N-[4-(2-cyanoethyl)-4-pyrazin-2-ylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;N-cyclopropyl-N-[4-(hydroxymethyl)-4-pyrimidin-2-ylcyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyrazin-2-ylcyclohexyl]methyl carbamate;[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyrimidin-2-ylcyclohexyl]methyl carbamate;methyl 4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyridazin-4-ylcyclohexane-1-carboxylate

C125H143F15N18O17 — CID 161329359

About N-[4-(2-cyanoethyl)-4-pyrazin-2-ylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;N-cyclopropyl-N-[4-(hydroxymethyl)-4-pyrimidin-2-ylcyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyrazin-2-ylcyclohexyl]methyl carbamate;[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyrimidin-2-ylcyclohexyl]methyl carbamate;methyl 4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyridazin-4-ylcyclohexane-1-carboxylate

N-[4-(2-cyanoethyl)-4-pyrazin-2-ylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;N-cyclopropyl-N-[4-(hydroxymethyl)-4-pyrimidin-2-ylcyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyrazin-2-ylcyclohexyl]methyl carbamate;[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyrimidin-2-ylcyclohexyl]methyl carbamate;methyl 4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyridazin-4-ylcyclohexane-1-carboxylate (PubChem CID 161329359) has the molecular formula C125H143F15N18O17 and a molecular weight of 2454.60 g/mol. Its IUPAC name is N-[4-(2-cyanoethyl)-4-pyrazin-2-ylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;N-cyclopropyl-N-[4-(hydroxymethyl)-4-pyrimidin-2-ylcyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyrazin-2-ylcyclohexyl]methyl carbamate;[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyrimidin-2-ylcyclohexyl]methyl carbamate;methyl 4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyridazin-4-ylcyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: N-[4-(2-cyanoethyl)-4-pyrazin-2-ylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;N-cyclopropyl-N-[4-(hydroxymethyl)-4-pyrimidin-2-ylcyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyrazin-2-ylcyclohexyl]methyl carbamate;[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyrimidin-2-ylcyclohexyl]methyl carbamate;methyl 4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyridazin-4-ylcyclohexane-1-carboxylate
• PubChem CID: 161329359
• Molecular Formula: C125H143F15N18O17
• Molecular Weight: 2454.60 g/mol
• Exact Mass: 2453.06
• IUPAC Name: N-[4-(2-cyanoethyl)-4-pyrazin-2-ylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;N-cyclopropyl-N-[4-(hydroxymethyl)-4-pyrimidin-2-ylcyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyrazin-2-ylcyclohexyl]methyl carbamate;[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyrimidin-2-ylcyclohexyl]methyl carbamate;methyl 4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyridazin-4-ylcyclohexane-1-carboxylate
• SMILES: COC(=O)C1(c2ccnnc2)CCC(N(C(=O)c2ccc([C@](C)(O)C(F)(F)F)cc2)C2CC2)CC1.C[C@](O)(c1ccc(C(=O)N(C2CC2)C2CCC(CCC#N)(c3cnccn3)CC2)cc1)C(F)(F)F.C[C@](O)(c1ccc(C(=O)N(C2CC2)C2CCC(CO)(c3ncccn3)CC2)cc1)C(F)(F)F.C[C@](O)(c1ccc(C(=O)N(C2CC2)C2CCC(COC(N)=O)(c3cnccn3)CC2)cc1)C(F)(F)F.C[C@](O)(c1ccc(C(=O)N(C2CC2)C2CCC(COC(N)=O)(c3ncccn3)CC2)cc1)C(F)(F)F
• InChI: InChI=1S/C26H29F3N4O2.2C25H29F3N4O4.C25H28F3N3O4.C24H28F3N3O3/c1-24(35,26(27,28)29)19-5-3-18(4-6-19)23(34)33(20-7-8-20)21-9-12-25(13-10-21,11-2-14-30)22-17-31-15-16-32-22;1-23(35,25(26,27)28)17-5-3-16(4-6-17)20(33)32(18-7-8-18)19-9-11-24(12-10-19,15-36-22(29)34)21-30-13-2-14-31-21;1-23(35,25(26,27)28)17-4-2-16(3-5-17)21(33)32(18-6-7-18)19-8-10-24(11-9-19,15-36-22(29)34)20-14-30-12-13-31-20;1-23(34,25(26,27)28)17-5-3-16(4-6-17)21(32)31(19-7-8-19)20-9-12-24(13-10-20,22(33)35-2)18-11-14-29-30-15-18;1-22(33,24(25,26)27)17-5-3-16(4-6-17)20(32)30(18-7-8-18)19-9-11-23(15-31,12-10-19)21-28-13-2-14-29-21/h3-6,15-17,20-21,35H,2,7-13H2,1H3;2-6,13-14,18-19,35H,7-12,15H2,1H3,(H2,29,34);2-5,12-14,18-19,35H,6-11,15H2,1H3,(H2,29,34);3-6,11,14-15,19-20,34H,7-10,12-13H2,1-2H3;2-6,13-14,18-19,31,33H,7-12,15H2,1H3/t21?,24-,25?;2*19?,23-,24?;20?,23-,24?;19?,22-,23?/m00000/s1
• InChIKey: VLFDANQBZQBYSR-JTMVRLISSA-N
• XLogP: 20.32
• TPSA: 506.56 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 28
• Rotatable Bonds: 33
• Heavy Atoms: 175
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2454.60
LogP ≤ 5	20.32
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-cyanoethyl)-4-pyrazin-2-ylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;N-cyclopropyl-N-[4-(hydroxymethyl)-4-pyrimidin-2-ylcyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyrazin-2-ylcyclohexyl]methyl carbamate;[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyrimidin-2-ylcyclohexyl]methyl carbamate;methyl 4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyridazin-4-ylcyclohexane-1-carboxylate?

The IUPAC name of N-[4-(2-cyanoethyl)-4-pyrazin-2-ylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;N-cyclopropyl-N-[4-(hydroxymethyl)-4-pyrimidin-2-ylcyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyrazin-2-ylcyclohexyl]methyl carbamate;[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyrimidin-2-ylcyclohexyl]methyl carbamate;methyl 4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyridazin-4-ylcyclohexane-1-carboxylate (CID 161329359) is N-[4-(2-cyanoethyl)-4-pyrazin-2-ylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;N-cyclopropyl-N-[4-(hydroxymethyl)-4-pyrimidin-2-ylcyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyrazin-2-ylcyclohexyl]methyl carbamate;[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyrimidin-2-ylcyclohexyl]methyl carbamate;methyl 4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyridazin-4-ylcyclohexane-1-carboxylate.

What is the SMILES notation for N-[4-(2-cyanoethyl)-4-pyrazin-2-ylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;N-cyclopropyl-N-[4-(hydroxymethyl)-4-pyrimidin-2-ylcyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyrazin-2-ylcyclohexyl]methyl carbamate;[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyrimidin-2-ylcyclohexyl]methyl carbamate;methyl 4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyridazin-4-ylcyclohexane-1-carboxylate?

The canonical SMILES for N-[4-(2-cyanoethyl)-4-pyrazin-2-ylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;N-cyclopropyl-N-[4-(hydroxymethyl)-4-pyrimidin-2-ylcyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyrazin-2-ylcyclohexyl]methyl carbamate;[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyrimidin-2-ylcyclohexyl]methyl carbamate;methyl 4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyridazin-4-ylcyclohexane-1-carboxylate is COC(=O)C1(c2ccnnc2)CCC(N(C(=O)c2ccc([C@](C)(O)C(F)(F)F)cc2)C2CC2)CC1.C[C@](O)(c1ccc(C(=O)N(C2CC2)C2CCC(CCC#N)(c3cnccn3)CC2)cc1)C(F)(F)F.C[C@](O)(c1ccc(C(=O)N(C2CC2)C2CCC(CO)(c3ncccn3)CC2)cc1)C(F)(F)F.C[C@](O)(c1ccc(C(=O)N(C2CC2)C2CCC(COC(N)=O)(c3cnccn3)CC2)cc1)C(F)(F)F.C[C@](O)(c1ccc(C(=O)N(C2CC2)C2CCC(COC(N)=O)(c3ncccn3)CC2)cc1)C(F)(F)F.

What is the InChIKey of N-[4-(2-cyanoethyl)-4-pyrazin-2-ylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;N-cyclopropyl-N-[4-(hydroxymethyl)-4-pyrimidin-2-ylcyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyrazin-2-ylcyclohexyl]methyl carbamate;[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyrimidin-2-ylcyclohexyl]methyl carbamate;methyl 4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyridazin-4-ylcyclohexane-1-carboxylate?

The InChIKey is VLFDANQBZQBYSR-JTMVRLISSA-N. The full InChI is InChI=1S/C26H29F3N4O2.2C25H29F3N4O4.C25H28F3N3O4.C24H28F3N3O3/c1-24(35,26(27,28)29)19-5-3-18(4-6-19)23(34)33(20-7-8-20)21-9-12-25(13-10-21,11-2-14-30)22-17-31-15-16-32-22;1-23(35,25(26,27)28)17-5-3-16(4-6-17)20(33)32(18-7-8-18)19-9-11-24(12-10-19,15-36-22(29)34)21-30-13-2-14-31-21;1-23(35,25(26,27)28)17-4-2-16(3-5-17)21(33)32(18-6-7-18)19-8-10-24(11-9-19,15-36-22(29)34)20-14-30-12-13-31-20;1-23(34,25(26,27)28)17-5-3-16(4-6-17)21(32)31(19-7-8-19)20-9-12-24(13-10-20,22(33)35-2)18-11-14-29-30-15-18;1-22(33,24(25,26)27)17-5-3-16(4-6-17)20(32)30(18-7-8-18)19-9-11-23(15-31,12-10-19)21-28-13-2-14-29-21/h3-6,15-17,20-21,35H,2,7-13H2,1H3;2-6,13-14,18-19,35H,7-12,15H2,1H3,(H2,29,34);2-5,12-14,18-19,35H,6-11,15H2,1H3,(H2,29,34);3-6,11,14-15,19-20,34H,7-10,12-13H2,1-2H3;2-6,13-14,18-19,31,33H,7-12,15H2,1H3/t21?,24-,25?;2*19?,23-,24?;20?,23-,24?;19?,22-,23?/m00000/s1.

What are the key properties of N-[4-(2-cyanoethyl)-4-pyrazin-2-ylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;N-cyclopropyl-N-[4-(hydroxymethyl)-4-pyrimidin-2-ylcyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyrazin-2-ylcyclohexyl]methyl carbamate;[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyrimidin-2-ylcyclohexyl]methyl carbamate;methyl 4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyridazin-4-ylcyclohexane-1-carboxylate?

N-[4-(2-cyanoethyl)-4-pyrazin-2-ylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;N-cyclopropyl-N-[4-(hydroxymethyl)-4-pyrimidin-2-ylcyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyrazin-2-ylcyclohexyl]methyl carbamate;[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyrimidin-2-ylcyclohexyl]methyl carbamate;methyl 4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyridazin-4-ylcyclohexane-1-carboxylate has a molecular weight of 2454.60 g/mol, XLogP of 20.32, 33 rotatable bonds, 8 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(2-cyanoethyl)-4-pyrazin-2-ylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;N-cyclopropyl-N-[4-(hydroxymethyl)-4-pyrimidin-2-ylcyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyrazin-2-ylcyclohexyl]methyl carbamate;[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyrimidin-2-ylcyclohexyl]methyl carbamate;methyl 4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyridazin-4-ylcyclohexane-1-carboxylate is sourced from PubChem (CID 161329359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).