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

C24H36F4N6O2 — CID 164713043

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

2-[(3S,4S)-4-[[[6-[cyclobutyl-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide (PubChem CID 164713043) has the molecular formula C24H36F4N6O2 and a molecular weight of 516.58 g/mol. Its IUPAC name is 2-[(3S,4S)-4-[[[6-[cyclobutyl-[[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-[cyclobutyl-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide
• PubChem CID: 164713043
• Molecular Formula: C24H36F4N6O2
• Molecular Weight: 516.58 g/mol
• Exact Mass: 516.28
• IUPAC Name: 2-[(3S,4S)-4-[[[6-[cyclobutyl-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide
• SMILES: NC(=O)CN1CC[C@@H](CNc2ncnc(N(CC3CCC(C(F)(F)F)CC3)C3CCC3)c2F)[C@H](O)C1
• InChI: InChI=1S/C24H36F4N6O2/c25-21-22(30-10-16-8-9-33(12-19(16)35)13-20(29)36)31-14-32-23(21)34(18-2-1-3-18)11-15-4-6-17(7-5-15)24(26,27)28/h14-19,35H,1-13H2,(H2,29,36)(H,30,31,32)/t15?,16-,17?,19+/m0/s1
• InChIKey: LYLSCIISNXHOGM-FLAMNCDFSA-N
• XLogP: 2.92
• TPSA: 107.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.58
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-4-[[[6-[cyclobutyl-[[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-[cyclobutyl-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide (CID 164713043) is 2-[(3S,4S)-4-[[[6-[cyclobutyl-[[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-[cyclobutyl-[[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-[cyclobutyl-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide is NC(=O)CN1CC[C@@H](CNc2ncnc(N(CC3CCC(C(F)(F)F)CC3)C3CCC3)c2F)[C@H](O)C1.

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

The InChIKey is LYLSCIISNXHOGM-FLAMNCDFSA-N. The full InChI is InChI=1S/C24H36F4N6O2/c25-21-22(30-10-16-8-9-33(12-19(16)35)13-20(29)36)31-14-32-23(21)34(18-2-1-3-18)11-15-4-6-17(7-5-15)24(26,27)28/h14-19,35H,1-13H2,(H2,29,36)(H,30,31,32)/t15?,16-,17?,19+/m0/s1.

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

2-[(3S,4S)-4-[[[6-[cyclobutyl-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide has a molecular weight of 516.58 g/mol, XLogP of 2.92, 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-[cyclobutyl-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide is sourced from PubChem (CID 164713043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).