1-[4-(2-aminoethylsulfanyl)-2-methoxy-5-(trifluoromethyl)phenyl]-3-[2-methoxy-4-propylsulfanyl-5-(trifluoromethyl)phenyl]propan-2-one

C24H27F6NO3S2 — CID 159853489

IUPAC1-[4-(2-aminoethylsulfanyl)-2-methoxy-5-(trifluoromethyl)phenyl]-3-[2-methoxy-4-propylsulfanyl-5-(trifluoromethyl)phenyl]propan-2-one
SMILESCCCSc1cc(OC)c(CC(=O)Cc2cc(C(F)(F)F)c(SCCN)cc2OC)cc1C(F)(F)F
InChIInChI=1S/C24H27F6NO3S2/c1-4-6-35-21-12-19(33-2)14(10-17(21)23(25,26)27)8-16(32)9-15-11-18(24(28,29)30)22(36-7-5-31)13-20(15)34-3/h10-13H,4-9,31H2,1-3H3
InChIKeyRXELABJLWGAACS-UHFFFAOYSA-N
MW555.61 g/mol
LogP6.65
Rot. Bonds12

About 1-[4-(2-aminoethylsulfanyl)-2-methoxy-5-(trifluoromethyl)phenyl]-3-[2-methoxy-4-propylsulfanyl-5-(trifluoromethyl)phenyl]propan-2-one

1-[4-(2-aminoethylsulfanyl)-2-methoxy-5-(trifluoromethyl)phenyl]-3-[2-methoxy-4-propylsulfanyl-5-(trifluoromethyl)phenyl]propan-2-one (PubChem CID 159853489) has the molecular formula C24H27F6NO3S2 and a molecular weight of 555.61 g/mol. Its IUPAC name is 1-[4-(2-aminoethylsulfanyl)-2-methoxy-5-(trifluoromethyl)phenyl]-3-[2-methoxy-4-propylsulfanyl-5-(trifluoromethyl)phenyl]propan-2-one.

Molecular Properties

Compound Name1-[4-(2-aminoethylsulfanyl)-2-methoxy-5-(trifluoromethyl)phenyl]-3-[2-methoxy-4-propylsulfanyl-5-(trifluoromethyl)phenyl]propan-2-one
PubChem CID159853489
Molecular FormulaC24H27F6NO3S2
Molecular Weight555.61 g/mol
Exact Mass555.13
IUPAC Name1-[4-(2-aminoethylsulfanyl)-2-methoxy-5-(trifluoromethyl)phenyl]-3-[2-methoxy-4-propylsulfanyl-5-(trifluoromethyl)phenyl]propan-2-one
SMILESCCCSc1cc(OC)c(CC(=O)Cc2cc(C(F)(F)F)c(SCCN)cc2OC)cc1C(F)(F)F
InChIInChI=1S/C24H27F6NO3S2/c1-4-6-35-21-12-19(33-2)14(10-17(21)23(25,26)27)8-16(32)9-15-11-18(24(28,29)30)22(36-7-5-31)13-20(15)34-3/h10-13H,4-9,31H2,1-3H3
InChIKeyRXELABJLWGAACS-UHFFFAOYSA-N
XLogP6.65
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.61
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-aminoethylsulfanyl)-2-methoxy-5-(trifluoromethyl)phenyl]-3-[2-methoxy-4-propylsulfanyl-5-(trifluoromethyl)phenyl]propan-2-one?
The IUPAC name of 1-[4-(2-aminoethylsulfanyl)-2-methoxy-5-(trifluoromethyl)phenyl]-3-[2-methoxy-4-propylsulfanyl-5-(trifluoromethyl)phenyl]propan-2-one (CID 159853489) is 1-[4-(2-aminoethylsulfanyl)-2-methoxy-5-(trifluoromethyl)phenyl]-3-[2-methoxy-4-propylsulfanyl-5-(trifluoromethyl)phenyl]propan-2-one.
What is the SMILES notation for 1-[4-(2-aminoethylsulfanyl)-2-methoxy-5-(trifluoromethyl)phenyl]-3-[2-methoxy-4-propylsulfanyl-5-(trifluoromethyl)phenyl]propan-2-one?
The canonical SMILES for 1-[4-(2-aminoethylsulfanyl)-2-methoxy-5-(trifluoromethyl)phenyl]-3-[2-methoxy-4-propylsulfanyl-5-(trifluoromethyl)phenyl]propan-2-one is CCCSc1cc(OC)c(CC(=O)Cc2cc(C(F)(F)F)c(SCCN)cc2OC)cc1C(F)(F)F.
What is the InChIKey of 1-[4-(2-aminoethylsulfanyl)-2-methoxy-5-(trifluoromethyl)phenyl]-3-[2-methoxy-4-propylsulfanyl-5-(trifluoromethyl)phenyl]propan-2-one?
The InChIKey is RXELABJLWGAACS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F6NO3S2/c1-4-6-35-21-12-19(33-2)14(10-17(21)23(25,26)27)8-16(32)9-15-11-18(24(28,29)30)22(36-7-5-31)13-20(15)34-3/h10-13H,4-9,31H2,1-3H3.
What are the key properties of 1-[4-(2-aminoethylsulfanyl)-2-methoxy-5-(trifluoromethyl)phenyl]-3-[2-methoxy-4-propylsulfanyl-5-(trifluoromethyl)phenyl]propan-2-one?
1-[4-(2-aminoethylsulfanyl)-2-methoxy-5-(trifluoromethyl)phenyl]-3-[2-methoxy-4-propylsulfanyl-5-(trifluoromethyl)phenyl]propan-2-one has a molecular weight of 555.61 g/mol, XLogP of 6.65, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-aminoethylsulfanyl)-2-methoxy-5-(trifluoromethyl)phenyl]-3-[2-methoxy-4-propylsulfanyl-5-(trifluoromethyl)phenyl]propan-2-one is sourced from PubChem (CID 159853489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).