(4R)-5-[[6-bromo-2-(3,3-difluoropiperidin-1-yl)-3-methylquinoline-4-carbonyl]amino]-4-[2-fluoro-6-(trifluoromethyl)phenyl]pentanoic acid

C28H26BrF6N3O3 — CID 162677947

About (4R)-5-[[6-bromo-2-(3,3-difluoropiperidin-1-yl)-3-methylquinoline-4-carbonyl]amino]-4-[2-fluoro-6-(trifluoromethyl)phenyl]pentanoic acid

(4R)-5-[[6-bromo-2-(3,3-difluoropiperidin-1-yl)-3-methylquinoline-4-carbonyl]amino]-4-[2-fluoro-6-(trifluoromethyl)phenyl]pentanoic acid (PubChem CID 162677947) has the molecular formula C28H26BrF6N3O3 and a molecular weight of 646.43 g/mol. Its IUPAC name is (4R)-5-[[6-bromo-2-(3,3-difluoropiperidin-1-yl)-3-methylquinoline-4-carbonyl]amino]-4-[2-fluoro-6-(trifluoromethyl)phenyl]pentanoic acid.

Molecular Properties

• Compound Name: (4R)-5-[[6-bromo-2-(3,3-difluoropiperidin-1-yl)-3-methylquinoline-4-carbonyl]amino]-4-[2-fluoro-6-(trifluoromethyl)phenyl]pentanoic acid
• PubChem CID: 162677947
• Molecular Formula: C28H26BrF6N3O3
• Molecular Weight: 646.43 g/mol
• Exact Mass: 645.11
• IUPAC Name: (4R)-5-[[6-bromo-2-(3,3-difluoropiperidin-1-yl)-3-methylquinoline-4-carbonyl]amino]-4-[2-fluoro-6-(trifluoromethyl)phenyl]pentanoic acid
• SMILES: Cc1c(N2CCCC(F)(F)C2)nc2ccc(Br)cc2c1C(=O)NC[C@H](CCC(=O)O)c1c(F)cccc1C(F)(F)F
• InChI: InChI=1S/C28H26BrF6N3O3/c1-15-23(18-12-17(29)7-8-21(18)37-25(15)38-11-3-10-27(31,32)14-38)26(41)36-13-16(6-9-22(39)40)24-19(28(33,34)35)4-2-5-20(24)30/h2,4-5,7-8,12,16H,3,6,9-11,13-14H2,1H3,(H,36,41)(H,39,40)/t16-/m0/s1
• InChIKey: FKKJLJTURVQLDM-INIZCTEOSA-N
• XLogP: 7.08
• TPSA: 82.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.43
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (4R)-5-[[6-bromo-2-(3,3-difluoropiperidin-1-yl)-3-methylquinoline-4-carbonyl]amino]-4-[2-fluoro-6-(trifluoromethyl)phenyl]pentanoic acid?

The IUPAC name of (4R)-5-[[6-bromo-2-(3,3-difluoropiperidin-1-yl)-3-methylquinoline-4-carbonyl]amino]-4-[2-fluoro-6-(trifluoromethyl)phenyl]pentanoic acid (CID 162677947) is (4R)-5-[[6-bromo-2-(3,3-difluoropiperidin-1-yl)-3-methylquinoline-4-carbonyl]amino]-4-[2-fluoro-6-(trifluoromethyl)phenyl]pentanoic acid.

What is the SMILES notation for (4R)-5-[[6-bromo-2-(3,3-difluoropiperidin-1-yl)-3-methylquinoline-4-carbonyl]amino]-4-[2-fluoro-6-(trifluoromethyl)phenyl]pentanoic acid?

The canonical SMILES for (4R)-5-[[6-bromo-2-(3,3-difluoropiperidin-1-yl)-3-methylquinoline-4-carbonyl]amino]-4-[2-fluoro-6-(trifluoromethyl)phenyl]pentanoic acid is Cc1c(N2CCCC(F)(F)C2)nc2ccc(Br)cc2c1C(=O)NC[C@H](CCC(=O)O)c1c(F)cccc1C(F)(F)F.

What is the InChIKey of (4R)-5-[[6-bromo-2-(3,3-difluoropiperidin-1-yl)-3-methylquinoline-4-carbonyl]amino]-4-[2-fluoro-6-(trifluoromethyl)phenyl]pentanoic acid?

The InChIKey is FKKJLJTURVQLDM-INIZCTEOSA-N. The full InChI is InChI=1S/C28H26BrF6N3O3/c1-15-23(18-12-17(29)7-8-21(18)37-25(15)38-11-3-10-27(31,32)14-38)26(41)36-13-16(6-9-22(39)40)24-19(28(33,34)35)4-2-5-20(24)30/h2,4-5,7-8,12,16H,3,6,9-11,13-14H2,1H3,(H,36,41)(H,39,40)/t16-/m0/s1.

What are the key properties of (4R)-5-[[6-bromo-2-(3,3-difluoropiperidin-1-yl)-3-methylquinoline-4-carbonyl]amino]-4-[2-fluoro-6-(trifluoromethyl)phenyl]pentanoic acid?

(4R)-5-[[6-bromo-2-(3,3-difluoropiperidin-1-yl)-3-methylquinoline-4-carbonyl]amino]-4-[2-fluoro-6-(trifluoromethyl)phenyl]pentanoic acid has a molecular weight of 646.43 g/mol, XLogP of 7.08, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-5-[[6-bromo-2-(3,3-difluoropiperidin-1-yl)-3-methylquinoline-4-carbonyl]amino]-4-[2-fluoro-6-(trifluoromethyl)phenyl]pentanoic acid is sourced from PubChem (CID 162677947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).