N-cyclopropyl-N-[4-(hydroxymethyl)-4-pyridazin-3-ylcyclohexyl]-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

C98H114F12N14O14 — CID 161197387

About N-cyclopropyl-N-[4-(hydroxymethyl)-4-pyridazin-3-ylcyclohexyl]-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

N-cyclopropyl-N-[4-(hydroxymethyl)-4-pyridazin-3-ylcyclohexyl]-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 (PubChem CID 161197387) has the molecular formula C98H114F12N14O14 and a molecular weight of 1940.05 g/mol. Its IUPAC name is N-cyclopropyl-N-[4-(hydroxymethyl)-4-pyridazin-3-ylcyclohexyl]-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.

Molecular Properties

• Compound Name: N-cyclopropyl-N-[4-(hydroxymethyl)-4-pyridazin-3-ylcyclohexyl]-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
• PubChem CID: 161197387
• Molecular Formula: C98H114F12N14O14
• Molecular Weight: 1940.05 g/mol
• Exact Mass: 1938.84
• IUPAC Name: N-cyclopropyl-N-[4-(hydroxymethyl)-4-pyridazin-3-ylcyclohexyl]-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
• SMILES: C[C@](O)(c1ccc(C(=O)N(C2CC2)C2CCC(CO)(c3cccnn3)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/2C25H29F3N4O4.2C24H28F3N3O3/c1-23(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;1-22(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;1-22(33,24(25,26)27)17-6-4-16(5-7-17)21(32)30(18-8-9-18)19-10-12-23(15-31,13-11-19)20-3-2-14-28-29-20/h2-6,13-14,18-19,35H,7-12,15H2,1H3,(H2,29,34);2-5,12-14,18-19,35H,6-11,15H2,1H3,(H2,29,34);2-6,13-14,18-19,31,33H,7-12,15H2,1H3;2-7,14,18-19,31,33H,8-13,15H2,1H3/t2*19?,23-,24?;2*19?,22-,23?/m0000/s1
• InChIKey: UUNIXPUWFHFDDB-KBCWRHJISA-N
• XLogP: 15.10
• TPSA: 410.38 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 22
• Rotatable Bonds: 26
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1940.05
LogP ≤ 5	15.10
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N-[4-(hydroxymethyl)-4-pyridazin-3-ylcyclohexyl]-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?

The IUPAC name of N-cyclopropyl-N-[4-(hydroxymethyl)-4-pyridazin-3-ylcyclohexyl]-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 (CID 161197387) is N-cyclopropyl-N-[4-(hydroxymethyl)-4-pyridazin-3-ylcyclohexyl]-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.

What is the SMILES notation for N-cyclopropyl-N-[4-(hydroxymethyl)-4-pyridazin-3-ylcyclohexyl]-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?

The canonical SMILES for N-cyclopropyl-N-[4-(hydroxymethyl)-4-pyridazin-3-ylcyclohexyl]-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 is C[C@](O)(c1ccc(C(=O)N(C2CC2)C2CCC(CO)(c3cccnn3)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-cyclopropyl-N-[4-(hydroxymethyl)-4-pyridazin-3-ylcyclohexyl]-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?

The InChIKey is UUNIXPUWFHFDDB-KBCWRHJISA-N. The full InChI is InChI=1S/2C25H29F3N4O4.2C24H28F3N3O3/c1-23(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;1-22(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;1-22(33,24(25,26)27)17-6-4-16(5-7-17)21(32)30(18-8-9-18)19-10-12-23(15-31,13-11-19)20-3-2-14-28-29-20/h2-6,13-14,18-19,35H,7-12,15H2,1H3,(H2,29,34);2-5,12-14,18-19,35H,6-11,15H2,1H3,(H2,29,34);2-6,13-14,18-19,31,33H,7-12,15H2,1H3;2-7,14,18-19,31,33H,8-13,15H2,1H3/t2*19?,23-,24?;2*19?,22-,23?/m0000/s1.

What are the key properties of N-cyclopropyl-N-[4-(hydroxymethyl)-4-pyridazin-3-ylcyclohexyl]-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?

N-cyclopropyl-N-[4-(hydroxymethyl)-4-pyridazin-3-ylcyclohexyl]-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 has a molecular weight of 1940.05 g/mol, XLogP of 15.10, 26 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-N-[4-(hydroxymethyl)-4-pyridazin-3-ylcyclohexyl]-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 is sourced from PubChem (CID 161197387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).