(2S,3R)-3-[3-[[1-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl]azetidin-3-yl]methoxy]phenyl]-3-cyclopropyl-2-methylpropanoic acid

C27H29F6NO3 — CID 91827421

IUPAC(2S,3R)-3-[3-[[1-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl]azetidin-3-yl]methoxy]phenyl]-3-cyclopropyl-2-methylpropanoic acid
SMILESCC(c1cc(C(F)(F)F)ccc1C(F)(F)F)N1CC(COc2cccc([C@H](C3CC3)[C@H](C)C(=O)O)c2)C1
InChIInChI=1S/C27H29F6NO3/c1-15(25(35)36)24(18-6-7-18)19-4-3-5-21(10-19)37-14-17-12-34(13-17)16(2)22-11-20(26(28,29)30)8-9-23(22)27(31,32)33/h3-5,8-11,15-18,24H,6-7,12-14H2,1-2H3,(H,35,36)/t15-,16?,24-/m0/s1
InChIKeyFWRWCJVLQDKKRG-GCIQOJCMSA-N
MW529.52 g/mol
LogP7.01
Rot. Bonds9

About (2S,3R)-3-[3-[[1-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl]azetidin-3-yl]methoxy]phenyl]-3-cyclopropyl-2-methylpropanoic acid

(2S,3R)-3-[3-[[1-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl]azetidin-3-yl]methoxy]phenyl]-3-cyclopropyl-2-methylpropanoic acid (PubChem CID 91827421) has the molecular formula C27H29F6NO3 and a molecular weight of 529.52 g/mol. Its IUPAC name is (2S,3R)-3-[3-[[1-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl]azetidin-3-yl]methoxy]phenyl]-3-cyclopropyl-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-[3-[[1-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl]azetidin-3-yl]methoxy]phenyl]-3-cyclopropyl-2-methylpropanoic acid
PubChem CID91827421
Molecular FormulaC27H29F6NO3
Molecular Weight529.52 g/mol
Exact Mass529.21
IUPAC Name(2S,3R)-3-[3-[[1-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl]azetidin-3-yl]methoxy]phenyl]-3-cyclopropyl-2-methylpropanoic acid
SMILESCC(c1cc(C(F)(F)F)ccc1C(F)(F)F)N1CC(COc2cccc([C@H](C3CC3)[C@H](C)C(=O)O)c2)C1
InChIInChI=1S/C27H29F6NO3/c1-15(25(35)36)24(18-6-7-18)19-4-3-5-21(10-19)37-14-17-12-34(13-17)16(2)22-11-20(26(28,29)30)8-9-23(22)27(31,32)33/h3-5,8-11,15-18,24H,6-7,12-14H2,1-2H3,(H,35,36)/t15-,16?,24-/m0/s1
InChIKeyFWRWCJVLQDKKRG-GCIQOJCMSA-N
XLogP7.01
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.52
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[3-[[1-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl]azetidin-3-yl]methoxy]phenyl]-3-cyclopropyl-2-methylpropanoic acid?
The IUPAC name of (2S,3R)-3-[3-[[1-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl]azetidin-3-yl]methoxy]phenyl]-3-cyclopropyl-2-methylpropanoic acid (CID 91827421) is (2S,3R)-3-[3-[[1-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl]azetidin-3-yl]methoxy]phenyl]-3-cyclopropyl-2-methylpropanoic acid.
What is the SMILES notation for (2S,3R)-3-[3-[[1-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl]azetidin-3-yl]methoxy]phenyl]-3-cyclopropyl-2-methylpropanoic acid?
The canonical SMILES for (2S,3R)-3-[3-[[1-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl]azetidin-3-yl]methoxy]phenyl]-3-cyclopropyl-2-methylpropanoic acid is CC(c1cc(C(F)(F)F)ccc1C(F)(F)F)N1CC(COc2cccc([C@H](C3CC3)[C@H](C)C(=O)O)c2)C1.
What is the InChIKey of (2S,3R)-3-[3-[[1-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl]azetidin-3-yl]methoxy]phenyl]-3-cyclopropyl-2-methylpropanoic acid?
The InChIKey is FWRWCJVLQDKKRG-GCIQOJCMSA-N. The full InChI is InChI=1S/C27H29F6NO3/c1-15(25(35)36)24(18-6-7-18)19-4-3-5-21(10-19)37-14-17-12-34(13-17)16(2)22-11-20(26(28,29)30)8-9-23(22)27(31,32)33/h3-5,8-11,15-18,24H,6-7,12-14H2,1-2H3,(H,35,36)/t15-,16?,24-/m0/s1.
What are the key properties of (2S,3R)-3-[3-[[1-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl]azetidin-3-yl]methoxy]phenyl]-3-cyclopropyl-2-methylpropanoic acid?
(2S,3R)-3-[3-[[1-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl]azetidin-3-yl]methoxy]phenyl]-3-cyclopropyl-2-methylpropanoic acid has a molecular weight of 529.52 g/mol, XLogP of 7.01, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[3-[[1-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl]azetidin-3-yl]methoxy]phenyl]-3-cyclopropyl-2-methylpropanoic acid is sourced from PubChem (CID 91827421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).