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

C24H27ClF3NO3 — CID 144899244

IUPAC3-[3-[1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]oxyphenyl]propanoic acid;cyclopropane
SMILESC1CC1.O=C(O)CCc1cccc(OC2CCN(Cc3cc(C(F)(F)F)ccc3Cl)C2)c1
InChIInChI=1S/C21H21ClF3NO3.C3H6/c22-19-6-5-16(21(23,24)25)11-15(19)12-26-9-8-18(13-26)29-17-3-1-2-14(10-17)4-7-20(27)28;1-2-3-1/h1-3,5-6,10-11,18H,4,7-9,12-13H2,(H,27,28);1-3H2
InChIKeyVDVOKVOCEKOFRA-UHFFFAOYSA-N
MW469.93 g/mol
LogP6.20
Rot. Bonds7

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

3-[3-[1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]oxyphenyl]propanoic acid;cyclopropane (PubChem CID 144899244) has the molecular formula C24H27ClF3NO3 and a molecular weight of 469.93 g/mol. Its IUPAC name is 3-[3-[1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]oxyphenyl]propanoic acid;cyclopropane.

Molecular Properties

Compound Name3-[3-[1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]oxyphenyl]propanoic acid;cyclopropane
PubChem CID144899244
Molecular FormulaC24H27ClF3NO3
Molecular Weight469.93 g/mol
Exact Mass469.16
IUPAC Name3-[3-[1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]oxyphenyl]propanoic acid;cyclopropane
SMILESC1CC1.O=C(O)CCc1cccc(OC2CCN(Cc3cc(C(F)(F)F)ccc3Cl)C2)c1
InChIInChI=1S/C21H21ClF3NO3.C3H6/c22-19-6-5-16(21(23,24)25)11-15(19)12-26-9-8-18(13-26)29-17-3-1-2-14(10-17)4-7-20(27)28;1-2-3-1/h1-3,5-6,10-11,18H,4,7-9,12-13H2,(H,27,28);1-3H2
InChIKeyVDVOKVOCEKOFRA-UHFFFAOYSA-N
XLogP6.20
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.93
LogP ≤ 56.20
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]-3-cyclopropylpropanoic acid
CID 123285637
3-[1-[(2-chloro-4-fluorophenyl)methyl]pyrrolidin-3-yl]oxybenzoic acid
CID 166295366
3-[3-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]propanoic acid
CID 68675820
3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-3-fluoropyrrolidin-3-yl]methoxy]phenyl]propanoic acid
CID 144899344
4-phenoxy-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine;hydrochloride
CID 117068516
1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]piperidine
CID 11952114
3-[3-(3-chlorophenoxy)piperidin-1-yl]propanoic acid
CID 84755659
3-[3-[1-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl]pyrrolidine-3-carbonyl]oxyphenyl]propanoic acid
CID 155730994
cyclopropane;3-(3-iodosulfanyloxyphenyl)propanoic acid
CID 143789205
4-[3-(1-methylazetidin-3-yl)oxyphenyl]butanoic acid
CID 117376219
3-[(3S)-3-(3,4-dichlorophenoxy)piperidin-1-yl]propanoic acid
CID 124704526
(3R,4R)-1-benzyl-4-[3-(trifluoromethyl)phenoxy]pyrrolidin-3-ol;oxalic acid
CID 70454092

Frequently Asked Questions

What is the IUPAC name of 3-[3-[1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]oxyphenyl]propanoic acid;cyclopropane?
The IUPAC name of 3-[3-[1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]oxyphenyl]propanoic acid;cyclopropane (CID 144899244) is 3-[3-[1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]oxyphenyl]propanoic acid;cyclopropane.
What is the SMILES notation for 3-[3-[1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]oxyphenyl]propanoic acid;cyclopropane?
The canonical SMILES for 3-[3-[1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]oxyphenyl]propanoic acid;cyclopropane is C1CC1.O=C(O)CCc1cccc(OC2CCN(Cc3cc(C(F)(F)F)ccc3Cl)C2)c1.
What is the InChIKey of 3-[3-[1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]oxyphenyl]propanoic acid;cyclopropane?
The InChIKey is VDVOKVOCEKOFRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF3NO3.C3H6/c22-19-6-5-16(21(23,24)25)11-15(19)12-26-9-8-18(13-26)29-17-3-1-2-14(10-17)4-7-20(27)28;1-2-3-1/h1-3,5-6,10-11,18H,4,7-9,12-13H2,(H,27,28);1-3H2.
What are the key properties of 3-[3-[1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]oxyphenyl]propanoic acid;cyclopropane?
3-[3-[1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]oxyphenyl]propanoic acid;cyclopropane has a molecular weight of 469.93 g/mol, XLogP of 6.20, 7 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]propanoic acid;cyclopropane is sourced from PubChem (CID 144899244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).