2-[[2-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]acetyl]-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]amino]acetic acid

C26H23F3N4O7 — CID 71722646

About 2-[[2-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]acetyl]-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]amino]acetic acid

2-[[2-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]acetyl]-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]amino]acetic acid (PubChem CID 71722646) has the molecular formula C26H23F3N4O7 and a molecular weight of 560.49 g/mol. Its IUPAC name is 2-[[2-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]acetyl]-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[2-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]acetyl]-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]amino]acetic acid
• PubChem CID: 71722646
• Molecular Formula: C26H23F3N4O7
• Molecular Weight: 560.49 g/mol
• Exact Mass: 560.15
• IUPAC Name: 2-[[2-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]acetyl]-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]amino]acetic acid
• SMILES: O=C(O)CN(CCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Cn1cc(C(F)(F)F)c(=O)[nH]c1=O
• InChI: InChI=1S/C26H23F3N4O7/c27-26(28,29)20-11-33(24(38)31-23(20)37)12-21(34)32(13-22(35)36)10-9-30-25(39)40-14-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19/h1-8,11,19H,9-10,12-14H2,(H,30,39)(H,35,36)(H,31,37,38)
• InChIKey: SOEWPQAICKGNAZ-UHFFFAOYSA-N
• XLogP: 2.01
• TPSA: 150.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.49
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]acetyl]-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]amino]acetic acid?

The IUPAC name of 2-[[2-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]acetyl]-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]amino]acetic acid (CID 71722646) is 2-[[2-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]acetyl]-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]amino]acetic acid.

What is the SMILES notation for 2-[[2-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]acetyl]-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]amino]acetic acid?

The canonical SMILES for 2-[[2-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]acetyl]-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]amino]acetic acid is O=C(O)CN(CCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Cn1cc(C(F)(F)F)c(=O)[nH]c1=O.

What is the InChIKey of 2-[[2-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]acetyl]-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]amino]acetic acid?

The InChIKey is SOEWPQAICKGNAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N4O7/c27-26(28,29)20-11-33(24(38)31-23(20)37)12-21(34)32(13-22(35)36)10-9-30-25(39)40-14-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19/h1-8,11,19H,9-10,12-14H2,(H,30,39)(H,35,36)(H,31,37,38).

What are the key properties of 2-[[2-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]acetyl]-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]amino]acetic acid?

2-[[2-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]acetyl]-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]amino]acetic acid has a molecular weight of 560.49 g/mol, XLogP of 2.01, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]acetyl]-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]amino]acetic acid is sourced from PubChem (CID 71722646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).