(2S,3R)-3-cyclopropyl-2-methyl-3-[3-[[1-[6-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]methoxy]phenyl]propanoic acid

C23H25F3N2O3 — CID 122694576

IUPAC(2S,3R)-3-cyclopropyl-2-methyl-3-[3-[[1-[6-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]methoxy]phenyl]propanoic acid
SMILESC[C@H](C(=O)O)[C@H](c1cccc(OCC2CN(c3cccc(C(F)(F)F)n3)C2)c1)C1CC1
InChIInChI=1S/C23H25F3N2O3/c1-14(22(29)30)21(16-8-9-16)17-4-2-5-18(10-17)31-13-15-11-28(12-15)20-7-3-6-19(27-20)23(24,25)26/h2-7,10,14-16,21H,8-9,11-13H2,1H3,(H,29,30)/t14-,21-/m0/s1
InChIKeyKQFYSWDPXQZORL-QKKBWIMNSA-N
MW434.46 g/mol
LogP4.83
Rot. Bonds8

About (2S,3R)-3-cyclopropyl-2-methyl-3-[3-[[1-[6-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]methoxy]phenyl]propanoic acid

(2S,3R)-3-cyclopropyl-2-methyl-3-[3-[[1-[6-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]methoxy]phenyl]propanoic acid (PubChem CID 122694576) has the molecular formula C23H25F3N2O3 and a molecular weight of 434.46 g/mol. Its IUPAC name is (2S,3R)-3-cyclopropyl-2-methyl-3-[3-[[1-[6-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-cyclopropyl-2-methyl-3-[3-[[1-[6-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]methoxy]phenyl]propanoic acid
PubChem CID122694576
Molecular FormulaC23H25F3N2O3
Molecular Weight434.46 g/mol
Exact Mass434.18
IUPAC Name(2S,3R)-3-cyclopropyl-2-methyl-3-[3-[[1-[6-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]methoxy]phenyl]propanoic acid
SMILESC[C@H](C(=O)O)[C@H](c1cccc(OCC2CN(c3cccc(C(F)(F)F)n3)C2)c1)C1CC1
InChIInChI=1S/C23H25F3N2O3/c1-14(22(29)30)21(16-8-9-16)17-4-2-5-18(10-17)31-13-15-11-28(12-15)20-7-3-6-19(27-20)23(24,25)26/h2-7,10,14-16,21H,8-9,11-13H2,1H3,(H,29,30)/t14-,21-/m0/s1
InChIKeyKQFYSWDPXQZORL-QKKBWIMNSA-N
XLogP4.83
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.46
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-cyclopropyl-2-methyl-3-[3-[[1-[6-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]methoxy]phenyl]propanoic acid?
The IUPAC name of (2S,3R)-3-cyclopropyl-2-methyl-3-[3-[[1-[6-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]methoxy]phenyl]propanoic acid (CID 122694576) is (2S,3R)-3-cyclopropyl-2-methyl-3-[3-[[1-[6-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for (2S,3R)-3-cyclopropyl-2-methyl-3-[3-[[1-[6-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]methoxy]phenyl]propanoic acid?
The canonical SMILES for (2S,3R)-3-cyclopropyl-2-methyl-3-[3-[[1-[6-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]methoxy]phenyl]propanoic acid is C[C@H](C(=O)O)[C@H](c1cccc(OCC2CN(c3cccc(C(F)(F)F)n3)C2)c1)C1CC1.
What is the InChIKey of (2S,3R)-3-cyclopropyl-2-methyl-3-[3-[[1-[6-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]methoxy]phenyl]propanoic acid?
The InChIKey is KQFYSWDPXQZORL-QKKBWIMNSA-N. The full InChI is InChI=1S/C23H25F3N2O3/c1-14(22(29)30)21(16-8-9-16)17-4-2-5-18(10-17)31-13-15-11-28(12-15)20-7-3-6-19(27-20)23(24,25)26/h2-7,10,14-16,21H,8-9,11-13H2,1H3,(H,29,30)/t14-,21-/m0/s1.
What are the key properties of (2S,3R)-3-cyclopropyl-2-methyl-3-[3-[[1-[6-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]methoxy]phenyl]propanoic acid?
(2S,3R)-3-cyclopropyl-2-methyl-3-[3-[[1-[6-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]methoxy]phenyl]propanoic acid has a molecular weight of 434.46 g/mol, XLogP of 4.83, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-cyclopropyl-2-methyl-3-[3-[[1-[6-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 122694576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).