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

C32H35F4N5O2 — CID 42641819

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

3-[4-[(1S)-1-cyclopentyl-1-(quinolin-6-ylmethylamino)ethyl]triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one (PubChem CID 42641819) has the molecular formula C32H35F4N5O2 and a molecular weight of 597.66 g/mol. Its IUPAC name is 3-[4-[(1S)-1-cyclopentyl-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-cyclopentyl-1-(quinolin-6-ylmethylamino)ethyl]triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one
• PubChem CID: 42641819
• Molecular Formula: C32H35F4N5O2
• Molecular Weight: 597.66 g/mol
• Exact Mass: 597.27
• IUPAC Name: 3-[4-[(1S)-1-cyclopentyl-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)C2CCCC2)nn1
• InChI: InChI=1S/C32H35F4N5O2/c1-3-4-11-26(27(42)19-43-31-29(35)23(33)16-24(34)30(31)36)41-18-28(39-40-41)32(2,22-9-5-6-10-22)38-17-20-12-13-25-21(15-20)8-7-14-37-25/h7-8,12-16,18,22,26,38H,3-6,9-11,17,19H2,1-2H3/t26?,32-/m0/s1
• InChIKey: XBQOGPRXCCTYMI-AKWYTYQQSA-N
• XLogP: 6.96
• TPSA: 81.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.66
LogP ≤ 5	6.96
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-cyclopentyl-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-cyclopentyl-1-(quinolin-6-ylmethylamino)ethyl]triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one (CID 42641819) is 3-[4-[(1S)-1-cyclopentyl-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-cyclopentyl-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-cyclopentyl-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)C2CCCC2)nn1.

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

The InChIKey is XBQOGPRXCCTYMI-AKWYTYQQSA-N. The full InChI is InChI=1S/C32H35F4N5O2/c1-3-4-11-26(27(42)19-43-31-29(35)23(33)16-24(34)30(31)36)41-18-28(39-40-41)32(2,22-9-5-6-10-22)38-17-20-12-13-25-21(15-20)8-7-14-37-25/h7-8,12-16,18,22,26,38H,3-6,9-11,17,19H2,1-2H3/t26?,32-/m0/s1.

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

3-[4-[(1S)-1-cyclopentyl-1-(quinolin-6-ylmethylamino)ethyl]triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one has a molecular weight of 597.66 g/mol, XLogP of 6.96, 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-cyclopentyl-1-(quinolin-6-ylmethylamino)ethyl]triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one is sourced from PubChem (CID 42641819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).