4-tert-butyl-1-[(2-fluorophenyl)methyl]-4-(isocyanomethyl)piperidine;2-[4-tert-butyl-1-[(2-fluoro-6-phenyl-3-pyridinyl)methyl]piperidin-4-yl]acetonitrile;2-[4-tert-butyl-1-[[3-fluoro-4-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenyl]methyl]piperidin-4-yl]acetonitrile;2-[4-tert-butyl-1-[(3-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]acetonitrile;2-[4-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]phenyl]pyridine;1'-tert-butyl-1'-(isocyanomethyl)spiro[1,3-benzodioxole-2,4'-cyclohexane];2-[1-[[4-(4-ethylphenyl)-3-hydroxyphenyl]methyl]-4-propan-2-ylpiperidin-4-yl]acetonitrile;2-(7-propan-2-yl-2-oxaspiro[3.5]nonan-7-yl)acetonitrile

C167H216F6N18O5 — CID 161274811

About 4-tert-butyl-1-[(2-fluorophenyl)methyl]-4-(isocyanomethyl)piperidine;2-[4-tert-butyl-1-[(2-fluoro-6-phenyl-3-pyridinyl)methyl]piperidin-4-yl]acetonitrile;2-[4-tert-butyl-1-[[3-fluoro-4-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenyl]methyl]piperidin-4-yl]acetonitrile;2-[4-tert-butyl-1-[(3-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]acetonitrile;2-[4-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]phenyl]pyridine;1'-tert-butyl-1'-(isocyanomethyl)spiro[1,3-benzodioxole-2,4'-cyclohexane];2-[1-[[4-(4-ethylphenyl)-3-hydroxyphenyl]methyl]-4-propan-2-ylpiperidin-4-yl]acetonitrile;2-(7-propan-2-yl-2-oxaspiro[3.5]nonan-7-yl)acetonitrile

4-tert-butyl-1-[(2-fluorophenyl)methyl]-4-(isocyanomethyl)piperidine;2-[4-tert-butyl-1-[(2-fluoro-6-phenyl-3-pyridinyl)methyl]piperidin-4-yl]acetonitrile;2-[4-tert-butyl-1-[[3-fluoro-4-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenyl]methyl]piperidin-4-yl]acetonitrile;2-[4-tert-butyl-1-[(3-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]acetonitrile;2-[4-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]phenyl]pyridine;1'-tert-butyl-1'-(isocyanomethyl)spiro[1,3-benzodioxole-2,4'-cyclohexane];2-[1-[[4-(4-ethylphenyl)-3-hydroxyphenyl]methyl]-4-propan-2-ylpiperidin-4-yl]acetonitrile;2-(7-propan-2-yl-2-oxaspiro[3.5]nonan-7-yl)acetonitrile (PubChem CID 161274811) has the molecular formula C167H216F6N18O5 and a molecular weight of 2669.67 g/mol. Its IUPAC name is 4-tert-butyl-1-[(2-fluorophenyl)methyl]-4-(isocyanomethyl)piperidine;2-[4-tert-butyl-1-[(2-fluoro-6-phenyl-3-pyridinyl)methyl]piperidin-4-yl]acetonitrile;2-[4-tert-butyl-1-[[3-fluoro-4-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenyl]methyl]piperidin-4-yl]acetonitrile;2-[4-tert-butyl-1-[(3-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]acetonitrile;2-[4-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]phenyl]pyridine;1'-tert-butyl-1'-(isocyanomethyl)spiro[1,3-benzodioxole-2,4'-cyclohexane];2-[1-[[4-(4-ethylphenyl)-3-hydroxyphenyl]methyl]-4-propan-2-ylpiperidin-4-yl]acetonitrile;2-(7-propan-2-yl-2-oxaspiro[3.5]nonan-7-yl)acetonitrile.

Molecular Properties

• Compound Name: 4-tert-butyl-1-[(2-fluorophenyl)methyl]-4-(isocyanomethyl)piperidine;2-[4-tert-butyl-1-[(2-fluoro-6-phenyl-3-pyridinyl)methyl]piperidin-4-yl]acetonitrile;2-[4-tert-butyl-1-[[3-fluoro-4-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenyl]methyl]piperidin-4-yl]acetonitrile;2-[4-tert-butyl-1-[(3-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]acetonitrile;2-[4-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]phenyl]pyridine;1'-tert-butyl-1'-(isocyanomethyl)spiro[1,3-benzodioxole-2,4'-cyclohexane];2-[1-[[4-(4-ethylphenyl)-3-hydroxyphenyl]methyl]-4-propan-2-ylpiperidin-4-yl]acetonitrile;2-(7-propan-2-yl-2-oxaspiro[3.5]nonan-7-yl)acetonitrile
• PubChem CID: 161274811
• Molecular Formula: C167H216F6N18O5
• Molecular Weight: 2669.67 g/mol
• Exact Mass: 2667.71
• IUPAC Name: 4-tert-butyl-1-[(2-fluorophenyl)methyl]-4-(isocyanomethyl)piperidine;2-[4-tert-butyl-1-[(2-fluoro-6-phenyl-3-pyridinyl)methyl]piperidin-4-yl]acetonitrile;2-[4-tert-butyl-1-[[3-fluoro-4-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenyl]methyl]piperidin-4-yl]acetonitrile;2-[4-tert-butyl-1-[(3-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]acetonitrile;2-[4-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]phenyl]pyridine;1'-tert-butyl-1'-(isocyanomethyl)spiro[1,3-benzodioxole-2,4'-cyclohexane];2-[1-[[4-(4-ethylphenyl)-3-hydroxyphenyl]methyl]-4-propan-2-ylpiperidin-4-yl]acetonitrile;2-(7-propan-2-yl-2-oxaspiro[3.5]nonan-7-yl)acetonitrile
• SMILES: CC(C)(C)C1(CC#N)CCN(Cc2ccc(-c3ccccc3)c(O)c2)CC1.CC(C)(C)C1(CC#N)CCN(Cc2ccc(-c3ccccc3)nc2F)CC1.CC(C)(C)C1(CC#N)CCN(Cc2ccc(-c3ccn(CC(F)(F)F)n3)c(F)c2)CC1.CC(C)C1(CC#N)CCC2(CC1)COC2.CCc1ccc(-c2ccc(CN3CCC(CC#N)(C(C)C)CC3)cc2O)cc1.[C-]#[N+]CC1(C(C)(C)C)CCC2(CC1)Oc1ccccc1O2.[C-]#[N+]CC1(C(C)(C)C)CCN(Cc2ccc(-c3ccccn3)cc2)CC1.[C-]#[N+]CC1(C(C)(C)C)CCN(Cc2ccccc2F)CC1
• InChI: InChI=1S/C25H32N2O.C24H30N2O.C23H28F4N4.C23H28FN3.C23H29N3.C18H25FN2.C18H23NO2.C13H21NO/c1-4-20-5-8-22(9-6-20)23-10-7-21(17-24(23)28)18-27-15-12-25(11-14-26,13-16-27)19(2)3;1-23(2,3)24(11-14-25)12-15-26(16-13-24)18-19-9-10-21(22(27)17-19)20-7-5-4-6-8-20;1-21(2,3)22(7-10-28)8-12-30(13-9-22)15-17-4-5-18(19(24)14-17)20-6-11-31(29-20)16-23(25,26)27;1-22(2,3)23(11-14-25)12-15-27(16-13-23)17-19-9-10-20(26-21(19)24)18-7-5-4-6-8-18;1-22(2,3)23(18-24-4)12-15-26(16-13-23)17-19-8-10-20(11-9-19)21-7-5-6-14-25-21;1-17(2,3)18(14-20-4)9-11-21(12-10-18)13-15-7-5-6-8-16(15)19;1-16(2,3)17(13-19-4)9-11-18(12-10-17)20-14-7-5-6-8-15(14)21-18;1-11(2)13(7-8-14)5-3-12(4-6-13)9-15-10-12/h5-10,17,19,28H,4,11-13,15-16,18H2,1-3H3;4-10,17,27H,11-13,15-16,18H2,1-3H3;4-6,11,14H,7-9,12-13,15-16H2,1-3H3;4-10H,11-13,15-17H2,1-3H3;5-11,14H,12-13,15-18H2,1-3H3;5-8H,9-14H2,1-3H3;5-8H,9-13H2,1-3H3;11H,3-7,9-10H2,1-2H3
• InChIKey: VEHHPJVPDTVWNJ-UHFFFAOYSA-N
• XLogP: 40.08
• TPSA: 263.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 29
• Heavy Atoms: 196
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2669.67
LogP ≤ 5	40.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-[(2-fluorophenyl)methyl]-4-(isocyanomethyl)piperidine;2-[4-tert-butyl-1-[(2-fluoro-6-phenyl-3-pyridinyl)methyl]piperidin-4-yl]acetonitrile;2-[4-tert-butyl-1-[[3-fluoro-4-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenyl]methyl]piperidin-4-yl]acetonitrile;2-[4-tert-butyl-1-[(3-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]acetonitrile;2-[4-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]phenyl]pyridine;1'-tert-butyl-1'-(isocyanomethyl)spiro[1,3-benzodioxole-2,4'-cyclohexane];2-[1-[[4-(4-ethylphenyl)-3-hydroxyphenyl]methyl]-4-propan-2-ylpiperidin-4-yl]acetonitrile;2-(7-propan-2-yl-2-oxaspiro[3.5]nonan-7-yl)acetonitrile?

The IUPAC name of 4-tert-butyl-1-[(2-fluorophenyl)methyl]-4-(isocyanomethyl)piperidine;2-[4-tert-butyl-1-[(2-fluoro-6-phenyl-3-pyridinyl)methyl]piperidin-4-yl]acetonitrile;2-[4-tert-butyl-1-[[3-fluoro-4-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenyl]methyl]piperidin-4-yl]acetonitrile;2-[4-tert-butyl-1-[(3-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]acetonitrile;2-[4-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]phenyl]pyridine;1'-tert-butyl-1'-(isocyanomethyl)spiro[1,3-benzodioxole-2,4'-cyclohexane];2-[1-[[4-(4-ethylphenyl)-3-hydroxyphenyl]methyl]-4-propan-2-ylpiperidin-4-yl]acetonitrile;2-(7-propan-2-yl-2-oxaspiro[3.5]nonan-7-yl)acetonitrile (CID 161274811) is 4-tert-butyl-1-[(2-fluorophenyl)methyl]-4-(isocyanomethyl)piperidine;2-[4-tert-butyl-1-[(2-fluoro-6-phenyl-3-pyridinyl)methyl]piperidin-4-yl]acetonitrile;2-[4-tert-butyl-1-[[3-fluoro-4-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenyl]methyl]piperidin-4-yl]acetonitrile;2-[4-tert-butyl-1-[(3-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]acetonitrile;2-[4-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]phenyl]pyridine;1'-tert-butyl-1'-(isocyanomethyl)spiro[1,3-benzodioxole-2,4'-cyclohexane];2-[1-[[4-(4-ethylphenyl)-3-hydroxyphenyl]methyl]-4-propan-2-ylpiperidin-4-yl]acetonitrile;2-(7-propan-2-yl-2-oxaspiro[3.5]nonan-7-yl)acetonitrile.

What is the SMILES notation for 4-tert-butyl-1-[(2-fluorophenyl)methyl]-4-(isocyanomethyl)piperidine;2-[4-tert-butyl-1-[(2-fluoro-6-phenyl-3-pyridinyl)methyl]piperidin-4-yl]acetonitrile;2-[4-tert-butyl-1-[[3-fluoro-4-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenyl]methyl]piperidin-4-yl]acetonitrile;2-[4-tert-butyl-1-[(3-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]acetonitrile;2-[4-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]phenyl]pyridine;1'-tert-butyl-1'-(isocyanomethyl)spiro[1,3-benzodioxole-2,4'-cyclohexane];2-[1-[[4-(4-ethylphenyl)-3-hydroxyphenyl]methyl]-4-propan-2-ylpiperidin-4-yl]acetonitrile;2-(7-propan-2-yl-2-oxaspiro[3.5]nonan-7-yl)acetonitrile?

The canonical SMILES for 4-tert-butyl-1-[(2-fluorophenyl)methyl]-4-(isocyanomethyl)piperidine;2-[4-tert-butyl-1-[(2-fluoro-6-phenyl-3-pyridinyl)methyl]piperidin-4-yl]acetonitrile;2-[4-tert-butyl-1-[[3-fluoro-4-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenyl]methyl]piperidin-4-yl]acetonitrile;2-[4-tert-butyl-1-[(3-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]acetonitrile;2-[4-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]phenyl]pyridine;1'-tert-butyl-1'-(isocyanomethyl)spiro[1,3-benzodioxole-2,4'-cyclohexane];2-[1-[[4-(4-ethylphenyl)-3-hydroxyphenyl]methyl]-4-propan-2-ylpiperidin-4-yl]acetonitrile;2-(7-propan-2-yl-2-oxaspiro[3.5]nonan-7-yl)acetonitrile is CC(C)(C)C1(CC#N)CCN(Cc2ccc(-c3ccccc3)c(O)c2)CC1.CC(C)(C)C1(CC#N)CCN(Cc2ccc(-c3ccccc3)nc2F)CC1.CC(C)(C)C1(CC#N)CCN(Cc2ccc(-c3ccn(CC(F)(F)F)n3)c(F)c2)CC1.CC(C)C1(CC#N)CCC2(CC1)COC2.CCc1ccc(-c2ccc(CN3CCC(CC#N)(C(C)C)CC3)cc2O)cc1.[C-]#[N+]CC1(C(C)(C)C)CCC2(CC1)Oc1ccccc1O2.[C-]#[N+]CC1(C(C)(C)C)CCN(Cc2ccc(-c3ccccn3)cc2)CC1.[C-]#[N+]CC1(C(C)(C)C)CCN(Cc2ccccc2F)CC1.

What is the InChIKey of 4-tert-butyl-1-[(2-fluorophenyl)methyl]-4-(isocyanomethyl)piperidine;2-[4-tert-butyl-1-[(2-fluoro-6-phenyl-3-pyridinyl)methyl]piperidin-4-yl]acetonitrile;2-[4-tert-butyl-1-[[3-fluoro-4-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenyl]methyl]piperidin-4-yl]acetonitrile;2-[4-tert-butyl-1-[(3-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]acetonitrile;2-[4-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]phenyl]pyridine;1'-tert-butyl-1'-(isocyanomethyl)spiro[1,3-benzodioxole-2,4'-cyclohexane];2-[1-[[4-(4-ethylphenyl)-3-hydroxyphenyl]methyl]-4-propan-2-ylpiperidin-4-yl]acetonitrile;2-(7-propan-2-yl-2-oxaspiro[3.5]nonan-7-yl)acetonitrile?

The InChIKey is VEHHPJVPDTVWNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O.C24H30N2O.C23H28F4N4.C23H28FN3.C23H29N3.C18H25FN2.C18H23NO2.C13H21NO/c1-4-20-5-8-22(9-6-20)23-10-7-21(17-24(23)28)18-27-15-12-25(11-14-26,13-16-27)19(2)3;1-23(2,3)24(11-14-25)12-15-26(16-13-24)18-19-9-10-21(22(27)17-19)20-7-5-4-6-8-20;1-21(2,3)22(7-10-28)8-12-30(13-9-22)15-17-4-5-18(19(24)14-17)20-6-11-31(29-20)16-23(25,26)27;1-22(2,3)23(11-14-25)12-15-27(16-13-23)17-19-9-10-20(26-21(19)24)18-7-5-4-6-8-18;1-22(2,3)23(18-24-4)12-15-26(16-13-23)17-19-8-10-20(11-9-19)21-7-5-6-14-25-21;1-17(2,3)18(14-20-4)9-11-21(12-10-18)13-15-7-5-6-8-16(15)19;1-16(2,3)17(13-19-4)9-11-18(12-10-17)20-14-7-5-6-8-15(14)21-18;1-11(2)13(7-8-14)5-3-12(4-6-13)9-15-10-12/h5-10,17,19,28H,4,11-13,15-16,18H2,1-3H3;4-10,17,27H,11-13,15-16,18H2,1-3H3;4-6,11,14H,7-9,12-13,15-16H2,1-3H3;4-10H,11-13,15-17H2,1-3H3;5-11,14H,12-13,15-18H2,1-3H3;5-8H,9-14H2,1-3H3;5-8H,9-13H2,1-3H3;11H,3-7,9-10H2,1-2H3.

What are the key properties of 4-tert-butyl-1-[(2-fluorophenyl)methyl]-4-(isocyanomethyl)piperidine;2-[4-tert-butyl-1-[(2-fluoro-6-phenyl-3-pyridinyl)methyl]piperidin-4-yl]acetonitrile;2-[4-tert-butyl-1-[[3-fluoro-4-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenyl]methyl]piperidin-4-yl]acetonitrile;2-[4-tert-butyl-1-[(3-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]acetonitrile;2-[4-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]phenyl]pyridine;1'-tert-butyl-1'-(isocyanomethyl)spiro[1,3-benzodioxole-2,4'-cyclohexane];2-[1-[[4-(4-ethylphenyl)-3-hydroxyphenyl]methyl]-4-propan-2-ylpiperidin-4-yl]acetonitrile;2-(7-propan-2-yl-2-oxaspiro[3.5]nonan-7-yl)acetonitrile?

4-tert-butyl-1-[(2-fluorophenyl)methyl]-4-(isocyanomethyl)piperidine;2-[4-tert-butyl-1-[(2-fluoro-6-phenyl-3-pyridinyl)methyl]piperidin-4-yl]acetonitrile;2-[4-tert-butyl-1-[[3-fluoro-4-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenyl]methyl]piperidin-4-yl]acetonitrile;2-[4-tert-butyl-1-[(3-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]acetonitrile;2-[4-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]phenyl]pyridine;1'-tert-butyl-1'-(isocyanomethyl)spiro[1,3-benzodioxole-2,4'-cyclohexane];2-[1-[[4-(4-ethylphenyl)-3-hydroxyphenyl]methyl]-4-propan-2-ylpiperidin-4-yl]acetonitrile;2-(7-propan-2-yl-2-oxaspiro[3.5]nonan-7-yl)acetonitrile has a molecular weight of 2669.67 g/mol, XLogP of 40.08, 29 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-1-[(2-fluorophenyl)methyl]-4-(isocyanomethyl)piperidine;2-[4-tert-butyl-1-[(2-fluoro-6-phenyl-3-pyridinyl)methyl]piperidin-4-yl]acetonitrile;2-[4-tert-butyl-1-[[3-fluoro-4-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenyl]methyl]piperidin-4-yl]acetonitrile;2-[4-tert-butyl-1-[(3-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]acetonitrile;2-[4-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]phenyl]pyridine;1'-tert-butyl-1'-(isocyanomethyl)spiro[1,3-benzodioxole-2,4'-cyclohexane];2-[1-[[4-(4-ethylphenyl)-3-hydroxyphenyl]methyl]-4-propan-2-ylpiperidin-4-yl]acetonitrile;2-(7-propan-2-yl-2-oxaspiro[3.5]nonan-7-yl)acetonitrile is sourced from PubChem (CID 161274811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).