methyl (2S,3R)-3-cyclopropyl-2-methyl-3-[3-[1-[[5-methyl-2-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxyphenyl]propanoate

C26H30F3NO3 — CID 122694540

IUPACmethyl (2S,3R)-3-cyclopropyl-2-methyl-3-[3-[1-[[5-methyl-2-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxyphenyl]propanoate
SMILESCOC(=O)[C@@H](C)[C@H](c1cccc(OC2CN(Cc3cc(C)ccc3C(F)(F)F)C2)c1)C1CC1
InChIInChI=1S/C26H30F3NO3/c1-16-7-10-23(26(27,28)29)20(11-16)13-30-14-22(15-30)33-21-6-4-5-19(12-21)24(18-8-9-18)17(2)25(31)32-3/h4-7,10-12,17-18,22,24H,8-9,13-15H2,1-3H3/t17-,24-/m0/s1
InChIKeyZLPCXBFUXGEXNO-XDHUDOTRSA-N
MW461.52 g/mol
LogP5.58
Rot. Bonds8

About methyl (2S,3R)-3-cyclopropyl-2-methyl-3-[3-[1-[[5-methyl-2-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxyphenyl]propanoate

methyl (2S,3R)-3-cyclopropyl-2-methyl-3-[3-[1-[[5-methyl-2-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxyphenyl]propanoate (PubChem CID 122694540) has the molecular formula C26H30F3NO3 and a molecular weight of 461.52 g/mol. Its IUPAC name is methyl (2S,3R)-3-cyclopropyl-2-methyl-3-[3-[1-[[5-methyl-2-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxyphenyl]propanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-3-cyclopropyl-2-methyl-3-[3-[1-[[5-methyl-2-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxyphenyl]propanoate
PubChem CID122694540
Molecular FormulaC26H30F3NO3
Molecular Weight461.52 g/mol
Exact Mass461.22
IUPAC Namemethyl (2S,3R)-3-cyclopropyl-2-methyl-3-[3-[1-[[5-methyl-2-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxyphenyl]propanoate
SMILESCOC(=O)[C@@H](C)[C@H](c1cccc(OC2CN(Cc3cc(C)ccc3C(F)(F)F)C2)c1)C1CC1
InChIInChI=1S/C26H30F3NO3/c1-16-7-10-23(26(27,28)29)20(11-16)13-30-14-22(15-30)33-21-6-4-5-19(12-21)24(18-8-9-18)17(2)25(31)32-3/h4-7,10-12,17-18,22,24H,8-9,13-15H2,1-3H3/t17-,24-/m0/s1
InChIKeyZLPCXBFUXGEXNO-XDHUDOTRSA-N
XLogP5.58
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.52
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S,3R)-3-[3-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxyphenyl]-3-cyclopropyl-2-methylpropanoate
CID 118301821
3-[3-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxyphenyl]-3-cyclopropyl-2-methylpropanoic acid
CID 122684884
methyl 3-[(3S)-3-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]azetidin-3-yl]-2,3-dihydro-1,4-benzodioxin-6-yl]-3-cyclopropyl-2-methylpropanoate
CID 118623122
methyl 3-[3-[1-(azetidin-3-yl)ethoxy]phenyl]-3-cyclopropyl-2-methylpropanoate
CID 123456154
methyl 3-cyclopropyl-3-[3-[(3-iodocyclobutyl)methoxy]phenyl]-2-methylpropanoate
CID 118296138
methyl (3R)-3-cyclopropyl-2-methyl-3-phenylpropanoate
CID 146351173
3-[3-[1-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]azetidin-3-yl]ethoxy]phenyl]-2-methylpropanoic acid
CID 144899258
3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methoxy]phenyl]-2-[[4-[1-[3-[[3-(2-carboxy-1-cyclopropylpropyl)phenoxy]methyl]azetidin-1-yl]ethyl]-2,5-bis(trifluoromethyl)phenyl]methyl]-3-cyclopropylpropanoic acid
CID 123315795
methyl 3-[3-[2-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]ethoxy]phenyl]-3-cyclopropylpropanoate
CID 118296169
methyl (2R,3R)-3-cyclopropyl-2-methyl-3-[1'-[2-(trifluoromethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]propanoate
CID 146225113
methyl (2S,3R)-3-cyclopropyl-2-methyl-3-[1'-[2-(trifluoromethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]propanoate
CID 153277250
methyl (2S,3R)-3-cyclopropyl-3-[3-[[(1R,2R)-2-(5-fluoro-2-methoxy-4-pyridinyl)cyclopropyl]methoxy]phenyl]-2-methylpropanoate
CID 122697537

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-3-cyclopropyl-2-methyl-3-[3-[1-[[5-methyl-2-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxyphenyl]propanoate?
The IUPAC name of methyl (2S,3R)-3-cyclopropyl-2-methyl-3-[3-[1-[[5-methyl-2-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxyphenyl]propanoate (CID 122694540) is methyl (2S,3R)-3-cyclopropyl-2-methyl-3-[3-[1-[[5-methyl-2-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxyphenyl]propanoate.
What is the SMILES notation for methyl (2S,3R)-3-cyclopropyl-2-methyl-3-[3-[1-[[5-methyl-2-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxyphenyl]propanoate?
The canonical SMILES for methyl (2S,3R)-3-cyclopropyl-2-methyl-3-[3-[1-[[5-methyl-2-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxyphenyl]propanoate is COC(=O)[C@@H](C)[C@H](c1cccc(OC2CN(Cc3cc(C)ccc3C(F)(F)F)C2)c1)C1CC1.
What is the InChIKey of methyl (2S,3R)-3-cyclopropyl-2-methyl-3-[3-[1-[[5-methyl-2-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxyphenyl]propanoate?
The InChIKey is ZLPCXBFUXGEXNO-XDHUDOTRSA-N. The full InChI is InChI=1S/C26H30F3NO3/c1-16-7-10-23(26(27,28)29)20(11-16)13-30-14-22(15-30)33-21-6-4-5-19(12-21)24(18-8-9-18)17(2)25(31)32-3/h4-7,10-12,17-18,22,24H,8-9,13-15H2,1-3H3/t17-,24-/m0/s1.
What are the key properties of methyl (2S,3R)-3-cyclopropyl-2-methyl-3-[3-[1-[[5-methyl-2-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxyphenyl]propanoate?
methyl (2S,3R)-3-cyclopropyl-2-methyl-3-[3-[1-[[5-methyl-2-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxyphenyl]propanoate has a molecular weight of 461.52 g/mol, XLogP of 5.58, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-3-cyclopropyl-2-methyl-3-[3-[1-[[5-methyl-2-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxyphenyl]propanoate is sourced from PubChem (CID 122694540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).