N-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-2-[4-(2-methylpyrimidin-4-yl)-3-(trifluoromethyl)phenyl]acetamide

C25H25F3N6O2 — CID 58447882

IUPACN-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-2-[4-(2-methylpyrimidin-4-yl)-3-(trifluoromethyl)phenyl]acetamide
SMILESCC(=O)N1CCN(c2ccc(NC(=O)Cc3ccc(-c4ccnc(C)n4)c(C(F)(F)F)c3)nc2)CC1
InChIInChI=1S/C25H25F3N6O2/c1-16-29-8-7-22(31-16)20-5-3-18(13-21(20)25(26,27)28)14-24(36)32-23-6-4-19(15-30-23)34-11-9-33(10-12-34)17(2)35/h3-8,13,15H,9-12,14H2,1-2H3,(H,30,32,36)
InChIKeyMNLGJICWBBEHIL-UHFFFAOYSA-N
MW498.51 g/mol
LogP3.72
Rot. Bonds5

About N-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-2-[4-(2-methylpyrimidin-4-yl)-3-(trifluoromethyl)phenyl]acetamide

N-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-2-[4-(2-methylpyrimidin-4-yl)-3-(trifluoromethyl)phenyl]acetamide (PubChem CID 58447882) has the molecular formula C25H25F3N6O2 and a molecular weight of 498.51 g/mol. Its IUPAC name is N-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-2-[4-(2-methylpyrimidin-4-yl)-3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-2-[4-(2-methylpyrimidin-4-yl)-3-(trifluoromethyl)phenyl]acetamide
PubChem CID58447882
Molecular FormulaC25H25F3N6O2
Molecular Weight498.51 g/mol
Exact Mass498.20
IUPAC NameN-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-2-[4-(2-methylpyrimidin-4-yl)-3-(trifluoromethyl)phenyl]acetamide
SMILESCC(=O)N1CCN(c2ccc(NC(=O)Cc3ccc(-c4ccnc(C)n4)c(C(F)(F)F)c3)nc2)CC1
InChIInChI=1S/C25H25F3N6O2/c1-16-29-8-7-22(31-16)20-5-3-18(13-21(20)25(26,27)28)14-24(36)32-23-6-4-19(15-30-23)34-11-9-33(10-12-34)17(2)35/h3-8,13,15H,9-12,14H2,1-2H3,(H,30,32,36)
InChIKeyMNLGJICWBBEHIL-UHFFFAOYSA-N
XLogP3.72
TPSA91.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.51
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-2-[4-(2-methylpyrimidin-4-yl)-3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of N-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-2-[4-(2-methylpyrimidin-4-yl)-3-(trifluoromethyl)phenyl]acetamide (CID 58447882) is N-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-2-[4-(2-methylpyrimidin-4-yl)-3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for N-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-2-[4-(2-methylpyrimidin-4-yl)-3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for N-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-2-[4-(2-methylpyrimidin-4-yl)-3-(trifluoromethyl)phenyl]acetamide is CC(=O)N1CCN(c2ccc(NC(=O)Cc3ccc(-c4ccnc(C)n4)c(C(F)(F)F)c3)nc2)CC1.
What is the InChIKey of N-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-2-[4-(2-methylpyrimidin-4-yl)-3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is MNLGJICWBBEHIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N6O2/c1-16-29-8-7-22(31-16)20-5-3-18(13-21(20)25(26,27)28)14-24(36)32-23-6-4-19(15-30-23)34-11-9-33(10-12-34)17(2)35/h3-8,13,15H,9-12,14H2,1-2H3,(H,30,32,36).
What are the key properties of N-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-2-[4-(2-methylpyrimidin-4-yl)-3-(trifluoromethyl)phenyl]acetamide?
N-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-2-[4-(2-methylpyrimidin-4-yl)-3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 498.51 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-2-[4-(2-methylpyrimidin-4-yl)-3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 58447882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).