methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]-3-(trifluoromethyl)quinolin-5-yl]propanoate

C32H29F5N2O6 — CID 158854367

About methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]-3-(trifluoromethyl)quinolin-5-yl]propanoate

methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]-3-(trifluoromethyl)quinolin-5-yl]propanoate (PubChem CID 158854367) has the molecular formula C32H29F5N2O6 and a molecular weight of 632.58 g/mol. Its IUPAC name is methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]-3-(trifluoromethyl)quinolin-5-yl]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]-3-(trifluoromethyl)quinolin-5-yl]propanoate
• PubChem CID: 158854367
• Molecular Formula: C32H29F5N2O6
• Molecular Weight: 632.58 g/mol
• Exact Mass: 632.19
• IUPAC Name: methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]-3-(trifluoromethyl)quinolin-5-yl]propanoate
• SMILES: CCOCc1cc(OC)c(-c2ccc(C[C@H](NC(=O)c3c(F)cccc3F)C(=O)OC)c3cc(C(F)(F)F)cnc23)c(OC)c1
• InChI: InChI=1S/C32H29F5N2O6/c1-5-45-16-17-11-25(42-2)27(26(12-17)43-3)20-10-9-18(21-14-19(32(35,36)37)15-38-29(20)21)13-24(31(41)44-4)39-30(40)28-22(33)7-6-8-23(28)34/h6-12,14-15,24H,5,13,16H2,1-4H3,(H,39,40)/t24-/m0/s1
• InChIKey: WNIMQCQNJXDWRD-DEOSSOPVSA-N
• XLogP: 6.27
• TPSA: 95.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.58
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]-3-(trifluoromethyl)quinolin-5-yl]propanoate?

The IUPAC name of methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]-3-(trifluoromethyl)quinolin-5-yl]propanoate (CID 158854367) is methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]-3-(trifluoromethyl)quinolin-5-yl]propanoate.

What is the SMILES notation for methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]-3-(trifluoromethyl)quinolin-5-yl]propanoate?

The canonical SMILES for methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]-3-(trifluoromethyl)quinolin-5-yl]propanoate is CCOCc1cc(OC)c(-c2ccc(C[C@H](NC(=O)c3c(F)cccc3F)C(=O)OC)c3cc(C(F)(F)F)cnc23)c(OC)c1.

What is the InChIKey of methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]-3-(trifluoromethyl)quinolin-5-yl]propanoate?

The InChIKey is WNIMQCQNJXDWRD-DEOSSOPVSA-N. The full InChI is InChI=1S/C32H29F5N2O6/c1-5-45-16-17-11-25(42-2)27(26(12-17)43-3)20-10-9-18(21-14-19(32(35,36)37)15-38-29(20)21)13-24(31(41)44-4)39-30(40)28-22(33)7-6-8-23(28)34/h6-12,14-15,24H,5,13,16H2,1-4H3,(H,39,40)/t24-/m0/s1.

What are the key properties of methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]-3-(trifluoromethyl)quinolin-5-yl]propanoate?

methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]-3-(trifluoromethyl)quinolin-5-yl]propanoate has a molecular weight of 632.58 g/mol, XLogP of 6.27, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]-3-(trifluoromethyl)quinolin-5-yl]propanoate is sourced from PubChem (CID 158854367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).