N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-methylphenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

C33H32F6N6O2 — CID 127027669

IUPACN-[5-[(4-ethylpiperazin-1-yl)methyl]-2-methylphenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
SMILESCCN1CCN(Cc2ccc(C)c(NC(=O)c3ccc(Nc4ncc(C(F)(F)F)c(-c5ccc(OC(F)(F)F)cc5)n4)cc3)c2)CC1
InChIInChI=1S/C33H32F6N6O2/c1-3-44-14-16-45(17-15-44)20-22-5-4-21(2)28(18-22)42-30(46)24-6-10-25(11-7-24)41-31-40-19-27(32(34,35)36)29(43-31)23-8-12-26(13-9-23)47-33(37,38)39/h4-13,18-19H,3,14-17,20H2,1-2H3,(H,42,46)(H,40,41,43)
InChIKeyZZFWDIAABHXSLH-UHFFFAOYSA-N
MW658.65 g/mol
LogP7.50
Rot. Bonds9

About N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-methylphenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-methylphenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (PubChem CID 127027669) has the molecular formula C33H32F6N6O2 and a molecular weight of 658.65 g/mol. Its IUPAC name is N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-methylphenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound NameN-[5-[(4-ethylpiperazin-1-yl)methyl]-2-methylphenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
PubChem CID127027669
Molecular FormulaC33H32F6N6O2
Molecular Weight658.65 g/mol
Exact Mass658.25
IUPAC NameN-[5-[(4-ethylpiperazin-1-yl)methyl]-2-methylphenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
SMILESCCN1CCN(Cc2ccc(C)c(NC(=O)c3ccc(Nc4ncc(C(F)(F)F)c(-c5ccc(OC(F)(F)F)cc5)n4)cc3)c2)CC1
InChIInChI=1S/C33H32F6N6O2/c1-3-44-14-16-45(17-15-44)20-22-5-4-21(2)28(18-22)42-30(46)24-6-10-25(11-7-24)41-31-40-19-27(32(34,35)36)29(43-31)23-8-12-26(13-9-23)47-33(37,38)39/h4-13,18-19H,3,14-17,20H2,1-2H3,(H,42,46)(H,40,41,43)
InChIKeyZZFWDIAABHXSLH-UHFFFAOYSA-N
XLogP7.50
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.65
LogP ≤ 57.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-methylphenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The IUPAC name of N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-methylphenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (CID 127027669) is N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-methylphenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-methylphenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-methylphenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is CCN1CCN(Cc2ccc(C)c(NC(=O)c3ccc(Nc4ncc(C(F)(F)F)c(-c5ccc(OC(F)(F)F)cc5)n4)cc3)c2)CC1.
What is the InChIKey of N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-methylphenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The InChIKey is ZZFWDIAABHXSLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F6N6O2/c1-3-44-14-16-45(17-15-44)20-22-5-4-21(2)28(18-22)42-30(46)24-6-10-25(11-7-24)41-31-40-19-27(32(34,35)36)29(43-31)23-8-12-26(13-9-23)47-33(37,38)39/h4-13,18-19H,3,14-17,20H2,1-2H3,(H,42,46)(H,40,41,43).
What are the key properties of N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-methylphenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-methylphenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide has a molecular weight of 658.65 g/mol, XLogP of 7.50, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-methylphenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 127027669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).