1-N,3-N,5-N-tris[2-[4-(trifluoromethyl)anilino]phenyl]benzene-1,3,5-tricarboxamide

C48H33F9N6O3 — CID 90291612

IUPAC1-N,3-N,5-N-tris[2-[4-(trifluoromethyl)anilino]phenyl]benzene-1,3,5-tricarboxamide
SMILESO=C(Nc1ccccc1Nc1ccc(C(F)(F)F)cc1)c1cc(C(=O)Nc2ccccc2Nc2ccc(C(F)(F)F)cc2)cc(C(=O)Nc2ccccc2Nc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C48H33F9N6O3/c49-46(50,51)31-13-19-34(20-14-31)58-37-7-1-4-10-40(37)61-43(64)28-25-29(44(65)62-41-11-5-2-8-38(41)59-35-21-15-32(16-22-35)47(52,53)54)27-30(26-28)45(66)63-42-12-6-3-9-39(42)60-36-23-17-33(18-24-36)48(55,56)57/h1-27,58-60H,(H,61,64)(H,62,65)(H,63,66)
InChIKeySZWQVUVIMGWUFL-UHFFFAOYSA-N
MW912.81 g/mol
LogP13.73
Rot. Bonds12

About 1-N,3-N,5-N-tris[2-[4-(trifluoromethyl)anilino]phenyl]benzene-1,3,5-tricarboxamide

1-N,3-N,5-N-tris[2-[4-(trifluoromethyl)anilino]phenyl]benzene-1,3,5-tricarboxamide (PubChem CID 90291612) has the molecular formula C48H33F9N6O3 and a molecular weight of 912.81 g/mol. Its IUPAC name is 1-N,3-N,5-N-tris[2-[4-(trifluoromethyl)anilino]phenyl]benzene-1,3,5-tricarboxamide.

Molecular Properties

Compound Name1-N,3-N,5-N-tris[2-[4-(trifluoromethyl)anilino]phenyl]benzene-1,3,5-tricarboxamide
PubChem CID90291612
Molecular FormulaC48H33F9N6O3
Molecular Weight912.81 g/mol
Exact Mass912.25
IUPAC Name1-N,3-N,5-N-tris[2-[4-(trifluoromethyl)anilino]phenyl]benzene-1,3,5-tricarboxamide
SMILESO=C(Nc1ccccc1Nc1ccc(C(F)(F)F)cc1)c1cc(C(=O)Nc2ccccc2Nc2ccc(C(F)(F)F)cc2)cc(C(=O)Nc2ccccc2Nc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C48H33F9N6O3/c49-46(50,51)31-13-19-34(20-14-31)58-37-7-1-4-10-40(37)61-43(64)28-25-29(44(65)62-41-11-5-2-8-38(41)59-35-21-15-32(16-22-35)47(52,53)54)27-30(26-28)45(66)63-42-12-6-3-9-39(42)60-36-23-17-33(18-24-36)48(55,56)57/h1-27,58-60H,(H,61,64)(H,62,65)(H,63,66)
InChIKeySZWQVUVIMGWUFL-UHFFFAOYSA-N
XLogP13.73
TPSA123.39 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500912.81
LogP ≤ 513.73
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[(2,2,2-trifluoroacetyl)amino]phenyl]-4-(trifluoromethyl)benzamide
CID 108933525
3-fluoro-N-[2-[[4-(trifluoromethyl)benzoyl]amino]phenyl]benzamide
CID 1207911
4-bromo-N-[2-(4-bromoanilino)phenyl]benzamide
CID 70803763
N-(2-methylphenyl)-5-[4-(trifluoromethyl)anilino]pyridine-3-carboxamide
CID 109241688
N-(2-chlorophenyl)-5-[4-(trifluoromethyl)anilino]pyridine-3-carboxamide
CID 109244388
N-(2-chlorophenyl)-2-[4-(trifluoromethyl)anilino]pyrimidine-5-carboxamide
CID 109268616
2-[4-(trifluoromethyl)anilino]benzamide
CID 71461991
N-(2-methylphenyl)-4-[2-nitro-4-(trifluoromethyl)anilino]benzamide
CID 143133205
N-(2-cyanophenyl)-4-(trifluoromethyl)benzamide
CID 9115538
4-oxo-4-[2-[[4-(trifluoromethyl)benzoyl]amino]anilino]butanoate
CID 2192276
4-chloro-N-[2-(4-methylanilino)phenyl]benzamide
CID 108767264
N-(2-carbamoylphenyl)-3,5-bis(trifluoromethyl)benzamide
CID 60592332

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N,5-N-tris[2-[4-(trifluoromethyl)anilino]phenyl]benzene-1,3,5-tricarboxamide?
The IUPAC name of 1-N,3-N,5-N-tris[2-[4-(trifluoromethyl)anilino]phenyl]benzene-1,3,5-tricarboxamide (CID 90291612) is 1-N,3-N,5-N-tris[2-[4-(trifluoromethyl)anilino]phenyl]benzene-1,3,5-tricarboxamide.
What is the SMILES notation for 1-N,3-N,5-N-tris[2-[4-(trifluoromethyl)anilino]phenyl]benzene-1,3,5-tricarboxamide?
The canonical SMILES for 1-N,3-N,5-N-tris[2-[4-(trifluoromethyl)anilino]phenyl]benzene-1,3,5-tricarboxamide is O=C(Nc1ccccc1Nc1ccc(C(F)(F)F)cc1)c1cc(C(=O)Nc2ccccc2Nc2ccc(C(F)(F)F)cc2)cc(C(=O)Nc2ccccc2Nc2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of 1-N,3-N,5-N-tris[2-[4-(trifluoromethyl)anilino]phenyl]benzene-1,3,5-tricarboxamide?
The InChIKey is SZWQVUVIMGWUFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H33F9N6O3/c49-46(50,51)31-13-19-34(20-14-31)58-37-7-1-4-10-40(37)61-43(64)28-25-29(44(65)62-41-11-5-2-8-38(41)59-35-21-15-32(16-22-35)47(52,53)54)27-30(26-28)45(66)63-42-12-6-3-9-39(42)60-36-23-17-33(18-24-36)48(55,56)57/h1-27,58-60H,(H,61,64)(H,62,65)(H,63,66).
What are the key properties of 1-N,3-N,5-N-tris[2-[4-(trifluoromethyl)anilino]phenyl]benzene-1,3,5-tricarboxamide?
1-N,3-N,5-N-tris[2-[4-(trifluoromethyl)anilino]phenyl]benzene-1,3,5-tricarboxamide has a molecular weight of 912.81 g/mol, XLogP of 13.73, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N,5-N-tris[2-[4-(trifluoromethyl)anilino]phenyl]benzene-1,3,5-tricarboxamide is sourced from PubChem (CID 90291612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).