[4-(ethylamino)-1-pyrazin-2-ylcyclohexyl]methanol;bis(N-ethyl-N-[4-(hydroxymethyl)-4-pyrazin-2-ylcyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide);4-(hydroxymethyl)-4-pyrazin-2-ylcyclohexan-1-one;4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoic acid

C80H100F9N11O12 — CID 160612695

About [4-(ethylamino)-1-pyrazin-2-ylcyclohexyl]methanol;bis(N-ethyl-N-[4-(hydroxymethyl)-4-pyrazin-2-ylcyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide);4-(hydroxymethyl)-4-pyrazin-2-ylcyclohexan-1-one;4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoic acid

[4-(ethylamino)-1-pyrazin-2-ylcyclohexyl]methanol;bis(N-ethyl-N-[4-(hydroxymethyl)-4-pyrazin-2-ylcyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide);4-(hydroxymethyl)-4-pyrazin-2-ylcyclohexan-1-one;4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoic acid (PubChem CID 160612695) has the molecular formula C80H100F9N11O12 and a molecular weight of 1578.73 g/mol. Its IUPAC name is [4-(ethylamino)-1-pyrazin-2-ylcyclohexyl]methanol;bis(N-ethyl-N-[4-(hydroxymethyl)-4-pyrazin-2-ylcyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide);4-(hydroxymethyl)-4-pyrazin-2-ylcyclohexan-1-one;4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoic acid.

Molecular Properties

• Compound Name: [4-(ethylamino)-1-pyrazin-2-ylcyclohexyl]methanol;bis(N-ethyl-N-[4-(hydroxymethyl)-4-pyrazin-2-ylcyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide);4-(hydroxymethyl)-4-pyrazin-2-ylcyclohexan-1-one;4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoic acid
• PubChem CID: 160612695
• Molecular Formula: C80H100F9N11O12
• Molecular Weight: 1578.73 g/mol
• Exact Mass: 1577.74
• IUPAC Name: [4-(ethylamino)-1-pyrazin-2-ylcyclohexyl]methanol;bis(N-ethyl-N-[4-(hydroxymethyl)-4-pyrazin-2-ylcyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide);4-(hydroxymethyl)-4-pyrazin-2-ylcyclohexan-1-one;4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoic acid
• SMILES: CCN(C(=O)c1ccc([C@](C)(O)C(F)(F)F)cc1)C1CCC(CO)(c2cnccn2)CC1.CCN(C(=O)c1ccc([C@](C)(O)C(F)(F)F)cc1)C1CCC(CO)(c2cnccn2)CC1.CCNC1CCC(CO)(c2cnccn2)CC1.C[C@](O)(c1ccc(C(=O)O)cc1)C(F)(F)F.O=C1CCC(CO)(c2cnccn2)CC1
• InChI: InChI=1S/2C23H28F3N3O3.C13H21N3O.C11H14N2O2.C10H9F3O3/c2*1-3-29(18-8-10-22(15-30,11-9-18)19-14-27-12-13-28-19)20(31)16-4-6-17(7-5-16)21(2,32)23(24,25)26;1-2-15-11-3-5-13(10-17,6-4-11)12-9-14-7-8-16-12;14-8-11(3-1-9(15)2-4-11)10-7-12-5-6-13-10;1-9(16,10(11,12)13)7-4-2-6(3-5-7)8(14)15/h2*4-7,12-14,18,30,32H,3,8-11,15H2,1-2H3;7-9,11,15,17H,2-6,10H2,1H3;5-7,14H,1-4,8H2;2-5,16H,1H3,(H,14,15)/t2*18?,21-,22?;;;9-/m00..0/s1
• InChIKey: RFRNVSWUJPHFHV-NWUFUJSFSA-N
• XLogP: 11.43
• TPSA: 351.75 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 20
• Rotatable Bonds: 20
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1578.73
LogP ≤ 5	11.43
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of [4-(ethylamino)-1-pyrazin-2-ylcyclohexyl]methanol;bis(N-ethyl-N-[4-(hydroxymethyl)-4-pyrazin-2-ylcyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide);4-(hydroxymethyl)-4-pyrazin-2-ylcyclohexan-1-one;4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoic acid?

The IUPAC name of [4-(ethylamino)-1-pyrazin-2-ylcyclohexyl]methanol;bis(N-ethyl-N-[4-(hydroxymethyl)-4-pyrazin-2-ylcyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide);4-(hydroxymethyl)-4-pyrazin-2-ylcyclohexan-1-one;4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoic acid (CID 160612695) is [4-(ethylamino)-1-pyrazin-2-ylcyclohexyl]methanol;bis(N-ethyl-N-[4-(hydroxymethyl)-4-pyrazin-2-ylcyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide);4-(hydroxymethyl)-4-pyrazin-2-ylcyclohexan-1-one;4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoic acid.

What is the SMILES notation for [4-(ethylamino)-1-pyrazin-2-ylcyclohexyl]methanol;bis(N-ethyl-N-[4-(hydroxymethyl)-4-pyrazin-2-ylcyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide);4-(hydroxymethyl)-4-pyrazin-2-ylcyclohexan-1-one;4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoic acid?

The canonical SMILES for [4-(ethylamino)-1-pyrazin-2-ylcyclohexyl]methanol;bis(N-ethyl-N-[4-(hydroxymethyl)-4-pyrazin-2-ylcyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide);4-(hydroxymethyl)-4-pyrazin-2-ylcyclohexan-1-one;4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoic acid is CCN(C(=O)c1ccc([C@](C)(O)C(F)(F)F)cc1)C1CCC(CO)(c2cnccn2)CC1.CCN(C(=O)c1ccc([C@](C)(O)C(F)(F)F)cc1)C1CCC(CO)(c2cnccn2)CC1.CCNC1CCC(CO)(c2cnccn2)CC1.C[C@](O)(c1ccc(C(=O)O)cc1)C(F)(F)F.O=C1CCC(CO)(c2cnccn2)CC1.

What is the InChIKey of [4-(ethylamino)-1-pyrazin-2-ylcyclohexyl]methanol;bis(N-ethyl-N-[4-(hydroxymethyl)-4-pyrazin-2-ylcyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide);4-(hydroxymethyl)-4-pyrazin-2-ylcyclohexan-1-one;4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoic acid?

The InChIKey is RFRNVSWUJPHFHV-NWUFUJSFSA-N. The full InChI is InChI=1S/2C23H28F3N3O3.C13H21N3O.C11H14N2O2.C10H9F3O3/c2*1-3-29(18-8-10-22(15-30,11-9-18)19-14-27-12-13-28-19)20(31)16-4-6-17(7-5-16)21(2,32)23(24,25)26;1-2-15-11-3-5-13(10-17,6-4-11)12-9-14-7-8-16-12;14-8-11(3-1-9(15)2-4-11)10-7-12-5-6-13-10;1-9(16,10(11,12)13)7-4-2-6(3-5-7)8(14)15/h2*4-7,12-14,18,30,32H,3,8-11,15H2,1-2H3;7-9,11,15,17H,2-6,10H2,1H3;5-7,14H,1-4,8H2;2-5,16H,1H3,(H,14,15)/t2*18?,21-,22?;;;9-/m00..0/s1.

What are the key properties of [4-(ethylamino)-1-pyrazin-2-ylcyclohexyl]methanol;bis(N-ethyl-N-[4-(hydroxymethyl)-4-pyrazin-2-ylcyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide);4-(hydroxymethyl)-4-pyrazin-2-ylcyclohexan-1-one;4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoic acid?

[4-(ethylamino)-1-pyrazin-2-ylcyclohexyl]methanol;bis(N-ethyl-N-[4-(hydroxymethyl)-4-pyrazin-2-ylcyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide);4-(hydroxymethyl)-4-pyrazin-2-ylcyclohexan-1-one;4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoic acid has a molecular weight of 1578.73 g/mol, XLogP of 11.43, 20 rotatable bonds, 9 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(ethylamino)-1-pyrazin-2-ylcyclohexyl]methanol;bis(N-ethyl-N-[4-(hydroxymethyl)-4-pyrazin-2-ylcyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide);4-(hydroxymethyl)-4-pyrazin-2-ylcyclohexan-1-one;4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoic acid is sourced from PubChem (CID 160612695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).