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

C26H27F6NO3 — CID 118301821

IUPACmethyl (2S,3R)-3-[3-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxyphenyl]-3-cyclopropyl-2-methylpropanoate
SMILESCOC(=O)[C@@H](C)[C@H](c1cccc(OC2CN(Cc3cc(C(F)(F)F)ccc3C(F)(F)F)C2)c1)C1CC1
InChIInChI=1S/C26H27F6NO3/c1-15(24(34)35-2)23(16-6-7-16)17-4-3-5-20(11-17)36-21-13-33(14-21)12-18-10-19(25(27,28)29)8-9-22(18)26(30,31)32/h3-5,8-11,15-16,21,23H,6-7,12-14H2,1-2H3/t15-,23-/m0/s1
InChIKeyDMKPYTKMMCQRAE-WNSKOXEYSA-N
MW515.49 g/mol
LogP6.29
Rot. Bonds8

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

methyl (2S,3R)-3-[3-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxyphenyl]-3-cyclopropyl-2-methylpropanoate (PubChem CID 118301821) has the molecular formula C26H27F6NO3 and a molecular weight of 515.49 g/mol. Its IUPAC name is methyl (2S,3R)-3-[3-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxyphenyl]-3-cyclopropyl-2-methylpropanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-3-[3-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxyphenyl]-3-cyclopropyl-2-methylpropanoate
PubChem CID118301821
Molecular FormulaC26H27F6NO3
Molecular Weight515.49 g/mol
Exact Mass515.19
IUPAC Namemethyl (2S,3R)-3-[3-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxyphenyl]-3-cyclopropyl-2-methylpropanoate
SMILESCOC(=O)[C@@H](C)[C@H](c1cccc(OC2CN(Cc3cc(C(F)(F)F)ccc3C(F)(F)F)C2)c1)C1CC1
InChIInChI=1S/C26H27F6NO3/c1-15(24(34)35-2)23(16-6-7-16)17-4-3-5-20(11-17)36-21-13-33(14-21)12-18-10-19(25(27,28)29)8-9-22(18)26(30,31)32/h3-5,8-11,15-16,21,23H,6-7,12-14H2,1-2H3/t15-,23-/m0/s1
InChIKeyDMKPYTKMMCQRAE-WNSKOXEYSA-N
XLogP6.29
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.49
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (2S,3R)-3-[3-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxyphenyl]-3-cyclopropyl-2-methylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2S,3R)-3-cyclopropyl-2-methyl-3-[3-[1-[[5-methyl-2-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxyphenyl]propanoate
CID 122694540
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
3-[3-[1-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]azetidin-3-yl]ethoxy]phenyl]-2-methylpropanoic acid
CID 144899258
methyl 3-[3-[2-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]ethoxy]phenyl]-3-cyclopropylpropanoate
CID 118296169
3-[3-[1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]oxyphenyl]-3-cyclopropylpropanoic acid
CID 123285637
(2S,3R)-3-[(2S)-2-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]azetidin-3-yl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid
CID 170654432
methyl 3-[3-[1-(azetidin-3-yl)ethoxy]phenyl]-3-cyclopropyl-2-methylpropanoate
CID 123456154
3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-4,4-dimethylpyrrolidin-3-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid
CID 123549691
3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-3-fluoroazetidin-3-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid
CID 118296128
(3R)-3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-3-fluoropyrrolidin-3-yl]methoxy]phenyl]-3-cyclopropyl-2-(hydroxymethyl)propanal
CID 155071035
methyl 3-cyclopropyl-3-[3-[(3-iodocyclobutyl)methoxy]phenyl]-2-methylpropanoate
CID 118296138

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-3-[3-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxyphenyl]-3-cyclopropyl-2-methylpropanoate?
The IUPAC name of methyl (2S,3R)-3-[3-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxyphenyl]-3-cyclopropyl-2-methylpropanoate (CID 118301821) is methyl (2S,3R)-3-[3-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxyphenyl]-3-cyclopropyl-2-methylpropanoate.
What is the SMILES notation for methyl (2S,3R)-3-[3-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxyphenyl]-3-cyclopropyl-2-methylpropanoate?
The canonical SMILES for methyl (2S,3R)-3-[3-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxyphenyl]-3-cyclopropyl-2-methylpropanoate is COC(=O)[C@@H](C)[C@H](c1cccc(OC2CN(Cc3cc(C(F)(F)F)ccc3C(F)(F)F)C2)c1)C1CC1.
What is the InChIKey of methyl (2S,3R)-3-[3-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxyphenyl]-3-cyclopropyl-2-methylpropanoate?
The InChIKey is DMKPYTKMMCQRAE-WNSKOXEYSA-N. The full InChI is InChI=1S/C26H27F6NO3/c1-15(24(34)35-2)23(16-6-7-16)17-4-3-5-20(11-17)36-21-13-33(14-21)12-18-10-19(25(27,28)29)8-9-22(18)26(30,31)32/h3-5,8-11,15-16,21,23H,6-7,12-14H2,1-2H3/t15-,23-/m0/s1.
What are the key properties of methyl (2S,3R)-3-[3-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxyphenyl]-3-cyclopropyl-2-methylpropanoate?
methyl (2S,3R)-3-[3-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxyphenyl]-3-cyclopropyl-2-methylpropanoate has a molecular weight of 515.49 g/mol, XLogP of 6.29, 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-[3-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxyphenyl]-3-cyclopropyl-2-methylpropanoate is sourced from PubChem (CID 118301821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).