2-[4-[5-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-1,3,4-thiadiazol-2-yl]-3-methylphenyl]cyclopropane-1-carboxylic acid

C22H16F3N3O3S — CID 11641137

IUPAC2-[4-[5-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-1,3,4-thiadiazol-2-yl]-3-methylphenyl]cyclopropane-1-carboxylic acid
SMILESCc1cc(C2CC2C(=O)O)ccc1-c1nnc(-c2ccc(OCC(F)(F)F)c(C#N)c2)s1
InChIInChI=1S/C22H16F3N3O3S/c1-11-6-12(16-8-17(16)21(29)30)2-4-15(11)20-28-27-19(32-20)13-3-5-18(14(7-13)9-26)31-10-22(23,24)25/h2-7,16-17H,8,10H2,1H3,(H,29,30)
InChIKeyXEOBQPCDTDGJBO-UHFFFAOYSA-N
MW459.45 g/mol
LogP5.18
Rot. Bonds6

About 2-[4-[5-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-1,3,4-thiadiazol-2-yl]-3-methylphenyl]cyclopropane-1-carboxylic acid

2-[4-[5-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-1,3,4-thiadiazol-2-yl]-3-methylphenyl]cyclopropane-1-carboxylic acid (PubChem CID 11641137) has the molecular formula C22H16F3N3O3S and a molecular weight of 459.45 g/mol. Its IUPAC name is 2-[4-[5-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-1,3,4-thiadiazol-2-yl]-3-methylphenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[4-[5-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-1,3,4-thiadiazol-2-yl]-3-methylphenyl]cyclopropane-1-carboxylic acid
PubChem CID11641137
Molecular FormulaC22H16F3N3O3S
Molecular Weight459.45 g/mol
Exact Mass459.09
IUPAC Name2-[4-[5-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-1,3,4-thiadiazol-2-yl]-3-methylphenyl]cyclopropane-1-carboxylic acid
SMILESCc1cc(C2CC2C(=O)O)ccc1-c1nnc(-c2ccc(OCC(F)(F)F)c(C#N)c2)s1
InChIInChI=1S/C22H16F3N3O3S/c1-11-6-12(16-8-17(16)21(29)30)2-4-15(11)20-28-27-19(32-20)13-3-5-18(14(7-13)9-26)31-10-22(23,24)25/h2-7,16-17H,8,10H2,1H3,(H,29,30)
InChIKeyXEOBQPCDTDGJBO-UHFFFAOYSA-N
XLogP5.18
TPSA96.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.45
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-1,3,4-thiadiazol-2-yl]-3-methylphenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[4-[5-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-1,3,4-thiadiazol-2-yl]-3-methylphenyl]cyclopropane-1-carboxylic acid (CID 11641137) is 2-[4-[5-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-1,3,4-thiadiazol-2-yl]-3-methylphenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[4-[5-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-1,3,4-thiadiazol-2-yl]-3-methylphenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[4-[5-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-1,3,4-thiadiazol-2-yl]-3-methylphenyl]cyclopropane-1-carboxylic acid is Cc1cc(C2CC2C(=O)O)ccc1-c1nnc(-c2ccc(OCC(F)(F)F)c(C#N)c2)s1.
What is the InChIKey of 2-[4-[5-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-1,3,4-thiadiazol-2-yl]-3-methylphenyl]cyclopropane-1-carboxylic acid?
The InChIKey is XEOBQPCDTDGJBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N3O3S/c1-11-6-12(16-8-17(16)21(29)30)2-4-15(11)20-28-27-19(32-20)13-3-5-18(14(7-13)9-26)31-10-22(23,24)25/h2-7,16-17H,8,10H2,1H3,(H,29,30).
What are the key properties of 2-[4-[5-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-1,3,4-thiadiazol-2-yl]-3-methylphenyl]cyclopropane-1-carboxylic acid?
2-[4-[5-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-1,3,4-thiadiazol-2-yl]-3-methylphenyl]cyclopropane-1-carboxylic acid has a molecular weight of 459.45 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-1,3,4-thiadiazol-2-yl]-3-methylphenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 11641137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).