3-[4-[(1S)-1-cyclohexyl-1-(quinolin-6-ylmethylamino)ethyl]triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one

C33H37F4N5O2 — CID 42641820

About 3-[4-[(1S)-1-cyclohexyl-1-(quinolin-6-ylmethylamino)ethyl]triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one

3-[4-[(1S)-1-cyclohexyl-1-(quinolin-6-ylmethylamino)ethyl]triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one (PubChem CID 42641820) has the molecular formula C33H37F4N5O2 and a molecular weight of 611.68 g/mol. Its IUPAC name is 3-[4-[(1S)-1-cyclohexyl-1-(quinolin-6-ylmethylamino)ethyl]triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one.

Molecular Properties

• Compound Name: 3-[4-[(1S)-1-cyclohexyl-1-(quinolin-6-ylmethylamino)ethyl]triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one
• PubChem CID: 42641820
• Molecular Formula: C33H37F4N5O2
• Molecular Weight: 611.68 g/mol
• Exact Mass: 611.29
• IUPAC Name: 3-[4-[(1S)-1-cyclohexyl-1-(quinolin-6-ylmethylamino)ethyl]triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one
• SMILES: CCCCC(C(=O)COc1c(F)c(F)cc(F)c1F)n1cc([C@@](C)(NCc2ccc3ncccc3c2)C2CCCCC2)nn1
• InChI: InChI=1S/C33H37F4N5O2/c1-3-4-12-27(28(43)20-44-32-30(36)24(34)17-25(35)31(32)37)42-19-29(40-41-42)33(2,23-10-6-5-7-11-23)39-18-21-13-14-26-22(16-21)9-8-15-38-26/h8-9,13-17,19,23,27,39H,3-7,10-12,18,20H2,1-2H3/t27?,33-/m0/s1
• InChIKey: ICQNEYDWZJCYMM-UWPPNVRMSA-N
• XLogP: 7.35
• TPSA: 81.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.68
LogP ≤ 5	7.35
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-[(1S)-1-cyclohexyl-1-(quinolin-6-ylmethylamino)ethyl]triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one?

The IUPAC name of 3-[4-[(1S)-1-cyclohexyl-1-(quinolin-6-ylmethylamino)ethyl]triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one (CID 42641820) is 3-[4-[(1S)-1-cyclohexyl-1-(quinolin-6-ylmethylamino)ethyl]triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one.

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

The canonical SMILES for 3-[4-[(1S)-1-cyclohexyl-1-(quinolin-6-ylmethylamino)ethyl]triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one is CCCCC(C(=O)COc1c(F)c(F)cc(F)c1F)n1cc([C@@](C)(NCc2ccc3ncccc3c2)C2CCCCC2)nn1.

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

The InChIKey is ICQNEYDWZJCYMM-UWPPNVRMSA-N. The full InChI is InChI=1S/C33H37F4N5O2/c1-3-4-12-27(28(43)20-44-32-30(36)24(34)17-25(35)31(32)37)42-19-29(40-41-42)33(2,23-10-6-5-7-11-23)39-18-21-13-14-26-22(16-21)9-8-15-38-26/h8-9,13-17,19,23,27,39H,3-7,10-12,18,20H2,1-2H3/t27?,33-/m0/s1.

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

3-[4-[(1S)-1-cyclohexyl-1-(quinolin-6-ylmethylamino)ethyl]triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one has a molecular weight of 611.68 g/mol, XLogP of 7.35, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(1S)-1-cyclohexyl-1-(quinolin-6-ylmethylamino)ethyl]triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one is sourced from PubChem (CID 42641820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).