2-[(3S)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1-[6-[4-(4-morpholin-4-ylbenzoyl)piperidine-1-carbonyl]-3-pyridinyl]ethanone

C37H40F4N4O5 — CID 149102345

About 2-[(3S)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1-[6-[4-(4-morpholin-4-ylbenzoyl)piperidine-1-carbonyl]-3-pyridinyl]ethanone

2-[(3S)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1-[6-[4-(4-morpholin-4-ylbenzoyl)piperidine-1-carbonyl]-3-pyridinyl]ethanone (PubChem CID 149102345) has the molecular formula C37H40F4N4O5 and a molecular weight of 696.74 g/mol. Its IUPAC name is 2-[(3S)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1-[6-[4-(4-morpholin-4-ylbenzoyl)piperidine-1-carbonyl]-3-pyridinyl]ethanone.

Molecular Properties

• Compound Name: 2-[(3S)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1-[6-[4-(4-morpholin-4-ylbenzoyl)piperidine-1-carbonyl]-3-pyridinyl]ethanone
• PubChem CID: 149102345
• Molecular Formula: C37H40F4N4O5
• Molecular Weight: 696.74 g/mol
• Exact Mass: 696.29
• IUPAC Name: 2-[(3S)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1-[6-[4-(4-morpholin-4-ylbenzoyl)piperidine-1-carbonyl]-3-pyridinyl]ethanone
• SMILES: O=C(CC1CCN(Cc2ccc(OC(F)(F)F)cc2)C[C@H]1F)c1ccc(C(=O)N2CCC(C(=O)c3ccc(N4CCOCC4)cc3)CC2)nc1
• InChI: InChI=1S/C37H40F4N4O5/c38-32-24-43(23-25-1-8-31(9-2-25)50-37(39,40)41)14-11-28(32)21-34(46)29-5-10-33(42-22-29)36(48)45-15-12-27(13-16-45)35(47)26-3-6-30(7-4-26)44-17-19-49-20-18-44/h1-10,22,27-28,32H,11-21,23-24H2/t28?,32-/m1/s1
• InChIKey: QUWOGZUBWHZAPJ-VCHQGTEKSA-N
• XLogP: 5.98
• TPSA: 92.28 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.74
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1-[6-[4-(4-morpholin-4-ylbenzoyl)piperidine-1-carbonyl]-3-pyridinyl]ethanone?

The IUPAC name of 2-[(3S)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1-[6-[4-(4-morpholin-4-ylbenzoyl)piperidine-1-carbonyl]-3-pyridinyl]ethanone (CID 149102345) is 2-[(3S)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1-[6-[4-(4-morpholin-4-ylbenzoyl)piperidine-1-carbonyl]-3-pyridinyl]ethanone.

What is the SMILES notation for 2-[(3S)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1-[6-[4-(4-morpholin-4-ylbenzoyl)piperidine-1-carbonyl]-3-pyridinyl]ethanone?

The canonical SMILES for 2-[(3S)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1-[6-[4-(4-morpholin-4-ylbenzoyl)piperidine-1-carbonyl]-3-pyridinyl]ethanone is O=C(CC1CCN(Cc2ccc(OC(F)(F)F)cc2)C[C@H]1F)c1ccc(C(=O)N2CCC(C(=O)c3ccc(N4CCOCC4)cc3)CC2)nc1.

What is the InChIKey of 2-[(3S)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1-[6-[4-(4-morpholin-4-ylbenzoyl)piperidine-1-carbonyl]-3-pyridinyl]ethanone?

The InChIKey is QUWOGZUBWHZAPJ-VCHQGTEKSA-N. The full InChI is InChI=1S/C37H40F4N4O5/c38-32-24-43(23-25-1-8-31(9-2-25)50-37(39,40)41)14-11-28(32)21-34(46)29-5-10-33(42-22-29)36(48)45-15-12-27(13-16-45)35(47)26-3-6-30(7-4-26)44-17-19-49-20-18-44/h1-10,22,27-28,32H,11-21,23-24H2/t28?,32-/m1/s1.

What are the key properties of 2-[(3S)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1-[6-[4-(4-morpholin-4-ylbenzoyl)piperidine-1-carbonyl]-3-pyridinyl]ethanone?

2-[(3S)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1-[6-[4-(4-morpholin-4-ylbenzoyl)piperidine-1-carbonyl]-3-pyridinyl]ethanone has a molecular weight of 696.74 g/mol, XLogP of 5.98, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1-[6-[4-(4-morpholin-4-ylbenzoyl)piperidine-1-carbonyl]-3-pyridinyl]ethanone is sourced from PubChem (CID 149102345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).