6-(2-oxopyrrolidin-3-yl)oxy-2-[4-[2-(pyrrolidin-1-ylmethyl)-4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide

C27H26F3N5O4 — CID 90390177

About 6-(2-oxopyrrolidin-3-yl)oxy-2-[4-[2-(pyrrolidin-1-ylmethyl)-4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide

6-(2-oxopyrrolidin-3-yl)oxy-2-[4-[2-(pyrrolidin-1-ylmethyl)-4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide (PubChem CID 90390177) has the molecular formula C27H26F3N5O4 and a molecular weight of 541.53 g/mol. Its IUPAC name is 6-(2-oxopyrrolidin-3-yl)oxy-2-[4-[2-(pyrrolidin-1-ylmethyl)-4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: 6-(2-oxopyrrolidin-3-yl)oxy-2-[4-[2-(pyrrolidin-1-ylmethyl)-4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide
• PubChem CID: 90390177
• Molecular Formula: C27H26F3N5O4
• Molecular Weight: 541.53 g/mol
• Exact Mass: 541.19
• IUPAC Name: 6-(2-oxopyrrolidin-3-yl)oxy-2-[4-[2-(pyrrolidin-1-ylmethyl)-4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide
• SMILES: NC(=O)c1cc(OC2CCNC2=O)nc(-c2ccc(Oc3ccc(C(F)(F)F)cc3CN3CCCC3)cc2)n1
• InChI: InChI=1S/C27H26F3N5O4/c28-27(29,30)18-5-8-21(17(13-18)15-35-11-1-2-12-35)38-19-6-3-16(4-7-19)25-33-20(24(31)36)14-23(34-25)39-22-9-10-32-26(22)37/h3-8,13-14,22H,1-2,9-12,15H2,(H2,31,36)(H,32,37)
• InChIKey: BCPVMLTUBUSDMS-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 119.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.53
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-(2-oxopyrrolidin-3-yl)oxy-2-[4-[2-(pyrrolidin-1-ylmethyl)-4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide?

The IUPAC name of 6-(2-oxopyrrolidin-3-yl)oxy-2-[4-[2-(pyrrolidin-1-ylmethyl)-4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide (CID 90390177) is 6-(2-oxopyrrolidin-3-yl)oxy-2-[4-[2-(pyrrolidin-1-ylmethyl)-4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide.

What is the SMILES notation for 6-(2-oxopyrrolidin-3-yl)oxy-2-[4-[2-(pyrrolidin-1-ylmethyl)-4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide?

The canonical SMILES for 6-(2-oxopyrrolidin-3-yl)oxy-2-[4-[2-(pyrrolidin-1-ylmethyl)-4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide is NC(=O)c1cc(OC2CCNC2=O)nc(-c2ccc(Oc3ccc(C(F)(F)F)cc3CN3CCCC3)cc2)n1.

What is the InChIKey of 6-(2-oxopyrrolidin-3-yl)oxy-2-[4-[2-(pyrrolidin-1-ylmethyl)-4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide?

The InChIKey is BCPVMLTUBUSDMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N5O4/c28-27(29,30)18-5-8-21(17(13-18)15-35-11-1-2-12-35)38-19-6-3-16(4-7-19)25-33-20(24(31)36)14-23(34-25)39-22-9-10-32-26(22)37/h3-8,13-14,22H,1-2,9-12,15H2,(H2,31,36)(H,32,37).

What are the key properties of 6-(2-oxopyrrolidin-3-yl)oxy-2-[4-[2-(pyrrolidin-1-ylmethyl)-4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide?

6-(2-oxopyrrolidin-3-yl)oxy-2-[4-[2-(pyrrolidin-1-ylmethyl)-4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide has a molecular weight of 541.53 g/mol, XLogP of 3.92, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-oxopyrrolidin-3-yl)oxy-2-[4-[2-(pyrrolidin-1-ylmethyl)-4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 90390177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).