(2S)-3-[3-[[(1S,2S)-2-[2-fluoro-5-(trifluoromethoxy)phenyl]cyclopropyl]methoxy]phenyl]-2-methylpropanoic acid

C21H20F4O4 — CID 162617632

IUPAC(2S)-3-[3-[[(1S,2S)-2-[2-fluoro-5-(trifluoromethoxy)phenyl]cyclopropyl]methoxy]phenyl]-2-methylpropanoic acid
SMILESC[C@@H](Cc1cccc(OC[C@H]2C[C@@H]2c2cc(OC(F)(F)F)ccc2F)c1)C(=O)O
InChIInChI=1S/C21H20F4O4/c1-12(20(26)27)7-13-3-2-4-15(8-13)28-11-14-9-17(14)18-10-16(5-6-19(18)22)29-21(23,24)25/h2-6,8,10,12,14,17H,7,9,11H2,1H3,(H,26,27)/t12-,14+,17-/m0/s1
InChIKeyNWAXWHGYWDQYBX-QEORTHHSSA-N
MW412.38 g/mol
LogP5.17
Rot. Bonds8

About (2S)-3-[3-[[(1S,2S)-2-[2-fluoro-5-(trifluoromethoxy)phenyl]cyclopropyl]methoxy]phenyl]-2-methylpropanoic acid

(2S)-3-[3-[[(1S,2S)-2-[2-fluoro-5-(trifluoromethoxy)phenyl]cyclopropyl]methoxy]phenyl]-2-methylpropanoic acid (PubChem CID 162617632) has the molecular formula C21H20F4O4 and a molecular weight of 412.38 g/mol. Its IUPAC name is (2S)-3-[3-[[(1S,2S)-2-[2-fluoro-5-(trifluoromethoxy)phenyl]cyclopropyl]methoxy]phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S)-3-[3-[[(1S,2S)-2-[2-fluoro-5-(trifluoromethoxy)phenyl]cyclopropyl]methoxy]phenyl]-2-methylpropanoic acid
PubChem CID162617632
Molecular FormulaC21H20F4O4
Molecular Weight412.38 g/mol
Exact Mass412.13
IUPAC Name(2S)-3-[3-[[(1S,2S)-2-[2-fluoro-5-(trifluoromethoxy)phenyl]cyclopropyl]methoxy]phenyl]-2-methylpropanoic acid
SMILESC[C@@H](Cc1cccc(OC[C@H]2C[C@@H]2c2cc(OC(F)(F)F)ccc2F)c1)C(=O)O
InChIInChI=1S/C21H20F4O4/c1-12(20(26)27)7-13-3-2-4-15(8-13)28-11-14-9-17(14)18-10-16(5-6-19(18)22)29-21(23,24)25/h2-6,8,10,12,14,17H,7,9,11H2,1H3,(H,26,27)/t12-,14+,17-/m0/s1
InChIKeyNWAXWHGYWDQYBX-QEORTHHSSA-N
XLogP5.17
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.38
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-3-[3-[[(1S,2S)-2-[2-fluoro-5-(trifluoromethoxy)phenyl]cyclopropyl]methoxy]phenyl]-2-methylpropanoic acid with MolForge

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Related Compounds

(2S)-3-cyclopropyl-3-[3-[[(1S,2S)-2-[2-fluoro-5-(trifluoromethoxy)phenyl]cyclopropyl]methoxy]phenyl]-2-methylpropanoic acid
CID 155071079
3-(3-ethoxyphenyl)-2-methylpropanoic acid;zinc
CID 175118835
cyclopropane;2-methyl-3-[3-[(3-phenoxycyclobutyl)methoxy]phenyl]propanoic acid
CID 144899368
(2R)-3-(3-methoxyphenyl)-2-methylpropanoic acid
CID 42327175
2-methyl-3-[3-[[1-[3-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]methoxy]phenyl]propanoic acid
CID 144899472
2-methyl-3-[3-[[3-(2-propan-2-yloxyphenoxy)cyclobutyl]methoxy]phenyl]propanoic acid
CID 144899336
3-(4-fluorophenyl)-3-hydroxy-2-[[3-(trifluoromethoxy)phenyl]methyl]propanoic acid
CID 22261415
cyclopropane;3-[3-[[3-(2-methoxyphenoxy)cyclobutyl]methoxy]phenyl]-2-methylpropanoic acid
CID 144899354
cyclopropane;2-methyl-3-[3-[[3-(2-methylpyrazol-3-yl)oxycyclobutyl]methoxy]phenyl]propanoic acid
CID 144899381
CID 67530586
CID 67530586
3-[3-(2,2-difluoropropyl)phenyl]-2-methylpropanoic acid
CID 84703295
2-methyl-3-[3-(trifluoromethoxy)phenyl]propanal
CID 64666640

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[3-[[(1S,2S)-2-[2-fluoro-5-(trifluoromethoxy)phenyl]cyclopropyl]methoxy]phenyl]-2-methylpropanoic acid?
The IUPAC name of (2S)-3-[3-[[(1S,2S)-2-[2-fluoro-5-(trifluoromethoxy)phenyl]cyclopropyl]methoxy]phenyl]-2-methylpropanoic acid (CID 162617632) is (2S)-3-[3-[[(1S,2S)-2-[2-fluoro-5-(trifluoromethoxy)phenyl]cyclopropyl]methoxy]phenyl]-2-methylpropanoic acid.
What is the SMILES notation for (2S)-3-[3-[[(1S,2S)-2-[2-fluoro-5-(trifluoromethoxy)phenyl]cyclopropyl]methoxy]phenyl]-2-methylpropanoic acid?
The canonical SMILES for (2S)-3-[3-[[(1S,2S)-2-[2-fluoro-5-(trifluoromethoxy)phenyl]cyclopropyl]methoxy]phenyl]-2-methylpropanoic acid is C[C@@H](Cc1cccc(OC[C@H]2C[C@@H]2c2cc(OC(F)(F)F)ccc2F)c1)C(=O)O.
What is the InChIKey of (2S)-3-[3-[[(1S,2S)-2-[2-fluoro-5-(trifluoromethoxy)phenyl]cyclopropyl]methoxy]phenyl]-2-methylpropanoic acid?
The InChIKey is NWAXWHGYWDQYBX-QEORTHHSSA-N. The full InChI is InChI=1S/C21H20F4O4/c1-12(20(26)27)7-13-3-2-4-15(8-13)28-11-14-9-17(14)18-10-16(5-6-19(18)22)29-21(23,24)25/h2-6,8,10,12,14,17H,7,9,11H2,1H3,(H,26,27)/t12-,14+,17-/m0/s1.
What are the key properties of (2S)-3-[3-[[(1S,2S)-2-[2-fluoro-5-(trifluoromethoxy)phenyl]cyclopropyl]methoxy]phenyl]-2-methylpropanoic acid?
(2S)-3-[3-[[(1S,2S)-2-[2-fluoro-5-(trifluoromethoxy)phenyl]cyclopropyl]methoxy]phenyl]-2-methylpropanoic acid has a molecular weight of 412.38 g/mol, XLogP of 5.17, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[3-[[(1S,2S)-2-[2-fluoro-5-(trifluoromethoxy)phenyl]cyclopropyl]methoxy]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 162617632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).