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

C22H19F3N6O3 — CID 118166477

IUPAC6-[(3-oxopiperazin-1-yl)methyl]-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide
SMILESNC(=O)c1cc(CN2CCNC(=O)C2)nc(-c2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)n1
InChIInChI=1S/C22H19F3N6O3/c23-22(24,25)14-3-6-19(28-10-14)34-16-4-1-13(2-5-16)21-29-15(9-17(30-21)20(26)33)11-31-8-7-27-18(32)12-31/h1-6,9-10H,7-8,11-12H2,(H2,26,33)(H,27,32)
InChIKeyLMHFURXZNFCYGR-UHFFFAOYSA-N
MW472.43 g/mol
LogP2.38
Rot. Bonds6

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

6-[(3-oxopiperazin-1-yl)methyl]-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide (PubChem CID 118166477) has the molecular formula C22H19F3N6O3 and a molecular weight of 472.43 g/mol. Its IUPAC name is 6-[(3-oxopiperazin-1-yl)methyl]-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[(3-oxopiperazin-1-yl)methyl]-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide
PubChem CID118166477
Molecular FormulaC22H19F3N6O3
Molecular Weight472.43 g/mol
Exact Mass472.15
IUPAC Name6-[(3-oxopiperazin-1-yl)methyl]-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide
SMILESNC(=O)c1cc(CN2CCNC(=O)C2)nc(-c2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)n1
InChIInChI=1S/C22H19F3N6O3/c23-22(24,25)14-3-6-19(28-10-14)34-16-4-1-13(2-5-16)21-29-15(9-17(30-21)20(26)33)11-31-8-7-27-18(32)12-31/h1-6,9-10H,7-8,11-12H2,(H2,26,33)(H,27,32)
InChIKeyLMHFURXZNFCYGR-UHFFFAOYSA-N
XLogP2.38
TPSA123.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.43
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[(3-oxopiperazin-1-yl)methyl]-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide?
The IUPAC name of 6-[(3-oxopiperazin-1-yl)methyl]-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide (CID 118166477) is 6-[(3-oxopiperazin-1-yl)methyl]-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 6-[(3-oxopiperazin-1-yl)methyl]-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide?
The canonical SMILES for 6-[(3-oxopiperazin-1-yl)methyl]-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide is NC(=O)c1cc(CN2CCNC(=O)C2)nc(-c2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)n1.
What is the InChIKey of 6-[(3-oxopiperazin-1-yl)methyl]-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide?
The InChIKey is LMHFURXZNFCYGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N6O3/c23-22(24,25)14-3-6-19(28-10-14)34-16-4-1-13(2-5-16)21-29-15(9-17(30-21)20(26)33)11-31-8-7-27-18(32)12-31/h1-6,9-10H,7-8,11-12H2,(H2,26,33)(H,27,32).
What are the key properties of 6-[(3-oxopiperazin-1-yl)methyl]-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide?
6-[(3-oxopiperazin-1-yl)methyl]-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide has a molecular weight of 472.43 g/mol, XLogP of 2.38, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-oxopiperazin-1-yl)methyl]-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 118166477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).