methyl 3-[3-[2-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]ethoxy]phenyl]-3-cyclopropylpropanoate

C28H31F6NO3 — CID 118296169

IUPACmethyl 3-[3-[2-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]ethoxy]phenyl]-3-cyclopropylpropanoate
SMILESCOC(=O)CC(c1cccc(OCCC2CCN(Cc3cc(C(F)(F)F)ccc3C(F)(F)F)C2)c1)C1CC1
InChIInChI=1S/C28H31F6NO3/c1-37-26(36)15-24(19-5-6-19)20-3-2-4-23(14-20)38-12-10-18-9-11-35(16-18)17-21-13-22(27(29,30)31)7-8-25(21)28(32,33)34/h2-4,7-8,13-14,18-19,24H,5-6,9-12,15-17H2,1H3
InChIKeyVROVEDPCXFESFM-UHFFFAOYSA-N
MW543.55 g/mol
LogP7.07
Rot. Bonds10

About methyl 3-[3-[2-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]ethoxy]phenyl]-3-cyclopropylpropanoate

methyl 3-[3-[2-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]ethoxy]phenyl]-3-cyclopropylpropanoate (PubChem CID 118296169) has the molecular formula C28H31F6NO3 and a molecular weight of 543.55 g/mol. Its IUPAC name is methyl 3-[3-[2-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]ethoxy]phenyl]-3-cyclopropylpropanoate.

Molecular Properties

Compound Namemethyl 3-[3-[2-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]ethoxy]phenyl]-3-cyclopropylpropanoate
PubChem CID118296169
Molecular FormulaC28H31F6NO3
Molecular Weight543.55 g/mol
Exact Mass543.22
IUPAC Namemethyl 3-[3-[2-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]ethoxy]phenyl]-3-cyclopropylpropanoate
SMILESCOC(=O)CC(c1cccc(OCCC2CCN(Cc3cc(C(F)(F)F)ccc3C(F)(F)F)C2)c1)C1CC1
InChIInChI=1S/C28H31F6NO3/c1-37-26(36)15-24(19-5-6-19)20-3-2-4-23(14-20)38-12-10-18-9-11-35(16-18)17-21-13-22(27(29,30)31)7-8-25(21)28(32,33)34/h2-4,7-8,13-14,18-19,24H,5-6,9-12,15-17H2,1H3
InChIKeyVROVEDPCXFESFM-UHFFFAOYSA-N
XLogP7.07
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.55
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 3-[3-[2-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]ethoxy]phenyl]-3-cyclopropylpropanoate with MolForge

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Related Compounds

methyl (3S)-3-[3-[2-(azetidin-3-yl)ethoxy]phenyl]-3-cyclopropylpropanoate
CID 118301957
methyl 3-[3-[2-(azetidin-3-yl)ethoxy]phenyl]-3-cyclopropylpropanoate
CID 123379917
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
3-[3-[1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]oxyphenyl]-3-cyclopropylpropanoic acid
CID 123285637
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 (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
3-[3-[1-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]azetidin-3-yl]ethoxy]phenyl]-2-methylpropanoic acid
CID 144899258
methyl 3-[(2S,4R)-1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]propanoate
CID 91259900
3-[3-[2-(azetidin-3-yl)ethoxy]phenyl]-3-cyclopropylpropanoic acid
CID 118296113
(3S)-3-cyclopropyl-3-[3-[[3-(5,5-dimethylcyclopenten-1-yl)-4-[2-fluoro-5-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid;(3R)-3-cyclopropyl-3-[3-[[3-(5,5-dimethylcyclopenten-1-yl)-4-[2-fluoro-5-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid;methane;methyl (3S)-3-cyclopropyl-3-[3-[[3-(5,5-dimethylcyclopenten-1-yl)-4-[2-fluoro-5-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoate;methyl (3R)-3-cyclopropyl-3-[3-[[3-(5,5-dimethylcyclopenten-1-yl)-4-[2-fluoro-5-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoate
CID 161373896

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[2-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]ethoxy]phenyl]-3-cyclopropylpropanoate?
The IUPAC name of methyl 3-[3-[2-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]ethoxy]phenyl]-3-cyclopropylpropanoate (CID 118296169) is methyl 3-[3-[2-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]ethoxy]phenyl]-3-cyclopropylpropanoate.
What is the SMILES notation for methyl 3-[3-[2-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]ethoxy]phenyl]-3-cyclopropylpropanoate?
The canonical SMILES for methyl 3-[3-[2-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]ethoxy]phenyl]-3-cyclopropylpropanoate is COC(=O)CC(c1cccc(OCCC2CCN(Cc3cc(C(F)(F)F)ccc3C(F)(F)F)C2)c1)C1CC1.
What is the InChIKey of methyl 3-[3-[2-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]ethoxy]phenyl]-3-cyclopropylpropanoate?
The InChIKey is VROVEDPCXFESFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F6NO3/c1-37-26(36)15-24(19-5-6-19)20-3-2-4-23(14-20)38-12-10-18-9-11-35(16-18)17-21-13-22(27(29,30)31)7-8-25(21)28(32,33)34/h2-4,7-8,13-14,18-19,24H,5-6,9-12,15-17H2,1H3.
What are the key properties of methyl 3-[3-[2-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]ethoxy]phenyl]-3-cyclopropylpropanoate?
methyl 3-[3-[2-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]ethoxy]phenyl]-3-cyclopropylpropanoate has a molecular weight of 543.55 g/mol, XLogP of 7.07, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[2-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]ethoxy]phenyl]-3-cyclopropylpropanoate is sourced from PubChem (CID 118296169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).