2-[(3S,4S)-4-[[[6-[ethyl-[[1-fluoro-4-(trifluoromethyl)cyclohexyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide

C22H33F5N6O2 — CID 164713037

About 2-[(3S,4S)-4-[[[6-[ethyl-[[1-fluoro-4-(trifluoromethyl)cyclohexyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide

2-[(3S,4S)-4-[[[6-[ethyl-[[1-fluoro-4-(trifluoromethyl)cyclohexyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide (PubChem CID 164713037) has the molecular formula C22H33F5N6O2 and a molecular weight of 508.54 g/mol. Its IUPAC name is 2-[(3S,4S)-4-[[[6-[ethyl-[[1-fluoro-4-(trifluoromethyl)cyclohexyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide.

Molecular Properties

• Compound Name: 2-[(3S,4S)-4-[[[6-[ethyl-[[1-fluoro-4-(trifluoromethyl)cyclohexyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide
• PubChem CID: 164713037
• Molecular Formula: C22H33F5N6O2
• Molecular Weight: 508.54 g/mol
• Exact Mass: 508.26
• IUPAC Name: 2-[(3S,4S)-4-[[[6-[ethyl-[[1-fluoro-4-(trifluoromethyl)cyclohexyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide
• SMILES: CCN(CC1(F)CCC(C(F)(F)F)CC1)c1ncnc(NC[C@@H]2CCN(CC(N)=O)C[C@H]2O)c1F
• InChI: InChI=1S/C22H33F5N6O2/c1-2-33(12-21(24)6-3-15(4-7-21)22(25,26)27)20-18(23)19(30-13-31-20)29-9-14-5-8-32(10-16(14)34)11-17(28)35/h13-16,34H,2-12H2,1H3,(H2,28,35)(H,29,30,31)/t14-,15?,16+,21?/m0/s1
• InChIKey: YQVQQAGNJFWJKD-SDMXJPDVSA-N
• XLogP: 2.48
• TPSA: 107.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.54
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-4-[[[6-[ethyl-[[1-fluoro-4-(trifluoromethyl)cyclohexyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide?

The IUPAC name of 2-[(3S,4S)-4-[[[6-[ethyl-[[1-fluoro-4-(trifluoromethyl)cyclohexyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide (CID 164713037) is 2-[(3S,4S)-4-[[[6-[ethyl-[[1-fluoro-4-(trifluoromethyl)cyclohexyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide.

What is the SMILES notation for 2-[(3S,4S)-4-[[[6-[ethyl-[[1-fluoro-4-(trifluoromethyl)cyclohexyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide?

The canonical SMILES for 2-[(3S,4S)-4-[[[6-[ethyl-[[1-fluoro-4-(trifluoromethyl)cyclohexyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide is CCN(CC1(F)CCC(C(F)(F)F)CC1)c1ncnc(NC[C@@H]2CCN(CC(N)=O)C[C@H]2O)c1F.

What is the InChIKey of 2-[(3S,4S)-4-[[[6-[ethyl-[[1-fluoro-4-(trifluoromethyl)cyclohexyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide?

The InChIKey is YQVQQAGNJFWJKD-SDMXJPDVSA-N. The full InChI is InChI=1S/C22H33F5N6O2/c1-2-33(12-21(24)6-3-15(4-7-21)22(25,26)27)20-18(23)19(30-13-31-20)29-9-14-5-8-32(10-16(14)34)11-17(28)35/h13-16,34H,2-12H2,1H3,(H2,28,35)(H,29,30,31)/t14-,15?,16+,21?/m0/s1.

What are the key properties of 2-[(3S,4S)-4-[[[6-[ethyl-[[1-fluoro-4-(trifluoromethyl)cyclohexyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide?

2-[(3S,4S)-4-[[[6-[ethyl-[[1-fluoro-4-(trifluoromethyl)cyclohexyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide has a molecular weight of 508.54 g/mol, XLogP of 2.48, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,4S)-4-[[[6-[ethyl-[[1-fluoro-4-(trifluoromethyl)cyclohexyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide is sourced from PubChem (CID 164713037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).