N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-3,5-bis(trifluoromethyl)benzamide

C18H11F6N3OS — CID 134132618

IUPACN-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-3,5-bis(trifluoromethyl)benzamide
SMILESCc1ccc(-c2nnc(NC(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)s2)cc1
InChIInChI=1S/C18H11F6N3OS/c1-9-2-4-10(5-3-9)15-26-27-16(29-15)25-14(28)11-6-12(17(19,20)21)8-13(7-11)18(22,23)24/h2-8H,1H3,(H,25,27,28)
InChIKeyGXUIYBYJVQAEEJ-UHFFFAOYSA-N
MW431.36 g/mol
LogP5.80
Rot. Bonds3

About N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-3,5-bis(trifluoromethyl)benzamide

N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-3,5-bis(trifluoromethyl)benzamide (PubChem CID 134132618) has the molecular formula C18H11F6N3OS and a molecular weight of 431.36 g/mol. Its IUPAC name is N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-3,5-bis(trifluoromethyl)benzamide
PubChem CID134132618
Molecular FormulaC18H11F6N3OS
Molecular Weight431.36 g/mol
Exact Mass431.05
IUPAC NameN-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-3,5-bis(trifluoromethyl)benzamide
SMILESCc1ccc(-c2nnc(NC(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)s2)cc1
InChIInChI=1S/C18H11F6N3OS/c1-9-2-4-10(5-3-9)15-26-27-16(29-15)25-14(28)11-6-12(17(19,20)21)8-13(7-11)18(22,23)24/h2-8H,1H3,(H,25,27,28)
InChIKeyGXUIYBYJVQAEEJ-UHFFFAOYSA-N
XLogP5.80
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.36
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-3,5-bis(trifluoromethyl)benzamide?
The IUPAC name of N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-3,5-bis(trifluoromethyl)benzamide (CID 134132618) is N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-3,5-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-3,5-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-3,5-bis(trifluoromethyl)benzamide is Cc1ccc(-c2nnc(NC(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)s2)cc1.
What is the InChIKey of N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-3,5-bis(trifluoromethyl)benzamide?
The InChIKey is GXUIYBYJVQAEEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F6N3OS/c1-9-2-4-10(5-3-9)15-26-27-16(29-15)25-14(28)11-6-12(17(19,20)21)8-13(7-11)18(22,23)24/h2-8H,1H3,(H,25,27,28).
What are the key properties of N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-3,5-bis(trifluoromethyl)benzamide?
N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 431.36 g/mol, XLogP of 5.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 134132618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).