About (4S)-5-[(6-bromo-3-methyl-2-piperidin-1-ylquinoline-4-carbonyl)amino]-4-[2-(trifluoromethoxy)phenyl]pentanoic acid
(4S)-5-[(6-bromo-3-methyl-2-piperidin-1-ylquinoline-4-carbonyl)amino]-4-[2-(trifluoromethoxy)phenyl]pentanoic acid (PubChem CID 162677928) has the molecular formula C28H29BrF3N3O4
and a molecular weight of 608.46 g/mol. Its IUPAC name is (4S)-5-[(6-bromo-3-methyl-2-piperidin-1-ylquinoline-4-carbonyl)amino]-4-[2-(trifluoromethoxy)phenyl]pentanoic acid.
Molecular Properties
| Compound Name | (4S)-5-[(6-bromo-3-methyl-2-piperidin-1-ylquinoline-4-carbonyl)amino]-4-[2-(trifluoromethoxy)phenyl]pentanoic acid |
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| PubChem CID | 162677928 |
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| Molecular Formula | C28H29BrF3N3O4 |
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| Molecular Weight | 608.46 g/mol |
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| Exact Mass | 607.13 |
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| IUPAC Name | (4S)-5-[(6-bromo-3-methyl-2-piperidin-1-ylquinoline-4-carbonyl)amino]-4-[2-(trifluoromethoxy)phenyl]pentanoic acid |
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| SMILES | Cc1c(N2CCCCC2)nc2ccc(Br)cc2c1C(=O)NC[C@@H](CCC(=O)O)c1ccccc1OC(F)(F)F |
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| InChI | InChI=1S/C28H29BrF3N3O4/c1-17-25(21-15-19(29)10-11-22(21)34-26(17)35-13-5-2-6-14-35)27(38)33-16-18(9-12-24(36)37)20-7-3-4-8-23(20)39-28(30,31)32/h3-4,7-8,10-11,15,18H,2,5-6,9,12-14,16H2,1H3,(H,33,38)(H,36,37)/t18-/m1/s1 |
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| InChIKey | MBPPOOLDVKNFIS-GOSISDBHSA-N |
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| XLogP | 6.57 |
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| TPSA | 91.76 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 608.46 |
| LogP ≤ 5 | 6.57 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of (4S)-5-[(6-bromo-3-methyl-2-piperidin-1-ylquinoline-4-carbonyl)amino]-4-[2-(trifluoromethoxy)phenyl]pentanoic acid?
The IUPAC name of (4S)-5-[(6-bromo-3-methyl-2-piperidin-1-ylquinoline-4-carbonyl)amino]-4-[2-(trifluoromethoxy)phenyl]pentanoic acid (CID 162677928) is (4S)-5-[(6-bromo-3-methyl-2-piperidin-1-ylquinoline-4-carbonyl)amino]-4-[2-(trifluoromethoxy)phenyl]pentanoic acid.
What is the SMILES notation for (4S)-5-[(6-bromo-3-methyl-2-piperidin-1-ylquinoline-4-carbonyl)amino]-4-[2-(trifluoromethoxy)phenyl]pentanoic acid?
The canonical SMILES for (4S)-5-[(6-bromo-3-methyl-2-piperidin-1-ylquinoline-4-carbonyl)amino]-4-[2-(trifluoromethoxy)phenyl]pentanoic acid is Cc1c(N2CCCCC2)nc2ccc(Br)cc2c1C(=O)NC[C@@H](CCC(=O)O)c1ccccc1OC(F)(F)F.
What is the InChIKey of (4S)-5-[(6-bromo-3-methyl-2-piperidin-1-ylquinoline-4-carbonyl)amino]-4-[2-(trifluoromethoxy)phenyl]pentanoic acid?
The InChIKey is MBPPOOLDVKNFIS-GOSISDBHSA-N. The full InChI is InChI=1S/C28H29BrF3N3O4/c1-17-25(21-15-19(29)10-11-22(21)34-26(17)35-13-5-2-6-14-35)27(38)33-16-18(9-12-24(36)37)20-7-3-4-8-23(20)39-28(30,31)32/h3-4,7-8,10-11,15,18H,2,5-6,9,12-14,16H2,1H3,(H,33,38)(H,36,37)/t18-/m1/s1.
What are the key properties of (4S)-5-[(6-bromo-3-methyl-2-piperidin-1-ylquinoline-4-carbonyl)amino]-4-[2-(trifluoromethoxy)phenyl]pentanoic acid?
(4S)-5-[(6-bromo-3-methyl-2-piperidin-1-ylquinoline-4-carbonyl)amino]-4-[2-(trifluoromethoxy)phenyl]pentanoic acid has a molecular weight of 608.46 g/mol, XLogP of 6.57, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-[(6-bromo-3-methyl-2-piperidin-1-ylquinoline-4-carbonyl)amino]-4-[2-(trifluoromethoxy)phenyl]pentanoic acid is sourced from PubChem (CID 162677928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).