methyl (2S)-3-[8-(5-chloro-4-cyano-2-methoxyphenyl)quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoate;bis(methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-fluoro-2-methoxy-6-(trifluoromethyl)phenyl]quinolin-5-yl]propanoate)

C84H60ClF14N7O12 — CID 158742862

About methyl (2S)-3-[8-(5-chloro-4-cyano-2-methoxyphenyl)quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoate;bis(methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-fluoro-2-methoxy-6-(trifluoromethyl)phenyl]quinolin-5-yl]propanoate)

methyl (2S)-3-[8-(5-chloro-4-cyano-2-methoxyphenyl)quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoate;bis(methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-fluoro-2-methoxy-6-(trifluoromethyl)phenyl]quinolin-5-yl]propanoate) (PubChem CID 158742862) has the molecular formula C84H60ClF14N7O12 and a molecular weight of 1660.87 g/mol. Its IUPAC name is methyl (2S)-3-[8-(5-chloro-4-cyano-2-methoxyphenyl)quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoate;bis(methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-fluoro-2-methoxy-6-(trifluoromethyl)phenyl]quinolin-5-yl]propanoate).

Molecular Properties

• Compound Name: methyl (2S)-3-[8-(5-chloro-4-cyano-2-methoxyphenyl)quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoate;bis(methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-fluoro-2-methoxy-6-(trifluoromethyl)phenyl]quinolin-5-yl]propanoate)
• PubChem CID: 158742862
• Molecular Formula: C84H60ClF14N7O12
• Molecular Weight: 1660.87 g/mol
• Exact Mass: 1659.38
• IUPAC Name: methyl (2S)-3-[8-(5-chloro-4-cyano-2-methoxyphenyl)quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoate;bis(methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-fluoro-2-methoxy-6-(trifluoromethyl)phenyl]quinolin-5-yl]propanoate)
• SMILES: COC(=O)[C@H](Cc1ccc(-c2c(OC)cc(F)cc2C(F)(F)F)c2ncccc12)NC(=O)c1c(F)cccc1F.COC(=O)[C@H](Cc1ccc(-c2c(OC)cc(F)cc2C(F)(F)F)c2ncccc12)NC(=O)c1c(F)cccc1F.COC(=O)[C@H](Cc1ccc(-c2cc(Cl)c(C#N)cc2OC)c2ncccc12)NC(=O)c1c(F)cccc1F
• InChI: InChI=1S/C28H20ClF2N3O4.2C28H20F6N2O4/c1-37-24-12-16(14-32)20(29)13-19(24)18-9-8-15(17-5-4-10-33-26(17)18)11-23(28(36)38-2)34-27(35)25-21(30)6-3-7-22(25)31;2*1-39-22-13-15(29)12-18(28(32,33)34)23(22)17-9-8-14(16-5-4-10-35-25(16)17)11-21(27(38)40-2)36-26(37)24-19(30)6-3-7-20(24)31/h3-10,12-13,23H,11H2,1-2H3,(H,34,35);2*3-10,12-13,21H,11H2,1-2H3,(H,36,37)/t23-;2*21-/m000/s1
• InChIKey: IMNBQXSEAVXFTF-OTLOZEIESA-N
• XLogP: 16.95
• TPSA: 256.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 21
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1660.87
LogP ≤ 5	16.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

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-(5-chloro-4-cyano-2-methoxyphenyl)quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoate;bis(methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-fluoro-2-methoxy-6-(trifluoromethyl)phenyl]quinolin-5-yl]propanoate)?

The IUPAC name of methyl (2S)-3-[8-(5-chloro-4-cyano-2-methoxyphenyl)quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoate;bis(methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-fluoro-2-methoxy-6-(trifluoromethyl)phenyl]quinolin-5-yl]propanoate) (CID 158742862) is methyl (2S)-3-[8-(5-chloro-4-cyano-2-methoxyphenyl)quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoate;bis(methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-fluoro-2-methoxy-6-(trifluoromethyl)phenyl]quinolin-5-yl]propanoate).

What is the SMILES notation for methyl (2S)-3-[8-(5-chloro-4-cyano-2-methoxyphenyl)quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoate;bis(methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-fluoro-2-methoxy-6-(trifluoromethyl)phenyl]quinolin-5-yl]propanoate)?

The canonical SMILES for methyl (2S)-3-[8-(5-chloro-4-cyano-2-methoxyphenyl)quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoate;bis(methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-fluoro-2-methoxy-6-(trifluoromethyl)phenyl]quinolin-5-yl]propanoate) is COC(=O)[C@H](Cc1ccc(-c2c(OC)cc(F)cc2C(F)(F)F)c2ncccc12)NC(=O)c1c(F)cccc1F.COC(=O)[C@H](Cc1ccc(-c2c(OC)cc(F)cc2C(F)(F)F)c2ncccc12)NC(=O)c1c(F)cccc1F.COC(=O)[C@H](Cc1ccc(-c2cc(Cl)c(C#N)cc2OC)c2ncccc12)NC(=O)c1c(F)cccc1F.

What is the InChIKey of methyl (2S)-3-[8-(5-chloro-4-cyano-2-methoxyphenyl)quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoate;bis(methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-fluoro-2-methoxy-6-(trifluoromethyl)phenyl]quinolin-5-yl]propanoate)?

The InChIKey is IMNBQXSEAVXFTF-OTLOZEIESA-N. The full InChI is InChI=1S/C28H20ClF2N3O4.2C28H20F6N2O4/c1-37-24-12-16(14-32)20(29)13-19(24)18-9-8-15(17-5-4-10-33-26(17)18)11-23(28(36)38-2)34-27(35)25-21(30)6-3-7-22(25)31;2*1-39-22-13-15(29)12-18(28(32,33)34)23(22)17-9-8-14(16-5-4-10-35-25(16)17)11-21(27(38)40-2)36-26(37)24-19(30)6-3-7-20(24)31/h3-10,12-13,23H,11H2,1-2H3,(H,34,35);2*3-10,12-13,21H,11H2,1-2H3,(H,36,37)/t23-;2*21-/m000/s1.

What are the key properties of methyl (2S)-3-[8-(5-chloro-4-cyano-2-methoxyphenyl)quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoate;bis(methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-fluoro-2-methoxy-6-(trifluoromethyl)phenyl]quinolin-5-yl]propanoate)?

methyl (2S)-3-[8-(5-chloro-4-cyano-2-methoxyphenyl)quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoate;bis(methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-fluoro-2-methoxy-6-(trifluoromethyl)phenyl]quinolin-5-yl]propanoate) has a molecular weight of 1660.87 g/mol, XLogP of 16.95, 21 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-3-[8-(5-chloro-4-cyano-2-methoxyphenyl)quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoate;bis(methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-fluoro-2-methoxy-6-(trifluoromethyl)phenyl]quinolin-5-yl]propanoate) is sourced from PubChem (CID 158742862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).