3-[3-[1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]oxyphenyl]-3-cyclopropylpropanoic acid

C24H25ClF3NO3 — CID 123285637

IUPAC3-[3-[1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]oxyphenyl]-3-cyclopropylpropanoic acid
SMILESO=C(O)CC(c1cccc(OC2CCN(Cc3cc(C(F)(F)F)ccc3Cl)C2)c1)C1CC1
InChIInChI=1S/C24H25ClF3NO3/c25-22-7-6-18(24(26,27)28)10-17(22)13-29-9-8-20(14-29)32-19-3-1-2-16(11-19)21(12-23(30)31)15-4-5-15/h1-3,6-7,10-11,15,20-21H,4-5,8-9,12-14H2,(H,30,31)
InChIKeyTYTYYWOUCSPGPQ-UHFFFAOYSA-N
MW467.92 g/mol
LogP5.98
Rot. Bonds8

About 3-[3-[1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]oxyphenyl]-3-cyclopropylpropanoic acid

3-[3-[1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]oxyphenyl]-3-cyclopropylpropanoic acid (PubChem CID 123285637) has the molecular formula C24H25ClF3NO3 and a molecular weight of 467.92 g/mol. Its IUPAC name is 3-[3-[1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]oxyphenyl]-3-cyclopropylpropanoic acid.

Molecular Properties

Compound Name3-[3-[1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]oxyphenyl]-3-cyclopropylpropanoic acid
PubChem CID123285637
Molecular FormulaC24H25ClF3NO3
Molecular Weight467.92 g/mol
Exact Mass467.15
IUPAC Name3-[3-[1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]oxyphenyl]-3-cyclopropylpropanoic acid
SMILESO=C(O)CC(c1cccc(OC2CCN(Cc3cc(C(F)(F)F)ccc3Cl)C2)c1)C1CC1
InChIInChI=1S/C24H25ClF3NO3/c25-22-7-6-18(24(26,27)28)10-17(22)13-29-9-8-20(14-29)32-19-3-1-2-16(11-19)21(12-23(30)31)15-4-5-15/h1-3,6-7,10-11,15,20-21H,4-5,8-9,12-14H2,(H,30,31)
InChIKeyTYTYYWOUCSPGPQ-UHFFFAOYSA-N
XLogP5.98
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.92
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-[1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]oxyphenyl]propanoic acid;cyclopropane
CID 144899244
3-cyclopropyl-3-[3-(1-methylazetidin-3-yl)oxyphenyl]propanoic acid
CID 117440490
3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-3-fluoroazetidin-3-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid
CID 118296128
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]azetidin-3-yl]oxyphenyl]-3-cyclopropyl-2-methylpropanoic acid
CID 122684884
methyl 3-[3-[2-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]ethoxy]phenyl]-3-cyclopropylpropanoate
CID 118296169
methyl (2S,3R)-3-[3-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxyphenyl]-3-cyclopropyl-2-methylpropanoate
CID 118301821
3-[1-[(2-chloro-4-fluorophenyl)methyl]pyrrolidin-3-yl]oxybenzoic acid
CID 166295366
(3S)-3-[3-[1-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]oxycarbonylphenyl]-3-cyclopropylpropanoic acid
CID 155342222
(3S)-3-cyclopropyl-3-[3-[[1-[1-(2,5-dichlorophenyl)ethyl]azetidin-3-yl]methoxy]phenyl]propanoic acid
CID 118301893
3-[3-chloro-5-(trifluoromethyl)phenyl]-3-cyclopropylpropanoic acid
CID 117107864
3-cyclopropyl-3-[2-hydroxy-5-(trifluoromethyl)phenyl]propanoic acid
CID 117437908

Frequently Asked Questions

What is the IUPAC name of 3-[3-[1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]oxyphenyl]-3-cyclopropylpropanoic acid?
The IUPAC name of 3-[3-[1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]oxyphenyl]-3-cyclopropylpropanoic acid (CID 123285637) is 3-[3-[1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]oxyphenyl]-3-cyclopropylpropanoic acid.
What is the SMILES notation for 3-[3-[1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]oxyphenyl]-3-cyclopropylpropanoic acid?
The canonical SMILES for 3-[3-[1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]oxyphenyl]-3-cyclopropylpropanoic acid is O=C(O)CC(c1cccc(OC2CCN(Cc3cc(C(F)(F)F)ccc3Cl)C2)c1)C1CC1.
What is the InChIKey of 3-[3-[1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]oxyphenyl]-3-cyclopropylpropanoic acid?
The InChIKey is TYTYYWOUCSPGPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClF3NO3/c25-22-7-6-18(24(26,27)28)10-17(22)13-29-9-8-20(14-29)32-19-3-1-2-16(11-19)21(12-23(30)31)15-4-5-15/h1-3,6-7,10-11,15,20-21H,4-5,8-9,12-14H2,(H,30,31).
What are the key properties of 3-[3-[1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]oxyphenyl]-3-cyclopropylpropanoic acid?
3-[3-[1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]oxyphenyl]-3-cyclopropylpropanoic acid has a molecular weight of 467.92 g/mol, XLogP of 5.98, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]oxyphenyl]-3-cyclopropylpropanoic acid is sourced from PubChem (CID 123285637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).