3-benzylsulfanyl-N-carbamoyl-N-[2-[4-(trifluoromethoxy)anilino]ethyl]propanamide

C20H22F3N3O3S — CID 173171885

IUPAC3-benzylsulfanyl-N-carbamoyl-N-[2-[4-(trifluoromethoxy)anilino]ethyl]propanamide
SMILESNC(=O)N(CCNc1ccc(OC(F)(F)F)cc1)C(=O)CCSCc1ccccc1
InChIInChI=1S/C20H22F3N3O3S/c21-20(22,23)29-17-8-6-16(7-9-17)25-11-12-26(19(24)28)18(27)10-13-30-14-15-4-2-1-3-5-15/h1-9,25H,10-14H2,(H2,24,28)
InChIKeyWXQXRPRELVRYIG-UHFFFAOYSA-N
MW441.48 g/mol
LogP4.23
Rot. Bonds10

About 3-benzylsulfanyl-N-carbamoyl-N-[2-[4-(trifluoromethoxy)anilino]ethyl]propanamide

3-benzylsulfanyl-N-carbamoyl-N-[2-[4-(trifluoromethoxy)anilino]ethyl]propanamide (PubChem CID 173171885) has the molecular formula C20H22F3N3O3S and a molecular weight of 441.48 g/mol. Its IUPAC name is 3-benzylsulfanyl-N-carbamoyl-N-[2-[4-(trifluoromethoxy)anilino]ethyl]propanamide.

Molecular Properties

Compound Name3-benzylsulfanyl-N-carbamoyl-N-[2-[4-(trifluoromethoxy)anilino]ethyl]propanamide
PubChem CID173171885
Molecular FormulaC20H22F3N3O3S
Molecular Weight441.48 g/mol
Exact Mass441.13
IUPAC Name3-benzylsulfanyl-N-carbamoyl-N-[2-[4-(trifluoromethoxy)anilino]ethyl]propanamide
SMILESNC(=O)N(CCNc1ccc(OC(F)(F)F)cc1)C(=O)CCSCc1ccccc1
InChIInChI=1S/C20H22F3N3O3S/c21-20(22,23)29-17-8-6-16(7-9-17)25-11-12-26(19(24)28)18(27)10-13-30-14-15-4-2-1-3-5-15/h1-9,25H,10-14H2,(H2,24,28)
InChIKeyWXQXRPRELVRYIG-UHFFFAOYSA-N
XLogP4.23
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.48
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-N-carbamoyl-N-[2-[4-(trifluoromethoxy)anilino]ethyl]propanamide?
The IUPAC name of 3-benzylsulfanyl-N-carbamoyl-N-[2-[4-(trifluoromethoxy)anilino]ethyl]propanamide (CID 173171885) is 3-benzylsulfanyl-N-carbamoyl-N-[2-[4-(trifluoromethoxy)anilino]ethyl]propanamide.
What is the SMILES notation for 3-benzylsulfanyl-N-carbamoyl-N-[2-[4-(trifluoromethoxy)anilino]ethyl]propanamide?
The canonical SMILES for 3-benzylsulfanyl-N-carbamoyl-N-[2-[4-(trifluoromethoxy)anilino]ethyl]propanamide is NC(=O)N(CCNc1ccc(OC(F)(F)F)cc1)C(=O)CCSCc1ccccc1.
What is the InChIKey of 3-benzylsulfanyl-N-carbamoyl-N-[2-[4-(trifluoromethoxy)anilino]ethyl]propanamide?
The InChIKey is WXQXRPRELVRYIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3O3S/c21-20(22,23)29-17-8-6-16(7-9-17)25-11-12-26(19(24)28)18(27)10-13-30-14-15-4-2-1-3-5-15/h1-9,25H,10-14H2,(H2,24,28).
What are the key properties of 3-benzylsulfanyl-N-carbamoyl-N-[2-[4-(trifluoromethoxy)anilino]ethyl]propanamide?
3-benzylsulfanyl-N-carbamoyl-N-[2-[4-(trifluoromethoxy)anilino]ethyl]propanamide has a molecular weight of 441.48 g/mol, XLogP of 4.23, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-N-carbamoyl-N-[2-[4-(trifluoromethoxy)anilino]ethyl]propanamide is sourced from PubChem (CID 173171885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).