N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]-3-(trifluoromethyl)benzamide

C26H23F3N6O — CID 5087166

IUPACN-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]-3-(trifluoromethyl)benzamide
SMILESCc1cc(N2CCN(c3ncccn3)CC2)nc2ccc(NC(=O)c3cccc(C(F)(F)F)c3)cc12
InChIInChI=1S/C26H23F3N6O/c1-17-14-23(34-10-12-35(13-11-34)25-30-8-3-9-31-25)33-22-7-6-20(16-21(17)22)32-24(36)18-4-2-5-19(15-18)26(27,28)29/h2-9,14-16H,10-13H2,1H3,(H,32,36)
InChIKeyABNFHZBXNAAMLR-UHFFFAOYSA-N
MW492.51 g/mol
LogP4.93
Rot. Bonds4

About N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]-3-(trifluoromethyl)benzamide

N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]-3-(trifluoromethyl)benzamide (PubChem CID 5087166) has the molecular formula C26H23F3N6O and a molecular weight of 492.51 g/mol. Its IUPAC name is N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]-3-(trifluoromethyl)benzamide
PubChem CID5087166
Molecular FormulaC26H23F3N6O
Molecular Weight492.51 g/mol
Exact Mass492.19
IUPAC NameN-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]-3-(trifluoromethyl)benzamide
SMILESCc1cc(N2CCN(c3ncccn3)CC2)nc2ccc(NC(=O)c3cccc(C(F)(F)F)c3)cc12
InChIInChI=1S/C26H23F3N6O/c1-17-14-23(34-10-12-35(13-11-34)25-30-8-3-9-31-25)33-22-7-6-20(16-21(17)22)32-24(36)18-4-2-5-19(15-18)26(27,28)29/h2-9,14-16H,10-13H2,1H3,(H,32,36)
InChIKeyABNFHZBXNAAMLR-UHFFFAOYSA-N
XLogP4.93
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.51
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]-3-(trifluoromethyl)benzamide (CID 5087166) is N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]-3-(trifluoromethyl)benzamide is Cc1cc(N2CCN(c3ncccn3)CC2)nc2ccc(NC(=O)c3cccc(C(F)(F)F)c3)cc12.
What is the InChIKey of N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is ABNFHZBXNAAMLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N6O/c1-17-14-23(34-10-12-35(13-11-34)25-30-8-3-9-31-25)33-22-7-6-20(16-21(17)22)32-24(36)18-4-2-5-19(15-18)26(27,28)29/h2-9,14-16H,10-13H2,1H3,(H,32,36).
What are the key properties of N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]-3-(trifluoromethyl)benzamide?
N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 492.51 g/mol, XLogP of 4.93, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 5087166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).