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

C24H32F4N6O2 — CID 156511773

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

2-[(3S,4S)-4-[[[6-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]-2-methylpropanamide (PubChem CID 156511773) has the molecular formula C24H32F4N6O2 and a molecular weight of 512.55 g/mol. Its IUPAC name is 2-[(3S,4S)-4-[[[6-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]-2-methylpropanamide.

Molecular Properties

• Compound Name: 2-[(3S,4S)-4-[[[6-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]-2-methylpropanamide
• PubChem CID: 156511773
• Molecular Formula: C24H32F4N6O2
• Molecular Weight: 512.55 g/mol
• Exact Mass: 512.25
• IUPAC Name: 2-[(3S,4S)-4-[[[6-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]-2-methylpropanamide
• SMILES: CCN(Cc1ccc(C(F)(F)F)cc1)c1ncnc(NC[C@@H]2CCN(C(C)(C)C(N)=O)C[C@H]2O)c1F
• InChI: InChI=1S/C24H32F4N6O2/c1-4-33(12-15-5-7-17(8-6-15)24(26,27)28)21-19(25)20(31-14-32-21)30-11-16-9-10-34(13-18(16)35)23(2,3)22(29)36/h5-8,14,16,18,35H,4,9-13H2,1-3H3,(H2,29,36)(H,30,31,32)/t16-,18+/m0/s1
• InChIKey: PQRWVUIEJYNURD-FUHWJXTLSA-N
• XLogP: 3.02
• 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	512.55
LogP ≤ 5	3.02
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-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]-2-methylpropanamide?

The IUPAC name of 2-[(3S,4S)-4-[[[6-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]-2-methylpropanamide (CID 156511773) is 2-[(3S,4S)-4-[[[6-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]-2-methylpropanamide.

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

The canonical SMILES for 2-[(3S,4S)-4-[[[6-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]-2-methylpropanamide is CCN(Cc1ccc(C(F)(F)F)cc1)c1ncnc(NC[C@@H]2CCN(C(C)(C)C(N)=O)C[C@H]2O)c1F.

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

The InChIKey is PQRWVUIEJYNURD-FUHWJXTLSA-N. The full InChI is InChI=1S/C24H32F4N6O2/c1-4-33(12-15-5-7-17(8-6-15)24(26,27)28)21-19(25)20(31-14-32-21)30-11-16-9-10-34(13-18(16)35)23(2,3)22(29)36/h5-8,14,16,18,35H,4,9-13H2,1-3H3,(H2,29,36)(H,30,31,32)/t16-,18+/m0/s1.

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

2-[(3S,4S)-4-[[[6-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]-2-methylpropanamide has a molecular weight of 512.55 g/mol, XLogP of 3.02, 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-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]-2-methylpropanamide is sourced from PubChem (CID 156511773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).