methyl 4-[(1S)-1-[[2,5-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]thiophene-3-carbonyl]amino]ethyl]benzoate

C25H24F3NO3S — CID 24953975

IUPACmethyl 4-[(1S)-1-[[2,5-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]thiophene-3-carbonyl]amino]ethyl]benzoate
SMILESCOC(=O)c1ccc([C@H](C)NC(=O)c2c(C)sc(C)c2Cc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C25H24F3NO3S/c1-14(18-7-9-19(10-8-18)24(31)32-4)29-23(30)22-16(3)33-15(2)21(22)13-17-5-11-20(12-6-17)25(26,27)28/h5-12,14H,13H2,1-4H3,(H,29,30)/t14-/m0/s1
InChIKeyAVNIWLIUFKHFKN-AWEZNQCLSA-N
MW475.53 g/mol
LogP6.25
Rot. Bonds6

About methyl 4-[(1S)-1-[[2,5-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]thiophene-3-carbonyl]amino]ethyl]benzoate

methyl 4-[(1S)-1-[[2,5-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]thiophene-3-carbonyl]amino]ethyl]benzoate (PubChem CID 24953975) has the molecular formula C25H24F3NO3S and a molecular weight of 475.53 g/mol. Its IUPAC name is methyl 4-[(1S)-1-[[2,5-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]thiophene-3-carbonyl]amino]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1S)-1-[[2,5-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]thiophene-3-carbonyl]amino]ethyl]benzoate
PubChem CID24953975
Molecular FormulaC25H24F3NO3S
Molecular Weight475.53 g/mol
Exact Mass475.14
IUPAC Namemethyl 4-[(1S)-1-[[2,5-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]thiophene-3-carbonyl]amino]ethyl]benzoate
SMILESCOC(=O)c1ccc([C@H](C)NC(=O)c2c(C)sc(C)c2Cc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C25H24F3NO3S/c1-14(18-7-9-19(10-8-18)24(31)32-4)29-23(30)22-16(3)33-15(2)21(22)13-17-5-11-20(12-6-17)25(26,27)28/h5-12,14H,13H2,1-4H3,(H,29,30)/t14-/m0/s1
InChIKeyAVNIWLIUFKHFKN-AWEZNQCLSA-N
XLogP6.25
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.53
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 4-[(1S)-1-[[2,5-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]thiophene-3-carbonyl]amino]ethyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1S)-1-[[2,5-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]thiophene-3-carbonyl]amino]ethyl]benzoate?
The IUPAC name of methyl 4-[(1S)-1-[[2,5-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]thiophene-3-carbonyl]amino]ethyl]benzoate (CID 24953975) is methyl 4-[(1S)-1-[[2,5-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]thiophene-3-carbonyl]amino]ethyl]benzoate.
What is the SMILES notation for methyl 4-[(1S)-1-[[2,5-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]thiophene-3-carbonyl]amino]ethyl]benzoate?
The canonical SMILES for methyl 4-[(1S)-1-[[2,5-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]thiophene-3-carbonyl]amino]ethyl]benzoate is COC(=O)c1ccc([C@H](C)NC(=O)c2c(C)sc(C)c2Cc2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of methyl 4-[(1S)-1-[[2,5-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]thiophene-3-carbonyl]amino]ethyl]benzoate?
The InChIKey is AVNIWLIUFKHFKN-AWEZNQCLSA-N. The full InChI is InChI=1S/C25H24F3NO3S/c1-14(18-7-9-19(10-8-18)24(31)32-4)29-23(30)22-16(3)33-15(2)21(22)13-17-5-11-20(12-6-17)25(26,27)28/h5-12,14H,13H2,1-4H3,(H,29,30)/t14-/m0/s1.
What are the key properties of methyl 4-[(1S)-1-[[2,5-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]thiophene-3-carbonyl]amino]ethyl]benzoate?
methyl 4-[(1S)-1-[[2,5-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]thiophene-3-carbonyl]amino]ethyl]benzoate has a molecular weight of 475.53 g/mol, XLogP of 6.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1S)-1-[[2,5-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]thiophene-3-carbonyl]amino]ethyl]benzoate is sourced from PubChem (CID 24953975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).