4-[2-[2-(1-acetylcyclobutyl)ethoxy]-3-fluorophenyl]-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidine-4-carbonitrile;4-[3-fluoro-2-(4-oxopentoxy)phenyl]-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidine-4-carbonitrile;[(2R,3S)-3-[4-[2-(5-hydroxyhex-5-enylsulfonyl)phenyl]piperidine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[3-(trifluoromethyl)-2-pyridinyl]methanone

C117H125F20N11O16S4 — CID 159810487

About 4-[2-[2-(1-acetylcyclobutyl)ethoxy]-3-fluorophenyl]-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidine-4-carbonitrile;4-[3-fluoro-2-(4-oxopentoxy)phenyl]-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidine-4-carbonitrile;[(2R,3S)-3-[4-[2-(5-hydroxyhex-5-enylsulfonyl)phenyl]piperidine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[3-(trifluoromethyl)-2-pyridinyl]methanone

4-[2-[2-(1-acetylcyclobutyl)ethoxy]-3-fluorophenyl]-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidine-4-carbonitrile;4-[3-fluoro-2-(4-oxopentoxy)phenyl]-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidine-4-carbonitrile;[(2R,3S)-3-[4-[2-(5-hydroxyhex-5-enylsulfonyl)phenyl]piperidine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[3-(trifluoromethyl)-2-pyridinyl]methanone (PubChem CID 159810487) has the molecular formula C117H125F20N11O16S4 and a molecular weight of 2449.58 g/mol. Its IUPAC name is 4-[2-[2-(1-acetylcyclobutyl)ethoxy]-3-fluorophenyl]-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidine-4-carbonitrile;4-[3-fluoro-2-(4-oxopentoxy)phenyl]-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidine-4-carbonitrile;[(2R,3S)-3-[4-[2-(5-hydroxyhex-5-enylsulfonyl)phenyl]piperidine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[3-(trifluoromethyl)-2-pyridinyl]methanone.

Molecular Properties

• Compound Name: 4-[2-[2-(1-acetylcyclobutyl)ethoxy]-3-fluorophenyl]-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidine-4-carbonitrile;4-[3-fluoro-2-(4-oxopentoxy)phenyl]-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidine-4-carbonitrile;[(2R,3S)-3-[4-[2-(5-hydroxyhex-5-enylsulfonyl)phenyl]piperidine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[3-(trifluoromethyl)-2-pyridinyl]methanone
• PubChem CID: 159810487
• Molecular Formula: C117H125F20N11O16S4
• Molecular Weight: 2449.58 g/mol
• Exact Mass: 2447.79
• IUPAC Name: 4-[2-[2-(1-acetylcyclobutyl)ethoxy]-3-fluorophenyl]-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidine-4-carbonitrile;4-[3-fluoro-2-(4-oxopentoxy)phenyl]-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidine-4-carbonitrile;[(2R,3S)-3-[4-[2-(5-hydroxyhex-5-enylsulfonyl)phenyl]piperidine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[3-(trifluoromethyl)-2-pyridinyl]methanone
• SMILES: C=C(O)CCCCS(=O)(=O)c1ccccc1C1CCN(C(=O)[C@]2(Oc3csc(C(F)(F)F)c3)CCCN(C(=O)c3ncccc3C(F)(F)F)[C@@H]2CCC)CC1.CCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCC(C#N)(c2cccc(F)c2OCCCC(C)=O)CC1.CCC[C@H]1N(C(=O)c2ncccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCC(C#N)(c2cccc(F)c2OCCC2(C(C)=O)CCC2)CC1
• InChI: InChI=1S/C41H43F7N4O5S.C38H39F7N4O5S.C38H43F6N3O6S2/c1-3-8-31-39(57-27-23-32(58-24-27)41(46,47)48,14-7-19-52(31)35(54)33-28(40(43,44)45)10-5-18-50-33)36(55)51-20-15-38(25-49,16-21-51)29-9-4-11-30(42)34(29)56-22-17-37(26(2)53)12-6-13-37;1-3-7-30-36(54-25-20-31(55-22-25)38(43,44)45,12-6-16-49(30)33(51)26-21-47-15-11-27(26)37(40,41)42)34(52)48-17-13-35(23-46,14-18-48)28-9-4-10-29(39)32(28)53-19-5-8-24(2)50;1-3-10-31-36(53-27-23-32(54-24-27)38(42,43)44,17-9-19-47(31)34(49)33-29(37(39,40)41)13-8-18-45-33)35(50)46-20-15-26(16-21-46)28-12-4-5-14-30(28)55(51,52)22-7-6-11-25(2)48/h4-5,9-11,18,23-24,31H,3,6-8,12-17,19-22H2,1-2H3;4,9-11,15,20-22,30H,3,5-8,12-14,16-19H2,1-2H3;4-5,8,12-14,18,23-24,26,31,48H,2-3,6-7,9-11,15-17,19-22H2,1H3/t31-,39+;30-,36+;31-,36+/m111/s1
• InChIKey: NKYOPKSKAVGCPV-VUEHFHJCSA-N
• XLogP: 26.35
• TPSA: 342.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 24
• Rotatable Bonds: 37
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2449.58
LogP ≤ 5	26.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(1-acetylcyclobutyl)ethoxy]-3-fluorophenyl]-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidine-4-carbonitrile;4-[3-fluoro-2-(4-oxopentoxy)phenyl]-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidine-4-carbonitrile;[(2R,3S)-3-[4-[2-(5-hydroxyhex-5-enylsulfonyl)phenyl]piperidine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[3-(trifluoromethyl)-2-pyridinyl]methanone?

The IUPAC name of 4-[2-[2-(1-acetylcyclobutyl)ethoxy]-3-fluorophenyl]-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidine-4-carbonitrile;4-[3-fluoro-2-(4-oxopentoxy)phenyl]-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidine-4-carbonitrile;[(2R,3S)-3-[4-[2-(5-hydroxyhex-5-enylsulfonyl)phenyl]piperidine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[3-(trifluoromethyl)-2-pyridinyl]methanone (CID 159810487) is 4-[2-[2-(1-acetylcyclobutyl)ethoxy]-3-fluorophenyl]-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidine-4-carbonitrile;4-[3-fluoro-2-(4-oxopentoxy)phenyl]-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidine-4-carbonitrile;[(2R,3S)-3-[4-[2-(5-hydroxyhex-5-enylsulfonyl)phenyl]piperidine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[3-(trifluoromethyl)-2-pyridinyl]methanone.

What is the SMILES notation for 4-[2-[2-(1-acetylcyclobutyl)ethoxy]-3-fluorophenyl]-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidine-4-carbonitrile;4-[3-fluoro-2-(4-oxopentoxy)phenyl]-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidine-4-carbonitrile;[(2R,3S)-3-[4-[2-(5-hydroxyhex-5-enylsulfonyl)phenyl]piperidine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[3-(trifluoromethyl)-2-pyridinyl]methanone?

The canonical SMILES for 4-[2-[2-(1-acetylcyclobutyl)ethoxy]-3-fluorophenyl]-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidine-4-carbonitrile;4-[3-fluoro-2-(4-oxopentoxy)phenyl]-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidine-4-carbonitrile;[(2R,3S)-3-[4-[2-(5-hydroxyhex-5-enylsulfonyl)phenyl]piperidine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[3-(trifluoromethyl)-2-pyridinyl]methanone is C=C(O)CCCCS(=O)(=O)c1ccccc1C1CCN(C(=O)[C@]2(Oc3csc(C(F)(F)F)c3)CCCN(C(=O)c3ncccc3C(F)(F)F)[C@@H]2CCC)CC1.CCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCC(C#N)(c2cccc(F)c2OCCCC(C)=O)CC1.CCC[C@H]1N(C(=O)c2ncccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCC(C#N)(c2cccc(F)c2OCCC2(C(C)=O)CCC2)CC1.

What is the InChIKey of 4-[2-[2-(1-acetylcyclobutyl)ethoxy]-3-fluorophenyl]-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidine-4-carbonitrile;4-[3-fluoro-2-(4-oxopentoxy)phenyl]-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidine-4-carbonitrile;[(2R,3S)-3-[4-[2-(5-hydroxyhex-5-enylsulfonyl)phenyl]piperidine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[3-(trifluoromethyl)-2-pyridinyl]methanone?

The InChIKey is NKYOPKSKAVGCPV-VUEHFHJCSA-N. The full InChI is InChI=1S/C41H43F7N4O5S.C38H39F7N4O5S.C38H43F6N3O6S2/c1-3-8-31-39(57-27-23-32(58-24-27)41(46,47)48,14-7-19-52(31)35(54)33-28(40(43,44)45)10-5-18-50-33)36(55)51-20-15-38(25-49,16-21-51)29-9-4-11-30(42)34(29)56-22-17-37(26(2)53)12-6-13-37;1-3-7-30-36(54-25-20-31(55-22-25)38(43,44)45,12-6-16-49(30)33(51)26-21-47-15-11-27(26)37(40,41)42)34(52)48-17-13-35(23-46,14-18-48)28-9-4-10-29(39)32(28)53-19-5-8-24(2)50;1-3-10-31-36(53-27-23-32(54-24-27)38(42,43)44,17-9-19-47(31)34(49)33-29(37(39,40)41)13-8-18-45-33)35(50)46-20-15-26(16-21-46)28-12-4-5-14-30(28)55(51,52)22-7-6-11-25(2)48/h4-5,9-11,18,23-24,31H,3,6-8,12-17,19-22H2,1-2H3;4,9-11,15,20-22,30H,3,5-8,12-14,16-19H2,1-2H3;4-5,8,12-14,18,23-24,26,31,48H,2-3,6-7,9-11,15-17,19-22H2,1H3/t31-,39+;30-,36+;31-,36+/m111/s1.

What are the key properties of 4-[2-[2-(1-acetylcyclobutyl)ethoxy]-3-fluorophenyl]-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidine-4-carbonitrile;4-[3-fluoro-2-(4-oxopentoxy)phenyl]-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidine-4-carbonitrile;[(2R,3S)-3-[4-[2-(5-hydroxyhex-5-enylsulfonyl)phenyl]piperidine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[3-(trifluoromethyl)-2-pyridinyl]methanone?

4-[2-[2-(1-acetylcyclobutyl)ethoxy]-3-fluorophenyl]-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidine-4-carbonitrile;4-[3-fluoro-2-(4-oxopentoxy)phenyl]-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidine-4-carbonitrile;[(2R,3S)-3-[4-[2-(5-hydroxyhex-5-enylsulfonyl)phenyl]piperidine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[3-(trifluoromethyl)-2-pyridinyl]methanone has a molecular weight of 2449.58 g/mol, XLogP of 26.35, 37 rotatable bonds, 1 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-(1-acetylcyclobutyl)ethoxy]-3-fluorophenyl]-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidine-4-carbonitrile;4-[3-fluoro-2-(4-oxopentoxy)phenyl]-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidine-4-carbonitrile;[(2R,3S)-3-[4-[2-(5-hydroxyhex-5-enylsulfonyl)phenyl]piperidine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[3-(trifluoromethyl)-2-pyridinyl]methanone is sourced from PubChem (CID 159810487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).