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

C28H30F3NO4S — CID 68602969

IUPACmethyl 3-[[5-[(1R)-1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-2-methylpropyl]thiophene-2-carbonyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)c1ccc([C@H](Oc2cc(C)c(-c3ccc(C(F)(F)F)cc3)c(C)c2)C(C)C)s1
InChIInChI=1S/C28H30F3NO4S/c1-16(2)26(22-10-11-23(37-22)27(34)32-13-12-24(33)35-5)36-21-14-17(3)25(18(4)15-21)19-6-8-20(9-7-19)28(29,30)31/h6-11,14-16,26H,12-13H2,1-5H3,(H,32,34)/t26-/m1/s1
InChIKeyFBMLACQPWXNBIK-AREMUKBSSA-N
MW533.61 g/mol
LogP7.12
Rot. Bonds9

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

methyl 3-[[5-[(1R)-1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-2-methylpropyl]thiophene-2-carbonyl]amino]propanoate (PubChem CID 68602969) has the molecular formula C28H30F3NO4S and a molecular weight of 533.61 g/mol. Its IUPAC name is methyl 3-[[5-[(1R)-1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-2-methylpropyl]thiophene-2-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[5-[(1R)-1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-2-methylpropyl]thiophene-2-carbonyl]amino]propanoate
PubChem CID68602969
Molecular FormulaC28H30F3NO4S
Molecular Weight533.61 g/mol
Exact Mass533.18
IUPAC Namemethyl 3-[[5-[(1R)-1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-2-methylpropyl]thiophene-2-carbonyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)c1ccc([C@H](Oc2cc(C)c(-c3ccc(C(F)(F)F)cc3)c(C)c2)C(C)C)s1
InChIInChI=1S/C28H30F3NO4S/c1-16(2)26(22-10-11-23(37-22)27(34)32-13-12-24(33)35-5)36-21-14-17(3)25(18(4)15-21)19-6-8-20(9-7-19)28(29,30)31/h6-11,14-16,26H,12-13H2,1-5H3,(H,32,34)/t26-/m1/s1
InChIKeyFBMLACQPWXNBIK-AREMUKBSSA-N
XLogP7.12
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.61
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[[5-[(1R)-1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]ethyl]thiophene-2-carbonyl]amino]propanoate
CID 67486822
methyl 3-[[5-[(1R)-2-methyl-1-[3-methyl-4-[4-(trifluoromethyl)phenyl]phenoxy]propyl]thiophene-2-carbonyl]amino]propanoate
CID 67487017
methyl 3-[[5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-3-methylbutyl]thiophene-2-carbonyl]amino]propanoate
CID 67484996
methyl 3-[[5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]pentyl]thiophene-2-carbonyl]amino]propanoate
CID 59356019
3-[[5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-4,4,4-trifluorobutyl]thiophene-2-carbonyl]amino]propanoic acid
CID 59355922
methyl 3-[[5-[1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]butyl]thiophene-2-carbonyl]amino]propanoate
CID 59355991
methyl 3-[[5-[(1R)-1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]sulfanylpentyl]thiophene-2-carbonyl]amino]propanoate
CID 67486830
3-[[5-[1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]-2-methylpropyl]thiophene-2-carbonyl]amino]-2-hydroxypropanoic acid
CID 59355954
methyl 3-[[5-[1-[4-(4-tert-butylphenyl)-3,5-dimethylphenyl]sulfanylethyl]thiophene-2-carbonyl]amino]propanoate
CID 59355959
methyl 3-[[4-[1-[3,5-dimethyl-4-(4-propan-2-ylphenyl)phenoxy]-2-methylpropyl]benzoyl]amino]propanoate
CID 67153561
3-[[5-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]sulfanylthiophene-2-carbonyl]amino]propanoic acid
CID 162603931
3-[[5-[3-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-2-methylpropyl]thiophene-2-carbonyl]amino]propanoic acid
CID 67484565

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-[(1R)-1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-2-methylpropyl]thiophene-2-carbonyl]amino]propanoate?
The IUPAC name of methyl 3-[[5-[(1R)-1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-2-methylpropyl]thiophene-2-carbonyl]amino]propanoate (CID 68602969) is methyl 3-[[5-[(1R)-1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-2-methylpropyl]thiophene-2-carbonyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[5-[(1R)-1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-2-methylpropyl]thiophene-2-carbonyl]amino]propanoate?
The canonical SMILES for methyl 3-[[5-[(1R)-1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-2-methylpropyl]thiophene-2-carbonyl]amino]propanoate is COC(=O)CCNC(=O)c1ccc([C@H](Oc2cc(C)c(-c3ccc(C(F)(F)F)cc3)c(C)c2)C(C)C)s1.
What is the InChIKey of methyl 3-[[5-[(1R)-1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-2-methylpropyl]thiophene-2-carbonyl]amino]propanoate?
The InChIKey is FBMLACQPWXNBIK-AREMUKBSSA-N. The full InChI is InChI=1S/C28H30F3NO4S/c1-16(2)26(22-10-11-23(37-22)27(34)32-13-12-24(33)35-5)36-21-14-17(3)25(18(4)15-21)19-6-8-20(9-7-19)28(29,30)31/h6-11,14-16,26H,12-13H2,1-5H3,(H,32,34)/t26-/m1/s1.
What are the key properties of methyl 3-[[5-[(1R)-1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-2-methylpropyl]thiophene-2-carbonyl]amino]propanoate?
methyl 3-[[5-[(1R)-1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-2-methylpropyl]thiophene-2-carbonyl]amino]propanoate has a molecular weight of 533.61 g/mol, XLogP of 7.12, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5-[(1R)-1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-2-methylpropyl]thiophene-2-carbonyl]amino]propanoate is sourced from PubChem (CID 68602969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).