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

C23H25F3N2O3 — CID 118301867

IUPAC(2S,3R)-3-cyclopropyl-2-methyl-3-[3-[[1-[3-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]methoxy]phenyl]propanoic acid
SMILESC[C@H](C(=O)O)C(c1cccc(OCC2CN(c3ncccc3C(F)(F)F)C2)c1)C1CC1
InChIInChI=1S/C23H25F3N2O3/c1-14(22(29)30)20(16-7-8-16)17-4-2-5-18(10-17)31-13-15-11-28(12-15)21-19(23(24,25)26)6-3-9-27-21/h2-6,9-10,14-16,20H,7-8,11-13H2,1H3,(H,29,30)/t14-,20?/m0/s1
InChIKeyHPUOUIPFVAPPOX-PVCZSOGJSA-N
MW434.46 g/mol
LogP4.83
Rot. Bonds8

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

(2S,3R)-3-cyclopropyl-2-methyl-3-[3-[[1-[3-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]methoxy]phenyl]propanoic acid (PubChem CID 118301867) 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-[3-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-cyclopropyl-2-methyl-3-[3-[[1-[3-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]methoxy]phenyl]propanoic acid
PubChem CID118301867
Molecular FormulaC23H25F3N2O3
Molecular Weight434.46 g/mol
Exact Mass434.18
IUPAC Name(2S,3R)-3-cyclopropyl-2-methyl-3-[3-[[1-[3-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]methoxy]phenyl]propanoic acid
SMILESC[C@H](C(=O)O)C(c1cccc(OCC2CN(c3ncccc3C(F)(F)F)C2)c1)C1CC1
InChIInChI=1S/C23H25F3N2O3/c1-14(22(29)30)20(16-7-8-16)17-4-2-5-18(10-17)31-13-15-11-28(12-15)21-19(23(24,25)26)6-3-9-27-21/h2-6,9-10,14-16,20H,7-8,11-13H2,1H3,(H,29,30)/t14-,20?/m0/s1
InChIKeyHPUOUIPFVAPPOX-PVCZSOGJSA-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-[3-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]methoxy]phenyl]propanoic acid?
The IUPAC name of (2S,3R)-3-cyclopropyl-2-methyl-3-[3-[[1-[3-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]methoxy]phenyl]propanoic acid (CID 118301867) is (2S,3R)-3-cyclopropyl-2-methyl-3-[3-[[1-[3-(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-[3-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]methoxy]phenyl]propanoic acid?
The canonical SMILES for (2S,3R)-3-cyclopropyl-2-methyl-3-[3-[[1-[3-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]methoxy]phenyl]propanoic acid is C[C@H](C(=O)O)C(c1cccc(OCC2CN(c3ncccc3C(F)(F)F)C2)c1)C1CC1.
What is the InChIKey of (2S,3R)-3-cyclopropyl-2-methyl-3-[3-[[1-[3-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]methoxy]phenyl]propanoic acid?
The InChIKey is HPUOUIPFVAPPOX-PVCZSOGJSA-N. The full InChI is InChI=1S/C23H25F3N2O3/c1-14(22(29)30)20(16-7-8-16)17-4-2-5-18(10-17)31-13-15-11-28(12-15)21-19(23(24,25)26)6-3-9-27-21/h2-6,9-10,14-16,20H,7-8,11-13H2,1H3,(H,29,30)/t14-,20?/m0/s1.
What are the key properties of (2S,3R)-3-cyclopropyl-2-methyl-3-[3-[[1-[3-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]methoxy]phenyl]propanoic acid?
(2S,3R)-3-cyclopropyl-2-methyl-3-[3-[[1-[3-(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-[3-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 118301867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).