methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[(2S)-2-methylmorpholin-4-yl]benzoyl]amino]propanoate;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[(2S)-2-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoate;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[(3S)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoate

C96H75Cl3F12N12O12 — CID 157231355

About methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[(2S)-2-methylmorpholin-4-yl]benzoyl]amino]propanoate;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[(2S)-2-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoate;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[(3S)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoate

methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[(2S)-2-methylmorpholin-4-yl]benzoyl]amino]propanoate;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[(2S)-2-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoate;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[(3S)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoate (PubChem CID 157231355) has the molecular formula C96H75Cl3F12N12O12 and a molecular weight of 1923.06 g/mol. Its IUPAC name is methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[(2S)-2-methylmorpholin-4-yl]benzoyl]amino]propanoate;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[(2S)-2-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoate;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[(3S)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[(2S)-2-methylmorpholin-4-yl]benzoyl]amino]propanoate;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[(2S)-2-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoate;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[(3S)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoate
• PubChem CID: 157231355
• Molecular Formula: C96H75Cl3F12N12O12
• Molecular Weight: 1923.06 g/mol
• Exact Mass: 1920.45
• IUPAC Name: methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[(2S)-2-methylmorpholin-4-yl]benzoyl]amino]propanoate;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[(2S)-2-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoate;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[(3S)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoate
• SMILES: COC(=O)[C@H](Cc1ccc(-c2ccc(C#N)cc2Cl)c2ncccc12)NC(=O)c1c(F)cc(N2CCOC[C@H]2C(F)(F)F)cc1F.COC(=O)[C@H](Cc1ccc(-c2ccc(C#N)cc2Cl)c2ncccc12)NC(=O)c1c(F)cc(N2CCO[C@@H](C)C2)cc1F.COC(=O)[C@H](Cc1ccc(-c2ccc(C#N)cc2Cl)c2ncccc12)NC(=O)c1c(F)cc(N2CCO[C@H](C(F)(F)F)C2)cc1F
• InChI: InChI=1S/2C32H24ClF5N4O4.C32H27ClF2N4O4/c1-45-31(44)26(12-18-5-7-22(29-20(18)3-2-8-40-29)21-6-4-17(15-39)11-23(21)33)41-30(43)28-24(34)13-19(14-25(28)35)42-9-10-46-16-27(42)32(36,37)38;1-45-31(44)26(12-18-5-7-22(29-20(18)3-2-8-40-29)21-6-4-17(15-39)11-23(21)33)41-30(43)28-24(34)13-19(14-25(28)35)42-9-10-46-27(16-42)32(36,37)38;1-18-17-39(10-11-43-18)21-14-26(34)29(27(35)15-21)31(40)38-28(32(41)42-2)13-20-6-8-24(30-22(20)4-3-9-37-30)23-7-5-19(16-36)12-25(23)33/h2*2-8,11,13-14,26-27H,9-10,12,16H2,1H3,(H,41,43);3-9,12,14-15,18,28H,10-11,13,17H2,1-2H3,(H,38,40)/t2*26-,27-;18-,28-/m000/s1
• InChIKey: AUDIVPJNXPQIAW-HLVILNALSA-N
• XLogP: 17.42
• TPSA: 313.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 21
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1923.06
LogP ≤ 5	17.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[(2S)-2-methylmorpholin-4-yl]benzoyl]amino]propanoate;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[(2S)-2-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoate;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[(3S)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoate?

The IUPAC name of methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[(2S)-2-methylmorpholin-4-yl]benzoyl]amino]propanoate;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[(2S)-2-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoate;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[(3S)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoate (CID 157231355) is methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[(2S)-2-methylmorpholin-4-yl]benzoyl]amino]propanoate;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[(2S)-2-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoate;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[(3S)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoate.

What is the SMILES notation for methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[(2S)-2-methylmorpholin-4-yl]benzoyl]amino]propanoate;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[(2S)-2-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoate;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[(3S)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoate?

The canonical SMILES for methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[(2S)-2-methylmorpholin-4-yl]benzoyl]amino]propanoate;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[(2S)-2-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoate;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[(3S)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoate is COC(=O)[C@H](Cc1ccc(-c2ccc(C#N)cc2Cl)c2ncccc12)NC(=O)c1c(F)cc(N2CCOC[C@H]2C(F)(F)F)cc1F.COC(=O)[C@H](Cc1ccc(-c2ccc(C#N)cc2Cl)c2ncccc12)NC(=O)c1c(F)cc(N2CCO[C@@H](C)C2)cc1F.COC(=O)[C@H](Cc1ccc(-c2ccc(C#N)cc2Cl)c2ncccc12)NC(=O)c1c(F)cc(N2CCO[C@H](C(F)(F)F)C2)cc1F.

What is the InChIKey of methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[(2S)-2-methylmorpholin-4-yl]benzoyl]amino]propanoate;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[(2S)-2-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoate;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[(3S)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoate?

The InChIKey is AUDIVPJNXPQIAW-HLVILNALSA-N. The full InChI is InChI=1S/2C32H24ClF5N4O4.C32H27ClF2N4O4/c1-45-31(44)26(12-18-5-7-22(29-20(18)3-2-8-40-29)21-6-4-17(15-39)11-23(21)33)41-30(43)28-24(34)13-19(14-25(28)35)42-9-10-46-16-27(42)32(36,37)38;1-45-31(44)26(12-18-5-7-22(29-20(18)3-2-8-40-29)21-6-4-17(15-39)11-23(21)33)41-30(43)28-24(34)13-19(14-25(28)35)42-9-10-46-27(16-42)32(36,37)38;1-18-17-39(10-11-43-18)21-14-26(34)29(27(35)15-21)31(40)38-28(32(41)42-2)13-20-6-8-24(30-22(20)4-3-9-37-30)23-7-5-19(16-36)12-25(23)33/h2*2-8,11,13-14,26-27H,9-10,12,16H2,1H3,(H,41,43);3-9,12,14-15,18,28H,10-11,13,17H2,1-2H3,(H,38,40)/t2*26-,27-;18-,28-/m000/s1.

What are the key properties of methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[(2S)-2-methylmorpholin-4-yl]benzoyl]amino]propanoate;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[(2S)-2-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoate;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[(3S)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoate?

methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[(2S)-2-methylmorpholin-4-yl]benzoyl]amino]propanoate;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[(2S)-2-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoate;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[(3S)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoate has a molecular weight of 1923.06 g/mol, XLogP of 17.42, 21 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[(2S)-2-methylmorpholin-4-yl]benzoyl]amino]propanoate;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[(2S)-2-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoate;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[(3S)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoate is sourced from PubChem (CID 157231355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).