4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[2-(2-piperidin-1-ylpyrimidin-5-yl)ethynyl]benzamide

C30H27F3N6O — CID 51037609

IUPAC4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[2-(2-piperidin-1-ylpyrimidin-5-yl)ethynyl]benzamide
SMILESCc1cn(-c2cc(NC(=O)c3ccc(C)c(C#Cc4cnc(N5CCCCC5)nc4)c3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C30H27F3N6O/c1-20-6-8-24(12-23(20)9-7-22-16-34-29(35-17-22)38-10-4-3-5-11-38)28(40)37-26-13-25(30(31,32)33)14-27(15-26)39-18-21(2)36-19-39/h6,8,12-19H,3-5,10-11H2,1-2H3,(H,37,40)
InChIKeyBCUJRVQSIFNOKH-UHFFFAOYSA-N
MW544.58 g/mol
LogP5.94
Rot. Bonds4

About 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[2-(2-piperidin-1-ylpyrimidin-5-yl)ethynyl]benzamide

4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[2-(2-piperidin-1-ylpyrimidin-5-yl)ethynyl]benzamide (PubChem CID 51037609) has the molecular formula C30H27F3N6O and a molecular weight of 544.58 g/mol. Its IUPAC name is 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[2-(2-piperidin-1-ylpyrimidin-5-yl)ethynyl]benzamide.

Molecular Properties

Compound Name4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[2-(2-piperidin-1-ylpyrimidin-5-yl)ethynyl]benzamide
PubChem CID51037609
Molecular FormulaC30H27F3N6O
Molecular Weight544.58 g/mol
Exact Mass544.22
IUPAC Name4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[2-(2-piperidin-1-ylpyrimidin-5-yl)ethynyl]benzamide
SMILESCc1cn(-c2cc(NC(=O)c3ccc(C)c(C#Cc4cnc(N5CCCCC5)nc4)c3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C30H27F3N6O/c1-20-6-8-24(12-23(20)9-7-22-16-34-29(35-17-22)38-10-4-3-5-11-38)28(40)37-26-13-25(30(31,32)33)14-27(15-26)39-18-21(2)36-19-39/h6,8,12-19H,3-5,10-11H2,1-2H3,(H,37,40)
InChIKeyBCUJRVQSIFNOKH-UHFFFAOYSA-N
XLogP5.94
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.58
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[2-(2-piperidin-1-ylpyrimidin-5-yl)ethynyl]benzamide?
The IUPAC name of 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[2-(2-piperidin-1-ylpyrimidin-5-yl)ethynyl]benzamide (CID 51037609) is 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[2-(2-piperidin-1-ylpyrimidin-5-yl)ethynyl]benzamide.
What is the SMILES notation for 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[2-(2-piperidin-1-ylpyrimidin-5-yl)ethynyl]benzamide?
The canonical SMILES for 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[2-(2-piperidin-1-ylpyrimidin-5-yl)ethynyl]benzamide is Cc1cn(-c2cc(NC(=O)c3ccc(C)c(C#Cc4cnc(N5CCCCC5)nc4)c3)cc(C(F)(F)F)c2)cn1.
What is the InChIKey of 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[2-(2-piperidin-1-ylpyrimidin-5-yl)ethynyl]benzamide?
The InChIKey is BCUJRVQSIFNOKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F3N6O/c1-20-6-8-24(12-23(20)9-7-22-16-34-29(35-17-22)38-10-4-3-5-11-38)28(40)37-26-13-25(30(31,32)33)14-27(15-26)39-18-21(2)36-19-39/h6,8,12-19H,3-5,10-11H2,1-2H3,(H,37,40).
What are the key properties of 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[2-(2-piperidin-1-ylpyrimidin-5-yl)ethynyl]benzamide?
4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[2-(2-piperidin-1-ylpyrimidin-5-yl)ethynyl]benzamide has a molecular weight of 544.58 g/mol, XLogP of 5.94, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[2-(2-piperidin-1-ylpyrimidin-5-yl)ethynyl]benzamide is sourced from PubChem (CID 51037609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).