3-N-[1-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-2-hydroxyethyl]piperidine-1,3-dicarboxamide

C26H28F2N6O4 — CID 25195839

About 3-N-[1-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-2-hydroxyethyl]piperidine-1,3-dicarboxamide

3-N-[1-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-2-hydroxyethyl]piperidine-1,3-dicarboxamide (PubChem CID 25195839) has the molecular formula C26H28F2N6O4 and a molecular weight of 526.54 g/mol. Its IUPAC name is 3-N-[1-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-2-hydroxyethyl]piperidine-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 3-N-[1-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-2-hydroxyethyl]piperidine-1,3-dicarboxamide
• PubChem CID: 25195839
• Molecular Formula: C26H28F2N6O4
• Molecular Weight: 526.54 g/mol
• Exact Mass: 526.21
• IUPAC Name: 3-N-[1-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-2-hydroxyethyl]piperidine-1,3-dicarboxamide
• SMILES: NC(=O)N1CCCC(C(=O)NC(CO)c2ccc(Nc3ncc(-c4ccc(OC(F)F)cc4)cn3)cc2)C1
• InChI: InChI=1S/C26H28F2N6O4/c27-24(28)38-21-9-5-16(6-10-21)19-12-30-26(31-13-19)32-20-7-3-17(4-8-20)22(15-35)33-23(36)18-2-1-11-34(14-18)25(29)37/h3-10,12-13,18,22,24,35H,1-2,11,14-15H2,(H2,29,37)(H,33,36)(H,30,31,32)
• InChIKey: QNOPOVHUTFKQQU-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 142.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.54
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-N-[1-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-2-hydroxyethyl]piperidine-1,3-dicarboxamide?

The IUPAC name of 3-N-[1-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-2-hydroxyethyl]piperidine-1,3-dicarboxamide (CID 25195839) is 3-N-[1-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-2-hydroxyethyl]piperidine-1,3-dicarboxamide.

What is the SMILES notation for 3-N-[1-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-2-hydroxyethyl]piperidine-1,3-dicarboxamide?

The canonical SMILES for 3-N-[1-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-2-hydroxyethyl]piperidine-1,3-dicarboxamide is NC(=O)N1CCCC(C(=O)NC(CO)c2ccc(Nc3ncc(-c4ccc(OC(F)F)cc4)cn3)cc2)C1.

What is the InChIKey of 3-N-[1-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-2-hydroxyethyl]piperidine-1,3-dicarboxamide?

The InChIKey is QNOPOVHUTFKQQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2N6O4/c27-24(28)38-21-9-5-16(6-10-21)19-12-30-26(31-13-19)32-20-7-3-17(4-8-20)22(15-35)33-23(36)18-2-1-11-34(14-18)25(29)37/h3-10,12-13,18,22,24,35H,1-2,11,14-15H2,(H2,29,37)(H,33,36)(H,30,31,32).

What are the key properties of 3-N-[1-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-2-hydroxyethyl]piperidine-1,3-dicarboxamide?

3-N-[1-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-2-hydroxyethyl]piperidine-1,3-dicarboxamide has a molecular weight of 526.54 g/mol, XLogP of 3.43, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-[1-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-2-hydroxyethyl]piperidine-1,3-dicarboxamide is sourced from PubChem (CID 25195839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).