6-[(2,2-dimethyl-3-oxopiperazin-1-yl)methyl]-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide

C24H23F3N6O3 — CID 118166486

IUPAC6-[(2,2-dimethyl-3-oxopiperazin-1-yl)methyl]-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide
SMILESCC1(C)C(=O)NCCN1Cc1cc(C(N)=O)nc(-c2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)n1
InChIInChI=1S/C24H23F3N6O3/c1-23(2)22(35)29-9-10-33(23)13-16-11-18(20(28)34)32-21(31-16)14-3-6-17(7-4-14)36-19-8-5-15(12-30-19)24(25,26)27/h3-8,11-12H,9-10,13H2,1-2H3,(H2,28,34)(H,29,35)
InChIKeyVDAOYDNVGAENCD-UHFFFAOYSA-N
MW500.48 g/mol
LogP3.16
Rot. Bonds6

About 6-[(2,2-dimethyl-3-oxopiperazin-1-yl)methyl]-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide

6-[(2,2-dimethyl-3-oxopiperazin-1-yl)methyl]-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide (PubChem CID 118166486) has the molecular formula C24H23F3N6O3 and a molecular weight of 500.48 g/mol. Its IUPAC name is 6-[(2,2-dimethyl-3-oxopiperazin-1-yl)methyl]-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[(2,2-dimethyl-3-oxopiperazin-1-yl)methyl]-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide
PubChem CID118166486
Molecular FormulaC24H23F3N6O3
Molecular Weight500.48 g/mol
Exact Mass500.18
IUPAC Name6-[(2,2-dimethyl-3-oxopiperazin-1-yl)methyl]-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide
SMILESCC1(C)C(=O)NCCN1Cc1cc(C(N)=O)nc(-c2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)n1
InChIInChI=1S/C24H23F3N6O3/c1-23(2)22(35)29-9-10-33(23)13-16-11-18(20(28)34)32-21(31-16)14-3-6-17(7-4-14)36-19-8-5-15(12-30-19)24(25,26)27/h3-8,11-12H,9-10,13H2,1-2H3,(H2,28,34)(H,29,35)
InChIKeyVDAOYDNVGAENCD-UHFFFAOYSA-N
XLogP3.16
TPSA123.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.48
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[(2,2-dimethyl-3-oxopiperazin-1-yl)methyl]-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide?
The IUPAC name of 6-[(2,2-dimethyl-3-oxopiperazin-1-yl)methyl]-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide (CID 118166486) is 6-[(2,2-dimethyl-3-oxopiperazin-1-yl)methyl]-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 6-[(2,2-dimethyl-3-oxopiperazin-1-yl)methyl]-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide?
The canonical SMILES for 6-[(2,2-dimethyl-3-oxopiperazin-1-yl)methyl]-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide is CC1(C)C(=O)NCCN1Cc1cc(C(N)=O)nc(-c2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)n1.
What is the InChIKey of 6-[(2,2-dimethyl-3-oxopiperazin-1-yl)methyl]-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide?
The InChIKey is VDAOYDNVGAENCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N6O3/c1-23(2)22(35)29-9-10-33(23)13-16-11-18(20(28)34)32-21(31-16)14-3-6-17(7-4-14)36-19-8-5-15(12-30-19)24(25,26)27/h3-8,11-12H,9-10,13H2,1-2H3,(H2,28,34)(H,29,35).
What are the key properties of 6-[(2,2-dimethyl-3-oxopiperazin-1-yl)methyl]-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide?
6-[(2,2-dimethyl-3-oxopiperazin-1-yl)methyl]-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide has a molecular weight of 500.48 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2,2-dimethyl-3-oxopiperazin-1-yl)methyl]-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 118166486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).