3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-4,4-dimethylpyrrolidin-3-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid

C28H31F6NO3 — CID 123549691

IUPAC3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-4,4-dimethylpyrrolidin-3-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid
SMILESCC1(C)CN(Cc2cc(C(F)(F)F)ccc2C(F)(F)F)CC1COc1cccc(C(CC(=O)O)C2CC2)c1
InChIInChI=1S/C28H31F6NO3/c1-26(2)16-35(13-19-10-20(27(29,30)31)8-9-24(19)28(32,33)34)14-21(26)15-38-22-5-3-4-18(11-22)23(12-25(36)37)17-6-7-17/h3-5,8-11,17,21,23H,6-7,12-16H2,1-2H3,(H,36,37)
InChIKeyIIFMSMJJLUNUSQ-UHFFFAOYSA-N
MW543.55 g/mol
LogP7.23
Rot. Bonds9

About 3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-4,4-dimethylpyrrolidin-3-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid

3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-4,4-dimethylpyrrolidin-3-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid (PubChem CID 123549691) has the molecular formula C28H31F6NO3 and a molecular weight of 543.55 g/mol. Its IUPAC name is 3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-4,4-dimethylpyrrolidin-3-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid.

Molecular Properties

Compound Name3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-4,4-dimethylpyrrolidin-3-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid
PubChem CID123549691
Molecular FormulaC28H31F6NO3
Molecular Weight543.55 g/mol
Exact Mass543.22
IUPAC Name3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-4,4-dimethylpyrrolidin-3-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid
SMILESCC1(C)CN(Cc2cc(C(F)(F)F)ccc2C(F)(F)F)CC1COc1cccc(C(CC(=O)O)C2CC2)c1
InChIInChI=1S/C28H31F6NO3/c1-26(2)16-35(13-19-10-20(27(29,30)31)8-9-24(19)28(32,33)34)14-21(26)15-38-22-5-3-4-18(11-22)23(12-25(36)37)17-6-7-17/h3-5,8-11,17,21,23H,6-7,12-16H2,1-2H3,(H,36,37)
InChIKeyIIFMSMJJLUNUSQ-UHFFFAOYSA-N
XLogP7.23
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.55
LogP ≤ 57.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-3-fluoroazetidin-3-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid
CID 118296128
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
3-cyclopropyl-3-[3-[(4,4-dimethylpyrrolidin-3-yl)methoxy]phenyl]propanoic acid
CID 122684904
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]azetidin-3-yl]oxyphenyl]-3-cyclopropyl-2-methylpropanoic acid
CID 122684884
3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-3-fluoroazetidin-3-yl]methoxy]phenyl]-2-methylpropanoic acid;cyclopropane
CID 144899232
methyl (2S,3R)-3-[3-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxyphenyl]-3-cyclopropyl-2-methylpropanoate
CID 118301821
3-cyclopropyl-3-[3-[[1-[5-methoxy-2-(1,1,1-trifluoro-2-methoxypropan-2-yl)phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid
CID 146314590
(3S)-3-[3-[1-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]oxycarbonylphenyl]-3-cyclopropylpropanoic acid
CID 155342222
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
(3R)-3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-3-fluoropyrrolidin-3-yl]methoxy]phenyl]-3-cyclopropyl-2-(hydroxymethyl)propanal
CID 155071035

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-4,4-dimethylpyrrolidin-3-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid?
The IUPAC name of 3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-4,4-dimethylpyrrolidin-3-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid (CID 123549691) is 3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-4,4-dimethylpyrrolidin-3-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid.
What is the SMILES notation for 3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-4,4-dimethylpyrrolidin-3-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid?
The canonical SMILES for 3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-4,4-dimethylpyrrolidin-3-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid is CC1(C)CN(Cc2cc(C(F)(F)F)ccc2C(F)(F)F)CC1COc1cccc(C(CC(=O)O)C2CC2)c1.
What is the InChIKey of 3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-4,4-dimethylpyrrolidin-3-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid?
The InChIKey is IIFMSMJJLUNUSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F6NO3/c1-26(2)16-35(13-19-10-20(27(29,30)31)8-9-24(19)28(32,33)34)14-21(26)15-38-22-5-3-4-18(11-22)23(12-25(36)37)17-6-7-17/h3-5,8-11,17,21,23H,6-7,12-16H2,1-2H3,(H,36,37).
What are the key properties of 3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-4,4-dimethylpyrrolidin-3-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid?
3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-4,4-dimethylpyrrolidin-3-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid has a molecular weight of 543.55 g/mol, XLogP of 7.23, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-4,4-dimethylpyrrolidin-3-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid is sourced from PubChem (CID 123549691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).