methyl 3-[[5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-3-methylbutyl]thiophene-2-carbonyl]amino]propanoate

C29H32F3NO4S — CID 67484996

IUPACmethyl 3-[[5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-3-methylbutyl]thiophene-2-carbonyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)c1ccc(C(CC(C)C)Oc2cc(C)c(-c3ccc(C(F)(F)F)cc3)c(C)c2)s1
InChIInChI=1S/C29H32F3NO4S/c1-17(2)14-23(24-10-11-25(38-24)28(35)33-13-12-26(34)36-5)37-22-15-18(3)27(19(4)16-22)20-6-8-21(9-7-20)29(30,31)32/h6-11,15-17,23H,12-14H2,1-5H3,(H,33,35)
InChIKeyWYVIVGXLIDKMIF-UHFFFAOYSA-N
MW547.64 g/mol
LogP7.51
Rot. Bonds10

About methyl 3-[[5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-3-methylbutyl]thiophene-2-carbonyl]amino]propanoate

methyl 3-[[5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-3-methylbutyl]thiophene-2-carbonyl]amino]propanoate (PubChem CID 67484996) has the molecular formula C29H32F3NO4S and a molecular weight of 547.64 g/mol. Its IUPAC name is methyl 3-[[5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-3-methylbutyl]thiophene-2-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-3-methylbutyl]thiophene-2-carbonyl]amino]propanoate
PubChem CID67484996
Molecular FormulaC29H32F3NO4S
Molecular Weight547.64 g/mol
Exact Mass547.20
IUPAC Namemethyl 3-[[5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-3-methylbutyl]thiophene-2-carbonyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)c1ccc(C(CC(C)C)Oc2cc(C)c(-c3ccc(C(F)(F)F)cc3)c(C)c2)s1
InChIInChI=1S/C29H32F3NO4S/c1-17(2)14-23(24-10-11-25(38-24)28(35)33-13-12-26(34)36-5)37-22-15-18(3)27(19(4)16-22)20-6-8-21(9-7-20)29(30,31)32/h6-11,15-17,23H,12-14H2,1-5H3,(H,33,35)
InChIKeyWYVIVGXLIDKMIF-UHFFFAOYSA-N
XLogP7.51
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.64
LogP ≤ 57.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-3-methylbutyl]thiophene-2-carbonyl]amino]propanoate?
The IUPAC name of methyl 3-[[5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-3-methylbutyl]thiophene-2-carbonyl]amino]propanoate (CID 67484996) is methyl 3-[[5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-3-methylbutyl]thiophene-2-carbonyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-3-methylbutyl]thiophene-2-carbonyl]amino]propanoate?
The canonical SMILES for methyl 3-[[5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-3-methylbutyl]thiophene-2-carbonyl]amino]propanoate is COC(=O)CCNC(=O)c1ccc(C(CC(C)C)Oc2cc(C)c(-c3ccc(C(F)(F)F)cc3)c(C)c2)s1.
What is the InChIKey of methyl 3-[[5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-3-methylbutyl]thiophene-2-carbonyl]amino]propanoate?
The InChIKey is WYVIVGXLIDKMIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3NO4S/c1-17(2)14-23(24-10-11-25(38-24)28(35)33-13-12-26(34)36-5)37-22-15-18(3)27(19(4)16-22)20-6-8-21(9-7-20)29(30,31)32/h6-11,15-17,23H,12-14H2,1-5H3,(H,33,35).
What are the key properties of methyl 3-[[5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-3-methylbutyl]thiophene-2-carbonyl]amino]propanoate?
methyl 3-[[5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-3-methylbutyl]thiophene-2-carbonyl]amino]propanoate has a molecular weight of 547.64 g/mol, XLogP of 7.51, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-3-methylbutyl]thiophene-2-carbonyl]amino]propanoate is sourced from PubChem (CID 67484996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).