methyl 2-[4-fluoro-4-[[[5-fluoro-6-[3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]acetate

C24H28F5N5O3 — CID 156515448

About methyl 2-[4-fluoro-4-[[[5-fluoro-6-[3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]acetate

methyl 2-[4-fluoro-4-[[[5-fluoro-6-[3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]acetate (PubChem CID 156515448) has the molecular formula C24H28F5N5O3 and a molecular weight of 529.51 g/mol. Its IUPAC name is methyl 2-[4-fluoro-4-[[[5-fluoro-6-[3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[4-fluoro-4-[[[5-fluoro-6-[3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]acetate
• PubChem CID: 156515448
• Molecular Formula: C24H28F5N5O3
• Molecular Weight: 529.51 g/mol
• Exact Mass: 529.21
• IUPAC Name: methyl 2-[4-fluoro-4-[[[5-fluoro-6-[3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]acetate
• SMILES: COC(=O)CN1CCC(F)(CNc2ncnc(N3CCOCC3c3ccc(C(F)(F)F)cc3)c2F)CC1
• InChI: InChI=1S/C24H28F5N5O3/c1-36-19(35)12-33-8-6-23(26,7-9-33)14-30-21-20(25)22(32-15-31-21)34-10-11-37-13-18(34)16-2-4-17(5-3-16)24(27,28)29/h2-5,15,18H,6-14H2,1H3,(H,30,31,32)
• InChIKey: ZGXAVWAPENDPRP-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 79.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.51
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-fluoro-4-[[[5-fluoro-6-[3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]acetate?

The IUPAC name of methyl 2-[4-fluoro-4-[[[5-fluoro-6-[3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]acetate (CID 156515448) is methyl 2-[4-fluoro-4-[[[5-fluoro-6-[3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]acetate.

What is the SMILES notation for methyl 2-[4-fluoro-4-[[[5-fluoro-6-[3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]acetate?

The canonical SMILES for methyl 2-[4-fluoro-4-[[[5-fluoro-6-[3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]acetate is COC(=O)CN1CCC(F)(CNc2ncnc(N3CCOCC3c3ccc(C(F)(F)F)cc3)c2F)CC1.

What is the InChIKey of methyl 2-[4-fluoro-4-[[[5-fluoro-6-[3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]acetate?

The InChIKey is ZGXAVWAPENDPRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F5N5O3/c1-36-19(35)12-33-8-6-23(26,7-9-33)14-30-21-20(25)22(32-15-31-21)34-10-11-37-13-18(34)16-2-4-17(5-3-16)24(27,28)29/h2-5,15,18H,6-14H2,1H3,(H,30,31,32).

What are the key properties of methyl 2-[4-fluoro-4-[[[5-fluoro-6-[3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]acetate?

methyl 2-[4-fluoro-4-[[[5-fluoro-6-[3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]acetate has a molecular weight of 529.51 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-fluoro-4-[[[5-fluoro-6-[3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]acetate is sourced from PubChem (CID 156515448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).