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

C23H28F4N6O3 — CID 156511788

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

2-[(3S,4R)-4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide (PubChem CID 156511788) has the molecular formula C23H28F4N6O3 and a molecular weight of 512.51 g/mol. Its IUPAC name is 2-[(3S,4R)-4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide.

Molecular Properties

• Compound Name: 2-[(3S,4R)-4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide
• PubChem CID: 156511788
• Molecular Formula: C23H28F4N6O3
• Molecular Weight: 512.51 g/mol
• Exact Mass: 512.22
• IUPAC Name: 2-[(3S,4R)-4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide
• SMILES: NC(=O)CN1CC[C@@](O)(CNc2ncnc(N(Cc3ccc(C(F)(F)F)cc3)C3CC3)c2F)[C@@H](O)C1
• InChI: InChI=1S/C23H28F4N6O3/c24-19-20(29-12-22(36)7-8-32(10-17(22)34)11-18(28)35)30-13-31-21(19)33(16-5-6-16)9-14-1-3-15(4-2-14)23(25,26)27/h1-4,13,16-17,34,36H,5-12H2,(H2,28,35)(H,29,30,31)/t17-,22+/m0/s1
• InChIKey: XZJMOTROTMBERZ-HTAPYJJXSA-N
• XLogP: 1.50
• TPSA: 127.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.51
LogP ≤ 5	1.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[(3S,4R)-4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide (CID 156511788) is 2-[(3S,4R)-4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide.

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

The canonical SMILES for 2-[(3S,4R)-4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide is NC(=O)CN1CC[C@@](O)(CNc2ncnc(N(Cc3ccc(C(F)(F)F)cc3)C3CC3)c2F)[C@@H](O)C1.

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

The InChIKey is XZJMOTROTMBERZ-HTAPYJJXSA-N. The full InChI is InChI=1S/C23H28F4N6O3/c24-19-20(29-12-22(36)7-8-32(10-17(22)34)11-18(28)35)30-13-31-21(19)33(16-5-6-16)9-14-1-3-15(4-2-14)23(25,26)27/h1-4,13,16-17,34,36H,5-12H2,(H2,28,35)(H,29,30,31)/t17-,22+/m0/s1.

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

2-[(3S,4R)-4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide has a molecular weight of 512.51 g/mol, XLogP of 1.50, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,4R)-4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide is sourced from PubChem (CID 156511788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).