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

C26H26F3N5O2 — CID 58447713

IUPACN-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-2-[4-(2-methyl-4-pyridinyl)-3-(trifluoromethyl)phenyl]acetamide
SMILESCC(=O)N1CCN(c2ccc(NC(=O)Cc3ccc(-c4ccnc(C)c4)c(C(F)(F)F)c3)nc2)CC1
InChIInChI=1S/C26H26F3N5O2/c1-17-13-20(7-8-30-17)22-5-3-19(14-23(22)26(27,28)29)15-25(36)32-24-6-4-21(16-31-24)34-11-9-33(10-12-34)18(2)35/h3-8,13-14,16H,9-12,15H2,1-2H3,(H,31,32,36)
InChIKeyBRKNSTGQCBZUSK-UHFFFAOYSA-N
MW497.52 g/mol
LogP4.32
Rot. Bonds5

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

N-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-2-[4-(2-methyl-4-pyridinyl)-3-(trifluoromethyl)phenyl]acetamide (PubChem CID 58447713) has the molecular formula C26H26F3N5O2 and a molecular weight of 497.52 g/mol. Its IUPAC name is N-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-2-[4-(2-methyl-4-pyridinyl)-3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-2-[4-(2-methyl-4-pyridinyl)-3-(trifluoromethyl)phenyl]acetamide
PubChem CID58447713
Molecular FormulaC26H26F3N5O2
Molecular Weight497.52 g/mol
Exact Mass497.20
IUPAC NameN-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-2-[4-(2-methyl-4-pyridinyl)-3-(trifluoromethyl)phenyl]acetamide
SMILESCC(=O)N1CCN(c2ccc(NC(=O)Cc3ccc(-c4ccnc(C)c4)c(C(F)(F)F)c3)nc2)CC1
InChIInChI=1S/C26H26F3N5O2/c1-17-13-20(7-8-30-17)22-5-3-19(14-23(22)26(27,28)29)15-25(36)32-24-6-4-21(16-31-24)34-11-9-33(10-12-34)18(2)35/h3-8,13-14,16H,9-12,15H2,1-2H3,(H,31,32,36)
InChIKeyBRKNSTGQCBZUSK-UHFFFAOYSA-N
XLogP4.32
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.52
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-2-[4-(2-methyl-4-pyridinyl)-3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of N-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-2-[4-(2-methyl-4-pyridinyl)-3-(trifluoromethyl)phenyl]acetamide (CID 58447713) is N-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-2-[4-(2-methyl-4-pyridinyl)-3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for N-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-2-[4-(2-methyl-4-pyridinyl)-3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for N-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-2-[4-(2-methyl-4-pyridinyl)-3-(trifluoromethyl)phenyl]acetamide is CC(=O)N1CCN(c2ccc(NC(=O)Cc3ccc(-c4ccnc(C)c4)c(C(F)(F)F)c3)nc2)CC1.
What is the InChIKey of N-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-2-[4-(2-methyl-4-pyridinyl)-3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is BRKNSTGQCBZUSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N5O2/c1-17-13-20(7-8-30-17)22-5-3-19(14-23(22)26(27,28)29)15-25(36)32-24-6-4-21(16-31-24)34-11-9-33(10-12-34)18(2)35/h3-8,13-14,16H,9-12,15H2,1-2H3,(H,31,32,36).
What are the key properties of N-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-2-[4-(2-methyl-4-pyridinyl)-3-(trifluoromethyl)phenyl]acetamide?
N-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-2-[4-(2-methyl-4-pyridinyl)-3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 497.52 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-2-[4-(2-methyl-4-pyridinyl)-3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 58447713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).