2-[(3S)-3-fluoropiperidin-4-yl]-1-[6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-3-pyridinyl]ethanone;2-[(3S)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1-[6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-3-pyridinyl]ethanone;methane

C61H69F5N6O9 — CID 162161813

About 2-[(3S)-3-fluoropiperidin-4-yl]-1-[6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-3-pyridinyl]ethanone;2-[(3S)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1-[6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-3-pyridinyl]ethanone;methane

2-[(3S)-3-fluoropiperidin-4-yl]-1-[6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-3-pyridinyl]ethanone;2-[(3S)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1-[6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-3-pyridinyl]ethanone;methane (PubChem CID 162161813) has the molecular formula C61H69F5N6O9 and a molecular weight of 1125.25 g/mol. Its IUPAC name is 2-[(3S)-3-fluoropiperidin-4-yl]-1-[6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-3-pyridinyl]ethanone;2-[(3S)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1-[6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-3-pyridinyl]ethanone;methane.

Molecular Properties

• Compound Name: 2-[(3S)-3-fluoropiperidin-4-yl]-1-[6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-3-pyridinyl]ethanone;2-[(3S)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1-[6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-3-pyridinyl]ethanone;methane
• PubChem CID: 162161813
• Molecular Formula: C61H69F5N6O9
• Molecular Weight: 1125.25 g/mol
• Exact Mass: 1124.50
• IUPAC Name: 2-[(3S)-3-fluoropiperidin-4-yl]-1-[6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-3-pyridinyl]ethanone;2-[(3S)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1-[6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-3-pyridinyl]ethanone;methane
• SMILES: C.COc1ccc(C(=O)C2CCN(C(=O)c3ccc(C(=O)CC4CCN(Cc5ccc(OC(F)(F)F)cc5)C[C@H]4F)cn3)CC2)cc1.COc1ccc(C(=O)C2CCN(C(=O)c3ccc(C(=O)CC4CCNC[C@H]4F)cn3)CC2)cc1
• InChI: InChI=1S/C34H35F4N3O5.C26H30FN3O4.CH4/c1-45-27-9-4-23(5-10-27)32(43)24-13-16-41(17-14-24)33(44)30-11-6-26(19-39-30)31(42)18-25-12-15-40(21-29(25)35)20-22-2-7-28(8-3-22)46-34(36,37)38;1-34-21-5-2-17(3-6-21)25(32)18-9-12-30(13-10-18)26(33)23-7-4-20(15-29-23)24(31)14-19-8-11-28-16-22(19)27;/h2-11,19,24-25,29H,12-18,20-21H2,1H3;2-7,15,18-19,22,28H,8-14,16H2,1H3;1H4/t25?,29-;19?,22-;/m11./s1
• InChIKey: ZMOVRPDNFYUEHE-ARGNEMIGSA-N
• XLogP: 10.14
• TPSA: 177.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1125.25
LogP ≤ 5	10.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

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

The IUPAC name of 2-[(3S)-3-fluoropiperidin-4-yl]-1-[6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-3-pyridinyl]ethanone;2-[(3S)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1-[6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-3-pyridinyl]ethanone;methane (CID 162161813) is 2-[(3S)-3-fluoropiperidin-4-yl]-1-[6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-3-pyridinyl]ethanone;2-[(3S)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1-[6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-3-pyridinyl]ethanone;methane.

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

The canonical SMILES for 2-[(3S)-3-fluoropiperidin-4-yl]-1-[6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-3-pyridinyl]ethanone;2-[(3S)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1-[6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-3-pyridinyl]ethanone;methane is C.COc1ccc(C(=O)C2CCN(C(=O)c3ccc(C(=O)CC4CCN(Cc5ccc(OC(F)(F)F)cc5)C[C@H]4F)cn3)CC2)cc1.COc1ccc(C(=O)C2CCN(C(=O)c3ccc(C(=O)CC4CCNC[C@H]4F)cn3)CC2)cc1.

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

The InChIKey is ZMOVRPDNFYUEHE-ARGNEMIGSA-N. The full InChI is InChI=1S/C34H35F4N3O5.C26H30FN3O4.CH4/c1-45-27-9-4-23(5-10-27)32(43)24-13-16-41(17-14-24)33(44)30-11-6-26(19-39-30)31(42)18-25-12-15-40(21-29(25)35)20-22-2-7-28(8-3-22)46-34(36,37)38;1-34-21-5-2-17(3-6-21)25(32)18-9-12-30(13-10-18)26(33)23-7-4-20(15-29-23)24(31)14-19-8-11-28-16-22(19)27;/h2-11,19,24-25,29H,12-18,20-21H2,1H3;2-7,15,18-19,22,28H,8-14,16H2,1H3;1H4/t25?,29-;19?,22-;/m11./s1.

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

2-[(3S)-3-fluoropiperidin-4-yl]-1-[6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-3-pyridinyl]ethanone;2-[(3S)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1-[6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-3-pyridinyl]ethanone;methane has a molecular weight of 1125.25 g/mol, XLogP of 10.14, 17 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-3-fluoropiperidin-4-yl]-1-[6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-3-pyridinyl]ethanone;2-[(3S)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1-[6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-3-pyridinyl]ethanone;methane is sourced from PubChem (CID 162161813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).