methyl 2-[2-ethyl-3-fluoro-5-[4-[[[5-(trifluoromethyl)furan-2-yl]methyl-[(2,4,6-trimethylphenyl)methyl]amino]methyl]phenyl]phenyl]sulfanylacetate

C34H35F4NO3S — CID 146701997

IUPACmethyl 2-[2-ethyl-3-fluoro-5-[4-[[[5-(trifluoromethyl)furan-2-yl]methyl-[(2,4,6-trimethylphenyl)methyl]amino]methyl]phenyl]phenyl]sulfanylacetate
SMILESCCc1c(F)cc(-c2ccc(CN(Cc3ccc(C(F)(F)F)o3)Cc3c(C)cc(C)cc3C)cc2)cc1SCC(=O)OC
InChIInChI=1S/C34H35F4NO3S/c1-6-28-30(35)15-26(16-31(28)43-20-33(40)41-5)25-9-7-24(8-10-25)17-39(18-27-11-12-32(42-27)34(36,37)38)19-29-22(3)13-21(2)14-23(29)4/h7-16H,6,17-20H2,1-5H3
InChIKeyQWALNKLLAUDTDZ-UHFFFAOYSA-N
MW613.72 g/mol
LogP9.06
Rot. Bonds11

About methyl 2-[2-ethyl-3-fluoro-5-[4-[[[5-(trifluoromethyl)furan-2-yl]methyl-[(2,4,6-trimethylphenyl)methyl]amino]methyl]phenyl]phenyl]sulfanylacetate

methyl 2-[2-ethyl-3-fluoro-5-[4-[[[5-(trifluoromethyl)furan-2-yl]methyl-[(2,4,6-trimethylphenyl)methyl]amino]methyl]phenyl]phenyl]sulfanylacetate (PubChem CID 146701997) has the molecular formula C34H35F4NO3S and a molecular weight of 613.72 g/mol. Its IUPAC name is methyl 2-[2-ethyl-3-fluoro-5-[4-[[[5-(trifluoromethyl)furan-2-yl]methyl-[(2,4,6-trimethylphenyl)methyl]amino]methyl]phenyl]phenyl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[2-ethyl-3-fluoro-5-[4-[[[5-(trifluoromethyl)furan-2-yl]methyl-[(2,4,6-trimethylphenyl)methyl]amino]methyl]phenyl]phenyl]sulfanylacetate
PubChem CID146701997
Molecular FormulaC34H35F4NO3S
Molecular Weight613.72 g/mol
Exact Mass613.23
IUPAC Namemethyl 2-[2-ethyl-3-fluoro-5-[4-[[[5-(trifluoromethyl)furan-2-yl]methyl-[(2,4,6-trimethylphenyl)methyl]amino]methyl]phenyl]phenyl]sulfanylacetate
SMILESCCc1c(F)cc(-c2ccc(CN(Cc3ccc(C(F)(F)F)o3)Cc3c(C)cc(C)cc3C)cc2)cc1SCC(=O)OC
InChIInChI=1S/C34H35F4NO3S/c1-6-28-30(35)15-26(16-31(28)43-20-33(40)41-5)25-9-7-24(8-10-25)17-39(18-27-11-12-32(42-27)34(36,37)38)19-29-22(3)13-21(2)14-23(29)4/h7-16H,6,17-20H2,1-5H3
InChIKeyQWALNKLLAUDTDZ-UHFFFAOYSA-N
XLogP9.06
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.72
LogP ≤ 59.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-ethyl-3-fluoro-5-[4-[[[5-(trifluoromethyl)furan-2-yl]methyl-[(2,4,6-trimethylphenyl)methyl]amino]methyl]phenyl]phenyl]sulfanylacetate?
The IUPAC name of methyl 2-[2-ethyl-3-fluoro-5-[4-[[[5-(trifluoromethyl)furan-2-yl]methyl-[(2,4,6-trimethylphenyl)methyl]amino]methyl]phenyl]phenyl]sulfanylacetate (CID 146701997) is methyl 2-[2-ethyl-3-fluoro-5-[4-[[[5-(trifluoromethyl)furan-2-yl]methyl-[(2,4,6-trimethylphenyl)methyl]amino]methyl]phenyl]phenyl]sulfanylacetate.
What is the SMILES notation for methyl 2-[2-ethyl-3-fluoro-5-[4-[[[5-(trifluoromethyl)furan-2-yl]methyl-[(2,4,6-trimethylphenyl)methyl]amino]methyl]phenyl]phenyl]sulfanylacetate?
The canonical SMILES for methyl 2-[2-ethyl-3-fluoro-5-[4-[[[5-(trifluoromethyl)furan-2-yl]methyl-[(2,4,6-trimethylphenyl)methyl]amino]methyl]phenyl]phenyl]sulfanylacetate is CCc1c(F)cc(-c2ccc(CN(Cc3ccc(C(F)(F)F)o3)Cc3c(C)cc(C)cc3C)cc2)cc1SCC(=O)OC.
What is the InChIKey of methyl 2-[2-ethyl-3-fluoro-5-[4-[[[5-(trifluoromethyl)furan-2-yl]methyl-[(2,4,6-trimethylphenyl)methyl]amino]methyl]phenyl]phenyl]sulfanylacetate?
The InChIKey is QWALNKLLAUDTDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35F4NO3S/c1-6-28-30(35)15-26(16-31(28)43-20-33(40)41-5)25-9-7-24(8-10-25)17-39(18-27-11-12-32(42-27)34(36,37)38)19-29-22(3)13-21(2)14-23(29)4/h7-16H,6,17-20H2,1-5H3.
What are the key properties of methyl 2-[2-ethyl-3-fluoro-5-[4-[[[5-(trifluoromethyl)furan-2-yl]methyl-[(2,4,6-trimethylphenyl)methyl]amino]methyl]phenyl]phenyl]sulfanylacetate?
methyl 2-[2-ethyl-3-fluoro-5-[4-[[[5-(trifluoromethyl)furan-2-yl]methyl-[(2,4,6-trimethylphenyl)methyl]amino]methyl]phenyl]phenyl]sulfanylacetate has a molecular weight of 613.72 g/mol, XLogP of 9.06, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-ethyl-3-fluoro-5-[4-[[[5-(trifluoromethyl)furan-2-yl]methyl-[(2,4,6-trimethylphenyl)methyl]amino]methyl]phenyl]phenyl]sulfanylacetate is sourced from PubChem (CID 146701997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).