N-[4-cyano-4-(3-fluorophenyl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;N-(4-cyano-4-phenylcyclohexyl)-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;N-(4-cyano-4-thiophen-2-ylcyclohexyl)-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;bis(N-cyclopropyl-N-(4-hydroxy-4-thiophen-2-ylcyclohexyl)-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide)

C122H130F16N8O12S3 — CID 160754878

About N-[4-cyano-4-(3-fluorophenyl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;N-(4-cyano-4-phenylcyclohexyl)-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;N-(4-cyano-4-thiophen-2-ylcyclohexyl)-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;bis(N-cyclopropyl-N-(4-hydroxy-4-thiophen-2-ylcyclohexyl)-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide)

N-[4-cyano-4-(3-fluorophenyl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;N-(4-cyano-4-phenylcyclohexyl)-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;N-(4-cyano-4-thiophen-2-ylcyclohexyl)-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;bis(N-cyclopropyl-N-(4-hydroxy-4-thiophen-2-ylcyclohexyl)-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide) (PubChem CID 160754878) has the molecular formula C122H130F16N8O12S3 and a molecular weight of 2300.59 g/mol. Its IUPAC name is N-[4-cyano-4-(3-fluorophenyl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;N-(4-cyano-4-phenylcyclohexyl)-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;N-(4-cyano-4-thiophen-2-ylcyclohexyl)-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;bis(N-cyclopropyl-N-(4-hydroxy-4-thiophen-2-ylcyclohexyl)-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide).

Molecular Properties

• Compound Name: N-[4-cyano-4-(3-fluorophenyl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;N-(4-cyano-4-phenylcyclohexyl)-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;N-(4-cyano-4-thiophen-2-ylcyclohexyl)-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;bis(N-cyclopropyl-N-(4-hydroxy-4-thiophen-2-ylcyclohexyl)-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide)
• PubChem CID: 160754878
• Molecular Formula: C122H130F16N8O12S3
• Molecular Weight: 2300.59 g/mol
• Exact Mass: 2298.87
• IUPAC Name: N-[4-cyano-4-(3-fluorophenyl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;N-(4-cyano-4-phenylcyclohexyl)-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;N-(4-cyano-4-thiophen-2-ylcyclohexyl)-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;bis(N-cyclopropyl-N-(4-hydroxy-4-thiophen-2-ylcyclohexyl)-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide)
• SMILES: C[C@](O)(c1ccc(C(=O)N(C2CC2)C2CCC(C#N)(c3cccc(F)c3)CC2)cc1)C(F)(F)F.C[C@](O)(c1ccc(C(=O)N(C2CC2)C2CCC(C#N)(c3ccccc3)CC2)cc1)C(F)(F)F.C[C@](O)(c1ccc(C(=O)N(C2CC2)C2CCC(C#N)(c3cccs3)CC2)cc1)C(F)(F)F.C[C@](O)(c1ccc(C(=O)N(C2CC2)C2CCC(O)(c3cccs3)CC2)cc1)C(F)(F)F.C[C@](O)(c1ccc(C(=O)N(C2CC2)C2CCC(O)(c3cccs3)CC2)cc1)C(F)(F)F
• InChI: InChI=1S/C26H26F4N2O2.C26H27F3N2O2.C24H25F3N2O2S.2C23H26F3NO3S/c1-24(34,26(28,29)30)18-7-5-17(6-8-18)23(33)32(21-9-10-21)22-11-13-25(16-31,14-12-22)19-3-2-4-20(27)15-19;1-24(33,26(27,28)29)19-9-7-18(8-10-19)23(32)31(21-11-12-21)22-13-15-25(17-30,16-14-22)20-5-3-2-4-6-20;1-22(31,24(25,26)27)17-6-4-16(5-7-17)21(30)29(18-8-9-18)19-10-12-23(15-28,13-11-19)20-3-2-14-32-20;2*1-21(29,23(24,25)26)16-6-4-15(5-7-16)20(28)27(17-8-9-17)18-10-12-22(30,13-11-18)19-3-2-14-31-19/h2-8,15,21-22,34H,9-14H2,1H3;2-10,21-22,33H,11-16H2,1H3;2-7,14,18-19,31H,8-13H2,1H3;2*2-7,14,17-18,29-30H,8-13H2,1H3/t2*22?,24-,25?;19?,22-,23?;2*18?,21-,22?/m00000/s1
• InChIKey: RXHKSBKRPMLMST-RXMOOIMWSA-N
• XLogP: 26.50
• TPSA: 314.53 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 25
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2300.59
LogP ≤ 5	26.50
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of N-[4-cyano-4-(3-fluorophenyl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;N-(4-cyano-4-phenylcyclohexyl)-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;N-(4-cyano-4-thiophen-2-ylcyclohexyl)-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;bis(N-cyclopropyl-N-(4-hydroxy-4-thiophen-2-ylcyclohexyl)-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide)?

The IUPAC name of N-[4-cyano-4-(3-fluorophenyl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;N-(4-cyano-4-phenylcyclohexyl)-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;N-(4-cyano-4-thiophen-2-ylcyclohexyl)-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;bis(N-cyclopropyl-N-(4-hydroxy-4-thiophen-2-ylcyclohexyl)-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide) (CID 160754878) is N-[4-cyano-4-(3-fluorophenyl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;N-(4-cyano-4-phenylcyclohexyl)-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;N-(4-cyano-4-thiophen-2-ylcyclohexyl)-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;bis(N-cyclopropyl-N-(4-hydroxy-4-thiophen-2-ylcyclohexyl)-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide).

What is the SMILES notation for N-[4-cyano-4-(3-fluorophenyl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;N-(4-cyano-4-phenylcyclohexyl)-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;N-(4-cyano-4-thiophen-2-ylcyclohexyl)-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;bis(N-cyclopropyl-N-(4-hydroxy-4-thiophen-2-ylcyclohexyl)-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide)?

The canonical SMILES for N-[4-cyano-4-(3-fluorophenyl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;N-(4-cyano-4-phenylcyclohexyl)-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;N-(4-cyano-4-thiophen-2-ylcyclohexyl)-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;bis(N-cyclopropyl-N-(4-hydroxy-4-thiophen-2-ylcyclohexyl)-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide) is C[C@](O)(c1ccc(C(=O)N(C2CC2)C2CCC(C#N)(c3cccc(F)c3)CC2)cc1)C(F)(F)F.C[C@](O)(c1ccc(C(=O)N(C2CC2)C2CCC(C#N)(c3ccccc3)CC2)cc1)C(F)(F)F.C[C@](O)(c1ccc(C(=O)N(C2CC2)C2CCC(C#N)(c3cccs3)CC2)cc1)C(F)(F)F.C[C@](O)(c1ccc(C(=O)N(C2CC2)C2CCC(O)(c3cccs3)CC2)cc1)C(F)(F)F.C[C@](O)(c1ccc(C(=O)N(C2CC2)C2CCC(O)(c3cccs3)CC2)cc1)C(F)(F)F.

What is the InChIKey of N-[4-cyano-4-(3-fluorophenyl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;N-(4-cyano-4-phenylcyclohexyl)-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;N-(4-cyano-4-thiophen-2-ylcyclohexyl)-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;bis(N-cyclopropyl-N-(4-hydroxy-4-thiophen-2-ylcyclohexyl)-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide)?

The InChIKey is RXHKSBKRPMLMST-RXMOOIMWSA-N. The full InChI is InChI=1S/C26H26F4N2O2.C26H27F3N2O2.C24H25F3N2O2S.2C23H26F3NO3S/c1-24(34,26(28,29)30)18-7-5-17(6-8-18)23(33)32(21-9-10-21)22-11-13-25(16-31,14-12-22)19-3-2-4-20(27)15-19;1-24(33,26(27,28)29)19-9-7-18(8-10-19)23(32)31(21-11-12-21)22-13-15-25(17-30,16-14-22)20-5-3-2-4-6-20;1-22(31,24(25,26)27)17-6-4-16(5-7-17)21(30)29(18-8-9-18)19-10-12-23(15-28,13-11-19)20-3-2-14-32-20;2*1-21(29,23(24,25)26)16-6-4-15(5-7-16)20(28)27(17-8-9-17)18-10-12-22(30,13-11-18)19-3-2-14-31-19/h2-8,15,21-22,34H,9-14H2,1H3;2-10,21-22,33H,11-16H2,1H3;2-7,14,18-19,31H,8-13H2,1H3;2*2-7,14,17-18,29-30H,8-13H2,1H3/t2*22?,24-,25?;19?,22-,23?;2*18?,21-,22?/m00000/s1.

What are the key properties of N-[4-cyano-4-(3-fluorophenyl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;N-(4-cyano-4-phenylcyclohexyl)-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;N-(4-cyano-4-thiophen-2-ylcyclohexyl)-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;bis(N-cyclopropyl-N-(4-hydroxy-4-thiophen-2-ylcyclohexyl)-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide)?

N-[4-cyano-4-(3-fluorophenyl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;N-(4-cyano-4-phenylcyclohexyl)-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;N-(4-cyano-4-thiophen-2-ylcyclohexyl)-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;bis(N-cyclopropyl-N-(4-hydroxy-4-thiophen-2-ylcyclohexyl)-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide) has a molecular weight of 2300.59 g/mol, XLogP of 26.50, 25 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-cyano-4-(3-fluorophenyl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;N-(4-cyano-4-phenylcyclohexyl)-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;N-(4-cyano-4-thiophen-2-ylcyclohexyl)-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;bis(N-cyclopropyl-N-(4-hydroxy-4-thiophen-2-ylcyclohexyl)-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide) is sourced from PubChem (CID 160754878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).