6-[(2,2-dimethyl-3-oxopiperazin-1-yl)methyl]-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide

C25H24F3N5O3 — CID 118166512

IUPAC6-[(2,2-dimethyl-3-oxopiperazin-1-yl)methyl]-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide
SMILESCC1(C)C(=O)NCCN1Cc1cc(C(N)=O)nc(-c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)n1
InChIInChI=1S/C25H24F3N5O3/c1-24(2)23(35)30-11-12-33(24)14-17-13-20(21(29)34)32-22(31-17)15-3-7-18(8-4-15)36-19-9-5-16(6-10-19)25(26,27)28/h3-10,13H,11-12,14H2,1-2H3,(H2,29,34)(H,30,35)
InChIKeyMLAOQFRTJRMMER-UHFFFAOYSA-N
MW499.49 g/mol
LogP3.76
Rot. Bonds6

About 6-[(2,2-dimethyl-3-oxopiperazin-1-yl)methyl]-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide

6-[(2,2-dimethyl-3-oxopiperazin-1-yl)methyl]-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide (PubChem CID 118166512) has the molecular formula C25H24F3N5O3 and a molecular weight of 499.49 g/mol. Its IUPAC name is 6-[(2,2-dimethyl-3-oxopiperazin-1-yl)methyl]-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[(2,2-dimethyl-3-oxopiperazin-1-yl)methyl]-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide
PubChem CID118166512
Molecular FormulaC25H24F3N5O3
Molecular Weight499.49 g/mol
Exact Mass499.18
IUPAC Name6-[(2,2-dimethyl-3-oxopiperazin-1-yl)methyl]-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide
SMILESCC1(C)C(=O)NCCN1Cc1cc(C(N)=O)nc(-c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)n1
InChIInChI=1S/C25H24F3N5O3/c1-24(2)23(35)30-11-12-33(24)14-17-13-20(21(29)34)32-22(31-17)15-3-7-18(8-4-15)36-19-9-5-16(6-10-19)25(26,27)28/h3-10,13H,11-12,14H2,1-2H3,(H2,29,34)(H,30,35)
InChIKeyMLAOQFRTJRMMER-UHFFFAOYSA-N
XLogP3.76
TPSA110.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.49
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[(2,2-dimethyl-3-oxopiperazin-1-yl)methyl]-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide?
The IUPAC name of 6-[(2,2-dimethyl-3-oxopiperazin-1-yl)methyl]-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide (CID 118166512) is 6-[(2,2-dimethyl-3-oxopiperazin-1-yl)methyl]-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 6-[(2,2-dimethyl-3-oxopiperazin-1-yl)methyl]-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide?
The canonical SMILES for 6-[(2,2-dimethyl-3-oxopiperazin-1-yl)methyl]-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide is CC1(C)C(=O)NCCN1Cc1cc(C(N)=O)nc(-c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)n1.
What is the InChIKey of 6-[(2,2-dimethyl-3-oxopiperazin-1-yl)methyl]-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide?
The InChIKey is MLAOQFRTJRMMER-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N5O3/c1-24(2)23(35)30-11-12-33(24)14-17-13-20(21(29)34)32-22(31-17)15-3-7-18(8-4-15)36-19-9-5-16(6-10-19)25(26,27)28/h3-10,13H,11-12,14H2,1-2H3,(H2,29,34)(H,30,35).
What are the key properties of 6-[(2,2-dimethyl-3-oxopiperazin-1-yl)methyl]-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide?
6-[(2,2-dimethyl-3-oxopiperazin-1-yl)methyl]-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide has a molecular weight of 499.49 g/mol, XLogP of 3.76, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2,2-dimethyl-3-oxopiperazin-1-yl)methyl]-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 118166512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).