DJFPWPGWIXNKHM-UHFFFAOYSA-N

C₃₁H₃₆F₃N₅O₄ — CID 118026789

About DJFPWPGWIXNKHM-UHFFFAOYSA-N

DJFPWPGWIXNKHM-UHFFFAOYSA-N (PubChem CID 118026789) has the molecular formula C₃₁H₃₆F₃N₅O₄ and a molecular weight of 599.65 g/mol. Its IUPAC name is tert-butyl 2-[4-[[4-[2-[2-[2-(methylamino)-2-oxoethyl]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]morpholine-4-carboxylate.

Molecular Properties

• Compound Name: DJFPWPGWIXNKHM-UHFFFAOYSA-N
• PubChem CID: 118026789
• Molecular Formula: C₃₁H₃₆F₃N₅O₄
• Molecular Weight: 599.65 g/mol
• Exact Mass: 599.27
• IUPAC Name: tert-butyl 2-[4-[[4-[2-[2-[2-(methylamino)-2-oxoethyl]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]morpholine-4-carboxylate
• SMILES: CNC(=O)Cc1ccccc1CCc1nc(Nc2ccc(C3CN(C(=O)OC(C)(C)C)CCO3)cc2)ncc1C(F)(F)F
• InChI: InChI=1S/C31H36F3N5O4/c1-30(2,3)43-29(41)39-15-16-42-26(19-39)21-9-12-23(13-10-21)37-28-36-18-24(31(32,33)34)25(38-28)14-11-20-7-5-6-8-22(20)17-27(40)35-4/h5-10,12-13,18,26H,11,14-17,19H2,1-4H3,(H,35,40)(H,36,37,38)
• InChIKey: DJFPWPGWIXNKHM-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 105.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.65
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of DJFPWPGWIXNKHM-UHFFFAOYSA-N?

The IUPAC name of DJFPWPGWIXNKHM-UHFFFAOYSA-N (CID 118026789) is tert-butyl 2-[4-[[4-[2-[2-[2-(methylamino)-2-oxoethyl]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]morpholine-4-carboxylate.

What is the SMILES notation for DJFPWPGWIXNKHM-UHFFFAOYSA-N?

The canonical SMILES for DJFPWPGWIXNKHM-UHFFFAOYSA-N is CNC(=O)Cc1ccccc1CCc1nc(Nc2ccc(C3CN(C(=O)OC(C)(C)C)CCO3)cc2)ncc1C(F)(F)F.

What is the InChIKey of DJFPWPGWIXNKHM-UHFFFAOYSA-N?

The InChIKey is DJFPWPGWIXNKHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F3N5O4/c1-30(2,3)43-29(41)39-15-16-42-26(19-39)21-9-12-23(13-10-21)37-28-36-18-24(31(32,33)34)25(38-28)14-11-20-7-5-6-8-22(20)17-27(40)35-4/h5-10,12-13,18,26H,11,14-17,19H2,1-4H3,(H,35,40)(H,36,37,38).

What are the key properties of DJFPWPGWIXNKHM-UHFFFAOYSA-N?

DJFPWPGWIXNKHM-UHFFFAOYSA-N has a molecular weight of 599.65 g/mol, XLogP of 5.62, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for DJFPWPGWIXNKHM-UHFFFAOYSA-N is sourced from PubChem (CID 118026789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118026789 — identifiers, structure, computed properties (public domain)

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