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

C22H34F4N6O3 — CID 156872302

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

2-[(3S,4S)-4-[[[6-[ethyl-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide (PubChem CID 156872302) has the molecular formula C22H34F4N6O3 and a molecular weight of 506.55 g/mol. Its IUPAC name is 2-[(3S,4S)-4-[[[6-[ethyl-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide.

Molecular Properties

• Compound Name: 2-[(3S,4S)-4-[[[6-[ethyl-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide
• PubChem CID: 156872302
• Molecular Formula: C22H34F4N6O3
• Molecular Weight: 506.55 g/mol
• Exact Mass: 506.26
• IUPAC Name: 2-[(3S,4S)-4-[[[6-[ethyl-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide
• SMILES: CCN(CC1CCC(C(F)(F)F)CC1)c1ncnc(NC[C@@]2(O)CCN(CC(N)=O)C[C@@H]2O)c1F
• InChI: InChI=1S/C22H34F4N6O3/c1-2-32(9-14-3-5-15(6-4-14)22(24,25)26)20-18(23)19(29-13-30-20)28-12-21(35)7-8-31(10-16(21)33)11-17(27)34/h13-16,33,35H,2-12H2,1H3,(H2,27,34)(H,28,29,30)/t14?,15?,16-,21-/m0/s1
• InChIKey: SYFRIFFIVWVYNL-NHQSFPBPSA-N
• XLogP: 1.51
• TPSA: 127.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.55
LogP ≤ 5	1.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[(3S,4S)-4-[[[6-[ethyl-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide (CID 156872302) is 2-[(3S,4S)-4-[[[6-[ethyl-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide.

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

The canonical SMILES for 2-[(3S,4S)-4-[[[6-[ethyl-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide is CCN(CC1CCC(C(F)(F)F)CC1)c1ncnc(NC[C@@]2(O)CCN(CC(N)=O)C[C@@H]2O)c1F.

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

The InChIKey is SYFRIFFIVWVYNL-NHQSFPBPSA-N. The full InChI is InChI=1S/C22H34F4N6O3/c1-2-32(9-14-3-5-15(6-4-14)22(24,25)26)20-18(23)19(29-13-30-20)28-12-21(35)7-8-31(10-16(21)33)11-17(27)34/h13-16,33,35H,2-12H2,1H3,(H2,27,34)(H,28,29,30)/t14?,15?,16-,21-/m0/s1.

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

2-[(3S,4S)-4-[[[6-[ethyl-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide has a molecular weight of 506.55 g/mol, XLogP of 1.51, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,4S)-4-[[[6-[ethyl-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide is sourced from PubChem (CID 156872302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).