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

C101H94F24N12O14 — CID 159299697

IUPACmethane;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[1,4-dimethyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[5,6-dimethyl-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[4-methoxy-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoate
SMILESC.C.C.COC(=O)[C@H](Cc1ccc(-c2c(C)c(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)c(C)cc2C(F)(F)F)c2ncccc12)NC(=O)c1c(F)cc(N2CCOC[C@@H]2C(F)(F)F)cc1F.COC(=O)[C@H](Cc1ccc(-c2nccc(OC)c2C(F)(F)F)c2ncccc12)NC(=O)c1c(F)cc(N2CCOC[C@@H]2C(F)(F)F)cc1F
InChIInChI=1S/C33H28F8N4O5.C33H28F8N4O4.C32H26F8N4O5.3CH4/c1-16-21(32(36,37)38)14-44(2)30(47)26(16)20-7-6-17(19-5-4-8-42-28(19)20)11-24(31(48)49-3)43-29(46)27-22(34)12-18(13-23(27)35)45-9-10-50-15-25(45)33(39,40)41;1-16-11-22(32(36,37)38)29(43-17(16)2)21-7-6-18(20-5-4-8-42-28(20)21)12-25(31(47)48-3)44-30(46)27-23(34)13-19(14-24(27)35)45-9-10-49-15-26(45)33(39,40)41;1-47-23-7-9-42-28(26(23)32(38,39)40)19-6-5-16(18-4-3-8-41-27(18)19)12-22(30(46)48-2)43-29(45)25-20(33)13-17(14-21(25)34)44-10-11-49-15-24(44)31(35,36)37;;;/h4-8,12-14,24-25H,9-11,15H2,1-3H3,(H,43,46);4-8,11,13-14,25-26H,9-10,12,15H2,1-3H3,(H,44,46);3-9,13-14,22,24H,10-12,15H2,1-2H3,(H,43,45);3*1H4/t24-,25+;25-,26+;22-,24+;;;/m000.../s1
InChIKeyLBECOVIHQPKERZ-VSPJIQRFSA-N
MW2155.88 g/mol
LogP19.77
Rot. Bonds22

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

methane;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[1,4-dimethyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[5,6-dimethyl-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[4-methoxy-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoate (PubChem CID 159299697) has the molecular formula C101H94F24N12O14 and a molecular weight of 2155.88 g/mol. Its IUPAC name is methane;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[1,4-dimethyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[5,6-dimethyl-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[4-methoxy-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoate.

Molecular Properties

Compound Namemethane;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[1,4-dimethyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[5,6-dimethyl-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[4-methoxy-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoate
PubChem CID159299697
Molecular FormulaC101H94F24N12O14
Molecular Weight2155.88 g/mol
Exact Mass2154.66
IUPAC Namemethane;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[1,4-dimethyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[5,6-dimethyl-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[4-methoxy-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoate
SMILESC.C.C.COC(=O)[C@H](Cc1ccc(-c2c(C)c(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)c(C)cc2C(F)(F)F)c2ncccc12)NC(=O)c1c(F)cc(N2CCOC[C@@H]2C(F)(F)F)cc1F.COC(=O)[C@H](Cc1ccc(-c2nccc(OC)c2C(F)(F)F)c2ncccc12)NC(=O)c1c(F)cc(N2CCOC[C@@H]2C(F)(F)F)cc1F
InChIInChI=1S/C33H28F8N4O5.C33H28F8N4O4.C32H26F8N4O5.3CH4/c1-16-21(32(36,37)38)14-44(2)30(47)26(16)20-7-6-17(19-5-4-8-42-28(19)20)11-24(31(48)49-3)43-29(46)27-22(34)12-18(13-23(27)35)45-9-10-50-15-25(45)33(39,40)41;1-16-11-22(32(36,37)38)29(43-17(16)2)21-7-6-18(20-5-4-8-42-28(20)21)12-25(31(47)48-3)44-30(46)27-23(34)13-19(14-24(27)35)45-9-10-49-15-26(45)33(39,40)41;1-47-23-7-9-42-28(26(23)32(38,39)40)19-6-5-16(18-4-3-8-41-27(18)19)12-22(30(46)48-2)43-29(45)25-20(33)13-17(14-21(25)34)44-10-11-49-15-24(44)31(35,36)37;;;/h4-8,12-14,24-25H,9-11,15H2,1-3H3,(H,43,46);4-8,11,13-14,25-26H,9-10,12,15H2,1-3H3,(H,44,46);3-9,13-14,22,24H,10-12,15H2,1-2H3,(H,43,45);3*1H4/t24-,25+;25-,26+;22-,24+;;;/m000.../s1
InChIKeyLBECOVIHQPKERZ-VSPJIQRFSA-N
XLogP19.77
TPSA299.29 Ų
H-Bond Donors3
H-Bond Acceptors23
Rotatable Bonds22
Heavy Atoms151
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002155.88
LogP ≤ 519.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-N-[3-[1-[2-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]piperidin-1-yl]acetyl]piperidin-4-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide
CID 171833698
US11116760, Example 93
CID 146566775
US11116760, Example 99
CID 146566791
US11116760, Example 121
CID 146566988
US11116760, Example 120
CID 146567026
US11116760, Example 92
CID 146567055
US11116760, Example 102
CID 146567269
US11116760, Example 205
CID 146614500
US11116760, Example 233
CID 146614666
US11116760, Example 193
CID 146615047
US11116760, Example 306
CID 146615250
US11116760, Example 275
CID 146615254

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-[8-[1,4-dimethyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[5,6-dimethyl-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[4-methoxy-3-(trifluoromethyl)-2-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-[8-[1,4-dimethyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[5,6-dimethyl-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[4-methoxy-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoate (CID 159299697) is methane;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[1,4-dimethyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[5,6-dimethyl-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[4-methoxy-3-(trifluoromethyl)-2-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-[8-[1,4-dimethyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[5,6-dimethyl-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[4-methoxy-3-(trifluoromethyl)-2-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-[8-[1,4-dimethyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[5,6-dimethyl-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[4-methoxy-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoate is C.C.C.COC(=O)[C@H](Cc1ccc(-c2c(C)c(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)c(C)cc2C(F)(F)F)c2ncccc12)NC(=O)c1c(F)cc(N2CCOC[C@@H]2C(F)(F)F)cc1F.COC(=O)[C@H](Cc1ccc(-c2nccc(OC)c2C(F)(F)F)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-[8-[1,4-dimethyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[5,6-dimethyl-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[4-methoxy-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoate?
The InChIKey is LBECOVIHQPKERZ-VSPJIQRFSA-N. The full InChI is InChI=1S/C33H28F8N4O5.C33H28F8N4O4.C32H26F8N4O5.3CH4/c1-16-21(32(36,37)38)14-44(2)30(47)26(16)20-7-6-17(19-5-4-8-42-28(19)20)11-24(31(48)49-3)43-29(46)27-22(34)12-18(13-23(27)35)45-9-10-50-15-25(45)33(39,40)41;1-16-11-22(32(36,37)38)29(43-17(16)2)21-7-6-18(20-5-4-8-42-28(20)21)12-25(31(47)48-3)44-30(46)27-23(34)13-19(14-24(27)35)45-9-10-49-15-26(45)33(39,40)41;1-47-23-7-9-42-28(26(23)32(38,39)40)19-6-5-16(18-4-3-8-41-27(18)19)12-22(30(46)48-2)43-29(45)25-20(33)13-17(14-21(25)34)44-10-11-49-15-24(44)31(35,36)37;;;/h4-8,12-14,24-25H,9-11,15H2,1-3H3,(H,43,46);4-8,11,13-14,25-26H,9-10,12,15H2,1-3H3,(H,44,46);3-9,13-14,22,24H,10-12,15H2,1-2H3,(H,43,45);3*1H4/t24-,25+;25-,26+;22-,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-[8-[1,4-dimethyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[5,6-dimethyl-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[4-methoxy-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoate?
methane;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[1,4-dimethyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[5,6-dimethyl-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[4-methoxy-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoate has a molecular weight of 2155.88 g/mol, XLogP of 19.77, 22 rotatable bonds, 3 hydrogen bond donors, and 23 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-[8-[1,4-dimethyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[5,6-dimethyl-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[4-methoxy-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoate is sourced from PubChem (CID 159299697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).