N-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)benzamide

C26H24F4N8O — CID 58366905

IUPACN-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)benzamide
SMILESCc1ccc(C(=O)Nc2cc(N3CCN(C)CC3)c(F)c(C(F)(F)F)c2)cc1-n1cc(-c2cncnc2)nn1
InChIInChI=1S/C26H24F4N8O/c1-16-3-4-17(9-22(16)38-14-21(34-35-38)18-12-31-15-32-13-18)25(39)33-19-10-20(26(28,29)30)24(27)23(11-19)37-7-5-36(2)6-8-37/h3-4,9-15H,5-8H2,1-2H3,(H,33,39)
InChIKeyCUYMWRSFTLLXOF-UHFFFAOYSA-N
MW540.53 g/mol
LogP4.19
Rot. Bonds5

About N-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)benzamide

N-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)benzamide (PubChem CID 58366905) has the molecular formula C26H24F4N8O and a molecular weight of 540.53 g/mol. Its IUPAC name is N-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)benzamide.

Molecular Properties

Compound NameN-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)benzamide
PubChem CID58366905
Molecular FormulaC26H24F4N8O
Molecular Weight540.53 g/mol
Exact Mass540.20
IUPAC NameN-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)benzamide
SMILESCc1ccc(C(=O)Nc2cc(N3CCN(C)CC3)c(F)c(C(F)(F)F)c2)cc1-n1cc(-c2cncnc2)nn1
InChIInChI=1S/C26H24F4N8O/c1-16-3-4-17(9-22(16)38-14-21(34-35-38)18-12-31-15-32-13-18)25(39)33-19-10-20(26(28,29)30)24(27)23(11-19)37-7-5-36(2)6-8-37/h3-4,9-15H,5-8H2,1-2H3,(H,33,39)
InChIKeyCUYMWRSFTLLXOF-UHFFFAOYSA-N
XLogP4.19
TPSA92.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.53
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)benzamide?
The IUPAC name of N-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)benzamide (CID 58366905) is N-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)benzamide.
What is the SMILES notation for N-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)benzamide?
The canonical SMILES for N-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)benzamide is Cc1ccc(C(=O)Nc2cc(N3CCN(C)CC3)c(F)c(C(F)(F)F)c2)cc1-n1cc(-c2cncnc2)nn1.
What is the InChIKey of N-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)benzamide?
The InChIKey is CUYMWRSFTLLXOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F4N8O/c1-16-3-4-17(9-22(16)38-14-21(34-35-38)18-12-31-15-32-13-18)25(39)33-19-10-20(26(28,29)30)24(27)23(11-19)37-7-5-36(2)6-8-37/h3-4,9-15H,5-8H2,1-2H3,(H,33,39).
What are the key properties of N-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)benzamide?
N-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)benzamide has a molecular weight of 540.53 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)benzamide is sourced from PubChem (CID 58366905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).