methyl 2-[4-[1-hydroxy-3-[5-propan-2-yl-3-[4-(trifluoromethyl)phenyl]-2-thia-4-azabicyclo[3.1.0]hex-3-en-1-yl]propyl]-2-methylphenoxy]acetate

C27H30F3NO4S — CID 123850071

IUPACmethyl 2-[4-[1-hydroxy-3-[5-propan-2-yl-3-[4-(trifluoromethyl)phenyl]-2-thia-4-azabicyclo[3.1.0]hex-3-en-1-yl]propyl]-2-methylphenoxy]acetate
SMILESCOC(=O)COc1ccc(C(O)CCC23CC2(C(C)C)N=C(c2ccc(C(F)(F)F)cc2)S3)cc1C
InChIInChI=1S/C27H30F3NO4S/c1-16(2)26-15-25(26,36-24(31-26)18-5-8-20(9-6-18)27(28,29)30)12-11-21(32)19-7-10-22(17(3)13-19)35-14-23(33)34-4/h5-10,13,16,21,32H,11-12,14-15H2,1-4H3
InChIKeySMNWBCNOXCGAOY-UHFFFAOYSA-N
MW521.60 g/mol
LogP6.11
Rot. Bonds9

About methyl 2-[4-[1-hydroxy-3-[5-propan-2-yl-3-[4-(trifluoromethyl)phenyl]-2-thia-4-azabicyclo[3.1.0]hex-3-en-1-yl]propyl]-2-methylphenoxy]acetate

methyl 2-[4-[1-hydroxy-3-[5-propan-2-yl-3-[4-(trifluoromethyl)phenyl]-2-thia-4-azabicyclo[3.1.0]hex-3-en-1-yl]propyl]-2-methylphenoxy]acetate (PubChem CID 123850071) has the molecular formula C27H30F3NO4S and a molecular weight of 521.60 g/mol. Its IUPAC name is methyl 2-[4-[1-hydroxy-3-[5-propan-2-yl-3-[4-(trifluoromethyl)phenyl]-2-thia-4-azabicyclo[3.1.0]hex-3-en-1-yl]propyl]-2-methylphenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[1-hydroxy-3-[5-propan-2-yl-3-[4-(trifluoromethyl)phenyl]-2-thia-4-azabicyclo[3.1.0]hex-3-en-1-yl]propyl]-2-methylphenoxy]acetate
PubChem CID123850071
Molecular FormulaC27H30F3NO4S
Molecular Weight521.60 g/mol
Exact Mass521.18
IUPAC Namemethyl 2-[4-[1-hydroxy-3-[5-propan-2-yl-3-[4-(trifluoromethyl)phenyl]-2-thia-4-azabicyclo[3.1.0]hex-3-en-1-yl]propyl]-2-methylphenoxy]acetate
SMILESCOC(=O)COc1ccc(C(O)CCC23CC2(C(C)C)N=C(c2ccc(C(F)(F)F)cc2)S3)cc1C
InChIInChI=1S/C27H30F3NO4S/c1-16(2)26-15-25(26,36-24(31-26)18-5-8-20(9-6-18)27(28,29)30)12-11-21(32)19-7-10-22(17(3)13-19)35-14-23(33)34-4/h5-10,13,16,21,32H,11-12,14-15H2,1-4H3
InChIKeySMNWBCNOXCGAOY-UHFFFAOYSA-N
XLogP6.11
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.60
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[4-[1-hydroxy-3-[5-propan-2-yl-3-[4-(trifluoromethyl)phenyl]-2-thia-4-azabicyclo[3.1.0]hex-3-en-1-yl]propyl]-2-methylphenoxy]acetate with MolForge

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Related Compounds

methyl 2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetate
CID 11259888
methyl 2-[5-fluoro-2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetate
CID 71069826
CID 87878385
CID 87878385
methyl 2-[2-methyl-4-[3-[4-methyl-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]propanoyl]phenoxy]acetate
CID 69445289
methyl 2-[[7-[[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetate
CID 20827073
methyl 4-(4-fluoro-3-methylphenyl)-4-hydroxybutanoate
CID 62121072
ethyl 2-[4-[2-(2-methoxy-2-oxoethoxy)-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetate
CID 59001936
2-[4-[3-[4-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-1-hydroxypropyl]-2-methylphenoxy]-2-methylpropan-1-ol
CID 165402206
2-[2-methyl-4-[(1S)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]pentyl]sulfanylphenoxy]acetic acid
CID 10480651
methyl 2-[[7-[[4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetate
CID 20827092
N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-2-(2-methylphenoxy)acetamide
CID 90534701
ethyl 2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetate
CID 11525877

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[1-hydroxy-3-[5-propan-2-yl-3-[4-(trifluoromethyl)phenyl]-2-thia-4-azabicyclo[3.1.0]hex-3-en-1-yl]propyl]-2-methylphenoxy]acetate?
The IUPAC name of methyl 2-[4-[1-hydroxy-3-[5-propan-2-yl-3-[4-(trifluoromethyl)phenyl]-2-thia-4-azabicyclo[3.1.0]hex-3-en-1-yl]propyl]-2-methylphenoxy]acetate (CID 123850071) is methyl 2-[4-[1-hydroxy-3-[5-propan-2-yl-3-[4-(trifluoromethyl)phenyl]-2-thia-4-azabicyclo[3.1.0]hex-3-en-1-yl]propyl]-2-methylphenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[1-hydroxy-3-[5-propan-2-yl-3-[4-(trifluoromethyl)phenyl]-2-thia-4-azabicyclo[3.1.0]hex-3-en-1-yl]propyl]-2-methylphenoxy]acetate?
The canonical SMILES for methyl 2-[4-[1-hydroxy-3-[5-propan-2-yl-3-[4-(trifluoromethyl)phenyl]-2-thia-4-azabicyclo[3.1.0]hex-3-en-1-yl]propyl]-2-methylphenoxy]acetate is COC(=O)COc1ccc(C(O)CCC23CC2(C(C)C)N=C(c2ccc(C(F)(F)F)cc2)S3)cc1C.
What is the InChIKey of methyl 2-[4-[1-hydroxy-3-[5-propan-2-yl-3-[4-(trifluoromethyl)phenyl]-2-thia-4-azabicyclo[3.1.0]hex-3-en-1-yl]propyl]-2-methylphenoxy]acetate?
The InChIKey is SMNWBCNOXCGAOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3NO4S/c1-16(2)26-15-25(26,36-24(31-26)18-5-8-20(9-6-18)27(28,29)30)12-11-21(32)19-7-10-22(17(3)13-19)35-14-23(33)34-4/h5-10,13,16,21,32H,11-12,14-15H2,1-4H3.
What are the key properties of methyl 2-[4-[1-hydroxy-3-[5-propan-2-yl-3-[4-(trifluoromethyl)phenyl]-2-thia-4-azabicyclo[3.1.0]hex-3-en-1-yl]propyl]-2-methylphenoxy]acetate?
methyl 2-[4-[1-hydroxy-3-[5-propan-2-yl-3-[4-(trifluoromethyl)phenyl]-2-thia-4-azabicyclo[3.1.0]hex-3-en-1-yl]propyl]-2-methylphenoxy]acetate has a molecular weight of 521.60 g/mol, XLogP of 6.11, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[1-hydroxy-3-[5-propan-2-yl-3-[4-(trifluoromethyl)phenyl]-2-thia-4-azabicyclo[3.1.0]hex-3-en-1-yl]propyl]-2-methylphenoxy]acetate is sourced from PubChem (CID 123850071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).