2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylphenyl]sulfanyl-N,N-dihexylpropanamide

C29H39ClF3NO2S — CID 154153275

IUPAC2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylphenyl]sulfanyl-N,N-dihexylpropanamide
SMILESCCCCCCN(CCCCCC)C(=O)C(C)Sc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1C
InChIInChI=1S/C29H39ClF3NO2S/c1-5-7-9-11-17-34(18-12-10-8-6-2)28(35)22(4)37-27-20-24(15-13-21(27)3)36-26-16-14-23(19-25(26)30)29(31,32)33/h13-16,19-20,22H,5-12,17-18H2,1-4H3
InChIKeySBEKIJFNZNUGGI-UHFFFAOYSA-N
MW558.15 g/mol
LogP9.93
Rot. Bonds15

About 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylphenyl]sulfanyl-N,N-dihexylpropanamide

2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylphenyl]sulfanyl-N,N-dihexylpropanamide (PubChem CID 154153275) has the molecular formula C29H39ClF3NO2S and a molecular weight of 558.15 g/mol. Its IUPAC name is 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylphenyl]sulfanyl-N,N-dihexylpropanamide.

Molecular Properties

Compound Name2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylphenyl]sulfanyl-N,N-dihexylpropanamide
PubChem CID154153275
Molecular FormulaC29H39ClF3NO2S
Molecular Weight558.15 g/mol
Exact Mass557.23
IUPAC Name2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylphenyl]sulfanyl-N,N-dihexylpropanamide
SMILESCCCCCCN(CCCCCC)C(=O)C(C)Sc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1C
InChIInChI=1S/C29H39ClF3NO2S/c1-5-7-9-11-17-34(18-12-10-8-6-2)28(35)22(4)37-27-20-24(15-13-21(27)3)36-26-16-14-23(19-25(26)30)29(31,32)33/h13-16,19-20,22H,5-12,17-18H2,1-4H3
InChIKeySBEKIJFNZNUGGI-UHFFFAOYSA-N
XLogP9.93
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.15
LogP ≤ 59.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylphenyl]sulfanyl-N,N-dihexylpropanamide 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 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylphenyl]sulfanyl-N,N-dihexylpropanamide?
The IUPAC name of 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylphenyl]sulfanyl-N,N-dihexylpropanamide (CID 154153275) is 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylphenyl]sulfanyl-N,N-dihexylpropanamide.
What is the SMILES notation for 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylphenyl]sulfanyl-N,N-dihexylpropanamide?
The canonical SMILES for 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylphenyl]sulfanyl-N,N-dihexylpropanamide is CCCCCCN(CCCCCC)C(=O)C(C)Sc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1C.
What is the InChIKey of 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylphenyl]sulfanyl-N,N-dihexylpropanamide?
The InChIKey is SBEKIJFNZNUGGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39ClF3NO2S/c1-5-7-9-11-17-34(18-12-10-8-6-2)28(35)22(4)37-27-20-24(15-13-21(27)3)36-26-16-14-23(19-25(26)30)29(31,32)33/h13-16,19-20,22H,5-12,17-18H2,1-4H3.
What are the key properties of 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylphenyl]sulfanyl-N,N-dihexylpropanamide?
2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylphenyl]sulfanyl-N,N-dihexylpropanamide has a molecular weight of 558.15 g/mol, XLogP of 9.93, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylphenyl]sulfanyl-N,N-dihexylpropanamide is sourced from PubChem (CID 154153275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).