3-[4-[(2S)-3-methyl-2-(quinolin-6-ylmethylamino)butan-2-yl]triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)pentan-2-one

C28H29F4N5O2 — CID 42641702

About 3-[4-[(2S)-3-methyl-2-(quinolin-6-ylmethylamino)butan-2-yl]triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)pentan-2-one

3-[4-[(2S)-3-methyl-2-(quinolin-6-ylmethylamino)butan-2-yl]triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)pentan-2-one (PubChem CID 42641702) has the molecular formula C28H29F4N5O2 and a molecular weight of 543.57 g/mol. Its IUPAC name is 3-[4-[(2S)-3-methyl-2-(quinolin-6-ylmethylamino)butan-2-yl]triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)pentan-2-one.

Molecular Properties

• Compound Name: 3-[4-[(2S)-3-methyl-2-(quinolin-6-ylmethylamino)butan-2-yl]triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)pentan-2-one
• PubChem CID: 42641702
• Molecular Formula: C28H29F4N5O2
• Molecular Weight: 543.57 g/mol
• Exact Mass: 543.23
• IUPAC Name: 3-[4-[(2S)-3-methyl-2-(quinolin-6-ylmethylamino)butan-2-yl]triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)pentan-2-one
• SMILES: CCC(C(=O)COc1c(F)c(F)cc(F)c1F)n1cc([C@@](C)(NCc2ccc3ncccc3c2)C(C)C)nn1
• InChI: InChI=1S/C28H29F4N5O2/c1-5-22(23(38)15-39-27-25(31)19(29)12-20(30)26(27)32)37-14-24(35-36-37)28(4,16(2)3)34-13-17-8-9-21-18(11-17)7-6-10-33-21/h6-12,14,16,22,34H,5,13,15H2,1-4H3/t22?,28-/m0/s1
• InChIKey: NEHUYZJMIALMLY-WNWQKLGWSA-N
• XLogP: 5.64
• TPSA: 81.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.57
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2S)-3-methyl-2-(quinolin-6-ylmethylamino)butan-2-yl]triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)pentan-2-one?

The IUPAC name of 3-[4-[(2S)-3-methyl-2-(quinolin-6-ylmethylamino)butan-2-yl]triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)pentan-2-one (CID 42641702) is 3-[4-[(2S)-3-methyl-2-(quinolin-6-ylmethylamino)butan-2-yl]triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)pentan-2-one.

What is the SMILES notation for 3-[4-[(2S)-3-methyl-2-(quinolin-6-ylmethylamino)butan-2-yl]triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)pentan-2-one?

The canonical SMILES for 3-[4-[(2S)-3-methyl-2-(quinolin-6-ylmethylamino)butan-2-yl]triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)pentan-2-one is CCC(C(=O)COc1c(F)c(F)cc(F)c1F)n1cc([C@@](C)(NCc2ccc3ncccc3c2)C(C)C)nn1.

What is the InChIKey of 3-[4-[(2S)-3-methyl-2-(quinolin-6-ylmethylamino)butan-2-yl]triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)pentan-2-one?

The InChIKey is NEHUYZJMIALMLY-WNWQKLGWSA-N. The full InChI is InChI=1S/C28H29F4N5O2/c1-5-22(23(38)15-39-27-25(31)19(29)12-20(30)26(27)32)37-14-24(35-36-37)28(4,16(2)3)34-13-17-8-9-21-18(11-17)7-6-10-33-21/h6-12,14,16,22,34H,5,13,15H2,1-4H3/t22?,28-/m0/s1.

What are the key properties of 3-[4-[(2S)-3-methyl-2-(quinolin-6-ylmethylamino)butan-2-yl]triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)pentan-2-one?

3-[4-[(2S)-3-methyl-2-(quinolin-6-ylmethylamino)butan-2-yl]triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)pentan-2-one has a molecular weight of 543.57 g/mol, XLogP of 5.64, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(2S)-3-methyl-2-(quinolin-6-ylmethylamino)butan-2-yl]triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)pentan-2-one is sourced from PubChem (CID 42641702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).