2-[5-[4-[2-methyl-1-[3-nitro-4-[[5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]methyl]phenyl]propan-2-yl]phenyl]-1,3,4-thiadiazol-2-yl]aniline

C34H27F3N6O2S2 — CID 177007623

IUPAC2-[5-[4-[2-methyl-1-[3-nitro-4-[[5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]methyl]phenyl]propan-2-yl]phenyl]-1,3,4-thiadiazol-2-yl]aniline
SMILESCC(C)(Cc1ccc(Cc2nnc(-c3ccc(C(F)(F)F)cc3)s2)c([N+](=O)[O-])c1)c1ccc(-c2nnc(-c3ccccc3N)s2)cc1
InChIInChI=1S/C34H27F3N6O2S2/c1-33(2,24-13-9-22(10-14-24)31-41-42-32(47-31)26-5-3-4-6-27(26)38)19-20-7-8-23(28(17-20)43(44)45)18-29-39-40-30(46-29)21-11-15-25(16-12-21)34(35,36)37/h3-17H,18-19,38H2,1-2H3
InChIKeyUAJHUOUWAFXDMP-UHFFFAOYSA-N
MW672.76 g/mol
LogP9.01
Rot. Bonds9

About 2-[5-[4-[2-methyl-1-[3-nitro-4-[[5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]methyl]phenyl]propan-2-yl]phenyl]-1,3,4-thiadiazol-2-yl]aniline

2-[5-[4-[2-methyl-1-[3-nitro-4-[[5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]methyl]phenyl]propan-2-yl]phenyl]-1,3,4-thiadiazol-2-yl]aniline (PubChem CID 177007623) has the molecular formula C34H27F3N6O2S2 and a molecular weight of 672.76 g/mol. Its IUPAC name is 2-[5-[4-[2-methyl-1-[3-nitro-4-[[5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]methyl]phenyl]propan-2-yl]phenyl]-1,3,4-thiadiazol-2-yl]aniline.

Molecular Properties

Compound Name2-[5-[4-[2-methyl-1-[3-nitro-4-[[5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]methyl]phenyl]propan-2-yl]phenyl]-1,3,4-thiadiazol-2-yl]aniline
PubChem CID177007623
Molecular FormulaC34H27F3N6O2S2
Molecular Weight672.76 g/mol
Exact Mass672.16
IUPAC Name2-[5-[4-[2-methyl-1-[3-nitro-4-[[5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]methyl]phenyl]propan-2-yl]phenyl]-1,3,4-thiadiazol-2-yl]aniline
SMILESCC(C)(Cc1ccc(Cc2nnc(-c3ccc(C(F)(F)F)cc3)s2)c([N+](=O)[O-])c1)c1ccc(-c2nnc(-c3ccccc3N)s2)cc1
InChIInChI=1S/C34H27F3N6O2S2/c1-33(2,24-13-9-22(10-14-24)31-41-42-32(47-31)26-5-3-4-6-27(26)38)19-20-7-8-23(28(17-20)43(44)45)18-29-39-40-30(46-29)21-11-15-25(16-12-21)34(35,36)37/h3-17H,18-19,38H2,1-2H3
InChIKeyUAJHUOUWAFXDMP-UHFFFAOYSA-N
XLogP9.01
TPSA120.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.76
LogP ≤ 59.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[5-[4-[2-methyl-1-[3-nitro-4-[[5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]methyl]phenyl]propan-2-yl]phenyl]-1,3,4-thiadiazol-2-yl]aniline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-[2-methyl-1-[3-nitro-4-[[5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]methyl]phenyl]propan-2-yl]phenyl]-1,3,4-thiadiazol-2-yl]aniline?
The IUPAC name of 2-[5-[4-[2-methyl-1-[3-nitro-4-[[5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]methyl]phenyl]propan-2-yl]phenyl]-1,3,4-thiadiazol-2-yl]aniline (CID 177007623) is 2-[5-[4-[2-methyl-1-[3-nitro-4-[[5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]methyl]phenyl]propan-2-yl]phenyl]-1,3,4-thiadiazol-2-yl]aniline.
What is the SMILES notation for 2-[5-[4-[2-methyl-1-[3-nitro-4-[[5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]methyl]phenyl]propan-2-yl]phenyl]-1,3,4-thiadiazol-2-yl]aniline?
The canonical SMILES for 2-[5-[4-[2-methyl-1-[3-nitro-4-[[5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]methyl]phenyl]propan-2-yl]phenyl]-1,3,4-thiadiazol-2-yl]aniline is CC(C)(Cc1ccc(Cc2nnc(-c3ccc(C(F)(F)F)cc3)s2)c([N+](=O)[O-])c1)c1ccc(-c2nnc(-c3ccccc3N)s2)cc1.
What is the InChIKey of 2-[5-[4-[2-methyl-1-[3-nitro-4-[[5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]methyl]phenyl]propan-2-yl]phenyl]-1,3,4-thiadiazol-2-yl]aniline?
The InChIKey is UAJHUOUWAFXDMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27F3N6O2S2/c1-33(2,24-13-9-22(10-14-24)31-41-42-32(47-31)26-5-3-4-6-27(26)38)19-20-7-8-23(28(17-20)43(44)45)18-29-39-40-30(46-29)21-11-15-25(16-12-21)34(35,36)37/h3-17H,18-19,38H2,1-2H3.
What are the key properties of 2-[5-[4-[2-methyl-1-[3-nitro-4-[[5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]methyl]phenyl]propan-2-yl]phenyl]-1,3,4-thiadiazol-2-yl]aniline?
2-[5-[4-[2-methyl-1-[3-nitro-4-[[5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]methyl]phenyl]propan-2-yl]phenyl]-1,3,4-thiadiazol-2-yl]aniline has a molecular weight of 672.76 g/mol, XLogP of 9.01, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-[2-methyl-1-[3-nitro-4-[[5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]methyl]phenyl]propan-2-yl]phenyl]-1,3,4-thiadiazol-2-yl]aniline is sourced from PubChem (CID 177007623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).