1-[4-[[2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]phenyl]cyclopropane-1-carboxylic acid

C25H21F3O3S — CID 22504751

IUPAC1-[4-[[2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]phenyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(c2ccc(SCc3ccccc3OCc3ccc(C(F)(F)F)cc3)cc2)CC1
InChIInChI=1S/C25H21F3O3S/c26-25(27,28)20-7-5-17(6-8-20)15-31-22-4-2-1-3-18(22)16-32-21-11-9-19(10-12-21)24(13-14-24)23(29)30/h1-12H,13-16H2,(H,29,30)
InChIKeyNDNQVZBGTURVJT-UHFFFAOYSA-N
MW458.50 g/mol
LogP6.69
Rot. Bonds8

About 1-[4-[[2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]phenyl]cyclopropane-1-carboxylic acid

1-[4-[[2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 22504751) has the molecular formula C25H21F3O3S and a molecular weight of 458.50 g/mol. Its IUPAC name is 1-[4-[[2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-[[2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]phenyl]cyclopropane-1-carboxylic acid
PubChem CID22504751
Molecular FormulaC25H21F3O3S
Molecular Weight458.50 g/mol
Exact Mass458.12
IUPAC Name1-[4-[[2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]phenyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(c2ccc(SCc3ccccc3OCc3ccc(C(F)(F)F)cc3)cc2)CC1
InChIInChI=1S/C25H21F3O3S/c26-25(27,28)20-7-5-17(6-8-20)15-31-22-4-2-1-3-18(22)16-32-21-11-9-19(10-12-21)24(13-14-24)23(29)30/h1-12H,13-16H2,(H,29,30)
InChIKeyNDNQVZBGTURVJT-UHFFFAOYSA-N
XLogP6.69
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.50
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[4-[[2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]phenyl]cyclopropane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[4-[[2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]phenyl]cyclopropane-1-carboxylic acid (CID 22504751) is 1-[4-[[2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[4-[[2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[4-[[2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]phenyl]cyclopropane-1-carboxylic acid is O=C(O)C1(c2ccc(SCc3ccccc3OCc3ccc(C(F)(F)F)cc3)cc2)CC1.
What is the InChIKey of 1-[4-[[2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is NDNQVZBGTURVJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3O3S/c26-25(27,28)20-7-5-17(6-8-20)15-31-22-4-2-1-3-18(22)16-32-21-11-9-19(10-12-21)24(13-14-24)23(29)30/h1-12H,13-16H2,(H,29,30).
What are the key properties of 1-[4-[[2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]phenyl]cyclopropane-1-carboxylic acid?
1-[4-[[2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 458.50 g/mol, XLogP of 6.69, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 22504751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).