[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]methanone

C25H21F2N3O2S — CID 77107188

About [(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]methanone

[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]methanone (PubChem CID 77107188) has the molecular formula C25H21F2N3O2S and a molecular weight of 465.53 g/mol. Its IUPAC name is [(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]methanone.

Molecular Properties

• Compound Name: [(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]methanone
• PubChem CID: 77107188
• Molecular Formula: C25H21F2N3O2S
• Molecular Weight: 465.53 g/mol
• Exact Mass: 465.13
• IUPAC Name: [(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]methanone
• SMILES: Cc1nc(-c2cccc(C(=O)N3CCC(F)(F)[C@@H](Oc4ccc5ccccc5n4)C3)c2)cs1
• InChI: InChI=1S/C25H21F2N3O2S/c1-16-28-21(15-33-16)18-6-4-7-19(13-18)24(31)30-12-11-25(26,27)22(14-30)32-23-10-9-17-5-2-3-8-20(17)29-23/h2-10,13,15,22H,11-12,14H2,1H3/t22-/m0/s1
• InChIKey: KGSSZBJBXODGPC-QFIPXVFZSA-N
• XLogP: 5.60
• TPSA: 55.32 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.53
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]methanone?

The IUPAC name of [(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]methanone (CID 77107188) is [(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]methanone.

What is the SMILES notation for [(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]methanone?

The canonical SMILES for [(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]methanone is Cc1nc(-c2cccc(C(=O)N3CCC(F)(F)[C@@H](Oc4ccc5ccccc5n4)C3)c2)cs1.

What is the InChIKey of [(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]methanone?

The InChIKey is KGSSZBJBXODGPC-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H21F2N3O2S/c1-16-28-21(15-33-16)18-6-4-7-19(13-18)24(31)30-12-11-25(26,27)22(14-30)32-23-10-9-17-5-2-3-8-20(17)29-23/h2-10,13,15,22H,11-12,14H2,1H3/t22-/m0/s1.

What are the key properties of [(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]methanone?

[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]methanone has a molecular weight of 465.53 g/mol, XLogP of 5.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]methanone is sourced from PubChem (CID 77107188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).