4-N-(2-methylhexan-2-yl)-1-N-[4-[4-(2-methylpentan-2-yl)-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]benzene-1,4-dicarboxamide

C35H40F6N2O2 — CID 170010313

IUPAC4-N-(2-methylhexan-2-yl)-1-N-[4-[4-(2-methylpentan-2-yl)-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]benzene-1,4-dicarboxamide
SMILESCCCCC(C)(C)NC(=O)c1ccc(C(=O)Nc2ccc(-c3ccc(C(C)(C)CCC)cc3C(F)(F)F)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C35H40F6N2O2/c1-7-9-19-33(5,6)43-31(45)23-12-10-22(11-13-23)30(44)42-25-15-17-27(29(21-25)35(39,40)41)26-16-14-24(32(3,4)18-8-2)20-28(26)34(36,37)38/h10-17,20-21H,7-9,18-19H2,1-6H3,(H,42,44)(H,43,45)
InChIKeyROWAUADFTGIODX-UHFFFAOYSA-N
MW634.71 g/mol
LogP10.42
Rot. Bonds11

About 4-N-(2-methylhexan-2-yl)-1-N-[4-[4-(2-methylpentan-2-yl)-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]benzene-1,4-dicarboxamide

4-N-(2-methylhexan-2-yl)-1-N-[4-[4-(2-methylpentan-2-yl)-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]benzene-1,4-dicarboxamide (PubChem CID 170010313) has the molecular formula C35H40F6N2O2 and a molecular weight of 634.71 g/mol. Its IUPAC name is 4-N-(2-methylhexan-2-yl)-1-N-[4-[4-(2-methylpentan-2-yl)-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]benzene-1,4-dicarboxamide.

Molecular Properties

Compound Name4-N-(2-methylhexan-2-yl)-1-N-[4-[4-(2-methylpentan-2-yl)-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]benzene-1,4-dicarboxamide
PubChem CID170010313
Molecular FormulaC35H40F6N2O2
Molecular Weight634.71 g/mol
Exact Mass634.30
IUPAC Name4-N-(2-methylhexan-2-yl)-1-N-[4-[4-(2-methylpentan-2-yl)-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]benzene-1,4-dicarboxamide
SMILESCCCCC(C)(C)NC(=O)c1ccc(C(=O)Nc2ccc(-c3ccc(C(C)(C)CCC)cc3C(F)(F)F)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C35H40F6N2O2/c1-7-9-19-33(5,6)43-31(45)23-12-10-22(11-13-23)30(44)42-25-15-17-27(29(21-25)35(39,40)41)26-16-14-24(32(3,4)18-8-2)20-28(26)34(36,37)38/h10-17,20-21H,7-9,18-19H2,1-6H3,(H,42,44)(H,43,45)
InChIKeyROWAUADFTGIODX-UHFFFAOYSA-N
XLogP10.42
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.71
LogP ≤ 510.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-N-(2-methylhexan-2-yl)-1-N-[4-[4-(2-methylpentan-2-yl)-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]benzene-1,4-dicarboxamide?
The IUPAC name of 4-N-(2-methylhexan-2-yl)-1-N-[4-[4-(2-methylpentan-2-yl)-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]benzene-1,4-dicarboxamide (CID 170010313) is 4-N-(2-methylhexan-2-yl)-1-N-[4-[4-(2-methylpentan-2-yl)-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]benzene-1,4-dicarboxamide.
What is the SMILES notation for 4-N-(2-methylhexan-2-yl)-1-N-[4-[4-(2-methylpentan-2-yl)-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]benzene-1,4-dicarboxamide?
The canonical SMILES for 4-N-(2-methylhexan-2-yl)-1-N-[4-[4-(2-methylpentan-2-yl)-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]benzene-1,4-dicarboxamide is CCCCC(C)(C)NC(=O)c1ccc(C(=O)Nc2ccc(-c3ccc(C(C)(C)CCC)cc3C(F)(F)F)c(C(F)(F)F)c2)cc1.
What is the InChIKey of 4-N-(2-methylhexan-2-yl)-1-N-[4-[4-(2-methylpentan-2-yl)-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]benzene-1,4-dicarboxamide?
The InChIKey is ROWAUADFTGIODX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40F6N2O2/c1-7-9-19-33(5,6)43-31(45)23-12-10-22(11-13-23)30(44)42-25-15-17-27(29(21-25)35(39,40)41)26-16-14-24(32(3,4)18-8-2)20-28(26)34(36,37)38/h10-17,20-21H,7-9,18-19H2,1-6H3,(H,42,44)(H,43,45).
What are the key properties of 4-N-(2-methylhexan-2-yl)-1-N-[4-[4-(2-methylpentan-2-yl)-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]benzene-1,4-dicarboxamide?
4-N-(2-methylhexan-2-yl)-1-N-[4-[4-(2-methylpentan-2-yl)-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]benzene-1,4-dicarboxamide has a molecular weight of 634.71 g/mol, XLogP of 10.42, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2-methylhexan-2-yl)-1-N-[4-[4-(2-methylpentan-2-yl)-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]benzene-1,4-dicarboxamide is sourced from PubChem (CID 170010313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).