7-18(20-4-3-9-44-30(20)21)12-25(33(50)51-2)45-31(48)29-23(36)13-19(14-24(29)37)47-10-11-52-16-27(47)35(41,42)43;1-16-10-22(33(37,38)39)27(31(48)45(16)3)21-8-7-18(20-6-5-9-43-29(20)21)11-25(32(49)50-4)44-30(47)28-23(35)12-19(13-24(28)36)46-14-17(2)51-15-26(46)34(40,41)42;1-15-8-21(32(37,38)39)26(30(48)45(15)2)19-5-4-16(20-10-17(34)13-43-28(19)20)9-24(31(49)50-3)44-29(47)27-22(35)11-18(12-23(27)36)46-6-7-51-14-25(46)33(40,41)42;;/h3-4,7-9,13-15,17,25,27H,5-6,10-12,16H2,1-2H3,(H,45,48);5-10,12-13,17,25-26H,11,14-15H2,1-4H3,(H,44,47);4-5,8,10-13,24-25H,6-7,9,14H2,1-3H3,(H,44,47);2*1H4/t25-,27+;17-,25+,26-;24-,25+;;/m010../s1
• InChIKey: RVCDZIGBXVZMEA-QNSSCRATSA-N
• XLogP: 18.83
• TPSA: 308.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 24
• Rotatable Bonds: 22
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2227.92
LogP ≤ 5	18.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	24

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

The IUPAC name of methane;methyl (2S)-3-[8-[6-cyclopropyl-1-methyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(2R,5R)-2-methyl-5-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[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-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]-3-fluoroquinolin-5-yl]propanoate (CID 160737077) is methane;methyl (2S)-3-[8-[6-cyclopropyl-1-methyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(2R,5R)-2-methyl-5-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[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-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]-3-fluoroquinolin-5-yl]propanoate.

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

The canonical SMILES for methane;methyl (2S)-3-[8-[6-cyclopropyl-1-methyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(2R,5R)-2-methyl-5-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[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-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]-3-fluoroquinolin-5-yl]propanoate is C.C.COC(=O)[C@H](Cc1ccc(-c2c(C(F)(F)F)cc(C)n(C)c2=O)c2ncc(F)cc12)NC(=O)c1c(F)cc(N2CCOC[C@@H]2C(F)(F)F)cc1F.COC(=O)[C@H](Cc1ccc(-c2c(C(F)(F)F)cc(C)n(C)c2=O)c2ncccc12)NC(=O)c1c(F)cc(N2C[C@@H](C)OC[C@@H]2C(F)(F)F)cc1F.COC(=O)[C@H](Cc1ccc(-c2c(C(F)(F)F)cc(C3CC3)n(C)c2=O)c2ncccc12)NC(=O)c1c(F)cc(N2CCOC[C@@H]2C(F)(F)F)cc1F.

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

The InChIKey is RVCDZIGBXVZMEA-QNSSCRATSA-N. The full InChI is InChI=1S/C35H30F8N4O5.C34H30F8N4O5.C33H27F9N4O5.2CH4/c1-46-26(17-5-6-17)15-22(34(38,39)40)28(32(46)49)21-8-7-18(20-4-3-9-44-30(20)21)12-25(33(50)51-2)45-31(48)29-23(36)13-19(14-24(29)37)47-10-11-52-16-27(47)35(41,42)43;1-16-10-22(33(37,38)39)27(31(48)45(16)3)21-8-7-18(20-6-5-9-43-29(20)21)11-25(32(49)50-4)44-30(47)28-23(35)12-19(13-24(28)36)46-14-17(2)51-15-26(46)34(40,41)42;1-15-8-21(32(37,38)39)26(30(48)45(15)2)19-5-4-16(20-10-17(34)13-43-28(19)20)9-24(31(49)50-3)44-29(47)27-22(35)11-18(12-23(27)36)46-6-7-51-14-25(46)33(40,41)42;;/h3-4,7-9,13-15,17,25,27H,5-6,10-12,16H2,1-2H3,(H,45,48);5-10,12-13,17,25-26H,11,14-15H2,1-4H3,(H,44,47);4-5,8,10-13,24-25H,6-7,9,14H2,1-3H3,(H,44,47);2*1H4/t25-,27+;17-,25+,26-;24-,25+;;/m010../s1.

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

methane;methyl (2S)-3-[8-[6-cyclopropyl-1-methyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(2R,5R)-2-methyl-5-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[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-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]-3-fluoroquinolin-5-yl]propanoate has a molecular weight of 2227.92 g/mol, XLogP of 18.83, 22 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for methane;methyl (2S)-3-[8-[6-cyclopropyl-1-methyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(2R,5R)-2-methyl-5-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[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-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]-3-fluoroquinolin-5-yl]propanoate is sourced from PubChem (CID 160737077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).