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

C27H27F3N8O — CID 58366902

IUPACN-[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)benzamide
SMILESCCN1CCN(c2cc(NC(=O)c3ccc(C)c(-n4cc(-c5cncnc5)nn4)c3)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C27H27F3N8O/c1-3-36-6-8-37(9-7-36)23-12-21(27(28,29)30)11-22(13-23)33-26(39)19-5-4-18(2)25(10-19)38-16-24(34-35-38)20-14-31-17-32-15-20/h4-5,10-17H,3,6-9H2,1-2H3,(H,33,39)
InChIKeyQVLYKUCQQOITPJ-UHFFFAOYSA-N
MW536.56 g/mol
LogP4.45
Rot. Bonds6

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

N-[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)benzamide (PubChem CID 58366902) has the molecular formula C27H27F3N8O and a molecular weight of 536.56 g/mol. Its IUPAC name is N-[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)benzamide.

Molecular Properties

Compound NameN-[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)benzamide
PubChem CID58366902
Molecular FormulaC27H27F3N8O
Molecular Weight536.56 g/mol
Exact Mass536.23
IUPAC NameN-[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)benzamide
SMILESCCN1CCN(c2cc(NC(=O)c3ccc(C)c(-n4cc(-c5cncnc5)nn4)c3)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C27H27F3N8O/c1-3-36-6-8-37(9-7-36)23-12-21(27(28,29)30)11-22(13-23)33-26(39)19-5-4-18(2)25(10-19)38-16-24(34-35-38)20-14-31-17-32-15-20/h4-5,10-17H,3,6-9H2,1-2H3,(H,33,39)
InChIKeyQVLYKUCQQOITPJ-UHFFFAOYSA-N
XLogP4.45
TPSA92.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.56
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)benzamide?
The IUPAC name of N-[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)benzamide (CID 58366902) is N-[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)benzamide.
What is the SMILES notation for N-[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)benzamide?
The canonical SMILES for N-[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)benzamide is CCN1CCN(c2cc(NC(=O)c3ccc(C)c(-n4cc(-c5cncnc5)nn4)c3)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of N-[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)benzamide?
The InChIKey is QVLYKUCQQOITPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N8O/c1-3-36-6-8-37(9-7-36)23-12-21(27(28,29)30)11-22(13-23)33-26(39)19-5-4-18(2)25(10-19)38-16-24(34-35-38)20-14-31-17-32-15-20/h4-5,10-17H,3,6-9H2,1-2H3,(H,33,39).
What are the key properties of N-[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)benzamide?
N-[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)benzamide has a molecular weight of 536.56 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)benzamide is sourced from PubChem (CID 58366902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).