6-[[(2-oxopyrrolidin-3-yl)amino]methyl]-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide

C23H20F3N5O3 — CID 118166476

IUPAC6-[[(2-oxopyrrolidin-3-yl)amino]methyl]-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide
SMILESNC(=O)c1cc(CNC2CCNC2=O)nc(-c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)n1
InChIInChI=1S/C23H20F3N5O3/c24-23(25,26)14-3-7-17(8-4-14)34-16-5-1-13(2-6-16)21-30-15(11-19(31-21)20(27)32)12-29-18-9-10-28-22(18)33/h1-8,11,18,29H,9-10,12H2,(H2,27,32)(H,28,33)
InChIKeyRRJCXMNBPXEUMN-UHFFFAOYSA-N
MW471.44 g/mol
LogP3.03
Rot. Bonds7

About 6-[[(2-oxopyrrolidin-3-yl)amino]methyl]-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide

6-[[(2-oxopyrrolidin-3-yl)amino]methyl]-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide (PubChem CID 118166476) has the molecular formula C23H20F3N5O3 and a molecular weight of 471.44 g/mol. Its IUPAC name is 6-[[(2-oxopyrrolidin-3-yl)amino]methyl]-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[[(2-oxopyrrolidin-3-yl)amino]methyl]-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide
PubChem CID118166476
Molecular FormulaC23H20F3N5O3
Molecular Weight471.44 g/mol
Exact Mass471.15
IUPAC Name6-[[(2-oxopyrrolidin-3-yl)amino]methyl]-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide
SMILESNC(=O)c1cc(CNC2CCNC2=O)nc(-c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)n1
InChIInChI=1S/C23H20F3N5O3/c24-23(25,26)14-3-7-17(8-4-14)34-16-5-1-13(2-6-16)21-30-15(11-19(31-21)20(27)32)12-29-18-9-10-28-22(18)33/h1-8,11,18,29H,9-10,12H2,(H2,27,32)(H,28,33)
InChIKeyRRJCXMNBPXEUMN-UHFFFAOYSA-N
XLogP3.03
TPSA119.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.44
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[[(2-oxopyrrolidin-3-yl)amino]methyl]-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide?
The IUPAC name of 6-[[(2-oxopyrrolidin-3-yl)amino]methyl]-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide (CID 118166476) is 6-[[(2-oxopyrrolidin-3-yl)amino]methyl]-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 6-[[(2-oxopyrrolidin-3-yl)amino]methyl]-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide?
The canonical SMILES for 6-[[(2-oxopyrrolidin-3-yl)amino]methyl]-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide is NC(=O)c1cc(CNC2CCNC2=O)nc(-c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)n1.
What is the InChIKey of 6-[[(2-oxopyrrolidin-3-yl)amino]methyl]-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide?
The InChIKey is RRJCXMNBPXEUMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N5O3/c24-23(25,26)14-3-7-17(8-4-14)34-16-5-1-13(2-6-16)21-30-15(11-19(31-21)20(27)32)12-29-18-9-10-28-22(18)33/h1-8,11,18,29H,9-10,12H2,(H2,27,32)(H,28,33).
What are the key properties of 6-[[(2-oxopyrrolidin-3-yl)amino]methyl]-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide?
6-[[(2-oxopyrrolidin-3-yl)amino]methyl]-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide has a molecular weight of 471.44 g/mol, XLogP of 3.03, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(2-oxopyrrolidin-3-yl)amino]methyl]-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 118166476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).