methyl 3-[[5-[4-[[3,5-dimethyl-4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxymethyl]heptan-4-yl]thiophene-2-carbonyl]amino]propanoate

C32H40F3NO4S — CID 154369654

IUPACmethyl 3-[[5-[4-[[3,5-dimethyl-4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxymethyl]heptan-4-yl]thiophene-2-carbonyl]amino]propanoate
SMILESCCCC(CCC)(COC1(C(F)(F)F)C=C(C)C(c2ccccc2)=C(C)C1)c1ccc(C(=O)NCCC(=O)OC)s1
InChIInChI=1S/C32H40F3NO4S/c1-6-16-30(17-7-2,26-14-13-25(41-26)29(38)36-18-15-27(37)39-5)21-40-31(32(33,34)35)19-22(3)28(23(4)20-31)24-11-9-8-10-12-24/h8-14,19H,6-7,15-18,20-21H2,1-5H3,(H,36,38)
InChIKeyVLJRYNLQZCWDKI-UHFFFAOYSA-N
MW591.74 g/mol
LogP8.02
Rot. Bonds13

About methyl 3-[[5-[4-[[3,5-dimethyl-4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxymethyl]heptan-4-yl]thiophene-2-carbonyl]amino]propanoate

methyl 3-[[5-[4-[[3,5-dimethyl-4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxymethyl]heptan-4-yl]thiophene-2-carbonyl]amino]propanoate (PubChem CID 154369654) has the molecular formula C32H40F3NO4S and a molecular weight of 591.74 g/mol. Its IUPAC name is methyl 3-[[5-[4-[[3,5-dimethyl-4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxymethyl]heptan-4-yl]thiophene-2-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[5-[4-[[3,5-dimethyl-4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxymethyl]heptan-4-yl]thiophene-2-carbonyl]amino]propanoate
PubChem CID154369654
Molecular FormulaC32H40F3NO4S
Molecular Weight591.74 g/mol
Exact Mass591.26
IUPAC Namemethyl 3-[[5-[4-[[3,5-dimethyl-4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxymethyl]heptan-4-yl]thiophene-2-carbonyl]amino]propanoate
SMILESCCCC(CCC)(COC1(C(F)(F)F)C=C(C)C(c2ccccc2)=C(C)C1)c1ccc(C(=O)NCCC(=O)OC)s1
InChIInChI=1S/C32H40F3NO4S/c1-6-16-30(17-7-2,26-14-13-25(41-26)29(38)36-18-15-27(37)39-5)21-40-31(32(33,34)35)19-22(3)28(23(4)20-31)24-11-9-8-10-12-24/h8-14,19H,6-7,15-18,20-21H2,1-5H3,(H,36,38)
InChIKeyVLJRYNLQZCWDKI-UHFFFAOYSA-N
XLogP8.02
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.74
LogP ≤ 58.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-[[5-[4-[[3,5-dimethyl-4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxymethyl]heptan-4-yl]thiophene-2-carbonyl]amino]propanoate with MolForge

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Related Compounds

5-acetyl-N-[3-(1-phenylethoxy)propyl]thiophene-2-carboxamide
CID 42942737
Methyl 3-[3-[(4-fluorobenzoyl)amino]propyl]thiophene-2-carboxylate
CID 162402412
Methyl 5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-phenylthiophene-2-carboxylate
CID 101700478
methyl 4-{(1S)-1-[({2,5-dimethyl-4-[4-(trifluoromethyl)benzyl]-3-thienyl}carbonyl)amino]ethyl}benzoate
CID 24953975
Propan-2-yl 5-[2-[[3-fluoro-5-(3-fluorophenyl)benzoyl]amino]ethyl]thiophene-2-carboxylate
CID 67299912
Propan-2-yl 5-[2-[[3-(3-fluorophenyl)benzoyl]amino]ethyl]thiophene-2-carboxylate
CID 67299930
Propan-2-yl 5-[2-[[2-fluoro-5-(3-fluorophenyl)benzoyl]amino]ethyl]thiophene-2-carboxylate
CID 67300028
3-[[5-[(1R)-1-[(1S)-4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxybutyl]thiophene-2-carbonyl]amino]propanoic acid
CID 68598149
3-[[5-[(1R)-1-[(1S)-4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxypropyl]thiophene-2-carbonyl]amino]propanoic acid
CID 68599298
3-[[5-[1-[4-Phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxyethyl]thiophene-2-carbonyl]amino]propanoic acid
CID 68600300
3-[[5-[1-[4-Phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxyoctyl]thiophene-2-carbonyl]amino]propanoic acid
CID 68600660
3-[[5-[(1R)-1-[(1S)-4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxyethyl]thiophene-2-carbonyl]amino]propanoic acid
CID 68601032

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-[4-[[3,5-dimethyl-4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxymethyl]heptan-4-yl]thiophene-2-carbonyl]amino]propanoate?
The IUPAC name of methyl 3-[[5-[4-[[3,5-dimethyl-4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxymethyl]heptan-4-yl]thiophene-2-carbonyl]amino]propanoate (CID 154369654) is methyl 3-[[5-[4-[[3,5-dimethyl-4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxymethyl]heptan-4-yl]thiophene-2-carbonyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[5-[4-[[3,5-dimethyl-4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxymethyl]heptan-4-yl]thiophene-2-carbonyl]amino]propanoate?
The canonical SMILES for methyl 3-[[5-[4-[[3,5-dimethyl-4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxymethyl]heptan-4-yl]thiophene-2-carbonyl]amino]propanoate is CCCC(CCC)(COC1(C(F)(F)F)C=C(C)C(c2ccccc2)=C(C)C1)c1ccc(C(=O)NCCC(=O)OC)s1.
What is the InChIKey of methyl 3-[[5-[4-[[3,5-dimethyl-4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxymethyl]heptan-4-yl]thiophene-2-carbonyl]amino]propanoate?
The InChIKey is VLJRYNLQZCWDKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40F3NO4S/c1-6-16-30(17-7-2,26-14-13-25(41-26)29(38)36-18-15-27(37)39-5)21-40-31(32(33,34)35)19-22(3)28(23(4)20-31)24-11-9-8-10-12-24/h8-14,19H,6-7,15-18,20-21H2,1-5H3,(H,36,38).
What are the key properties of methyl 3-[[5-[4-[[3,5-dimethyl-4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxymethyl]heptan-4-yl]thiophene-2-carbonyl]amino]propanoate?
methyl 3-[[5-[4-[[3,5-dimethyl-4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxymethyl]heptan-4-yl]thiophene-2-carbonyl]amino]propanoate has a molecular weight of 591.74 g/mol, XLogP of 8.02, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5-[4-[[3,5-dimethyl-4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxymethyl]heptan-4-yl]thiophene-2-carbonyl]amino]propanoate is sourced from PubChem (CID 154369654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).