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

C26H27F6NO3 — CID 118301900

IUPAC(3S)-3-[3-[[1-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl]azetidin-3-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid
SMILESCC(c1cc(C(F)(F)F)ccc1C(F)(F)F)N1CC(COc2cccc([C@@H](CC(=O)O)C3CC3)c2)C1
InChIInChI=1S/C26H27F6NO3/c1-15(21-10-19(25(27,28)29)7-8-23(21)26(30,31)32)33-12-16(13-33)14-36-20-4-2-3-18(9-20)22(11-24(34)35)17-5-6-17/h2-4,7-10,15-17,22H,5-6,11-14H2,1H3,(H,34,35)/t15?,22-/m0/s1
InChIKeyOVXZAGUNRMYSAI-CEISFSOZSA-N
MW515.49 g/mol
LogP6.76
Rot. Bonds9

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

(3S)-3-[3-[[1-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl]azetidin-3-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid (PubChem CID 118301900) has the molecular formula C26H27F6NO3 and a molecular weight of 515.49 g/mol. Its IUPAC name is (3S)-3-[3-[[1-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl]azetidin-3-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid.

Molecular Properties

Compound Name(3S)-3-[3-[[1-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl]azetidin-3-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid
PubChem CID118301900
Molecular FormulaC26H27F6NO3
Molecular Weight515.49 g/mol
Exact Mass515.19
IUPAC Name(3S)-3-[3-[[1-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl]azetidin-3-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid
SMILESCC(c1cc(C(F)(F)F)ccc1C(F)(F)F)N1CC(COc2cccc([C@@H](CC(=O)O)C3CC3)c2)C1
InChIInChI=1S/C26H27F6NO3/c1-15(21-10-19(25(27,28)29)7-8-23(21)26(30,31)32)33-12-16(13-33)14-36-20-4-2-3-18(9-20)22(11-24(34)35)17-5-6-17/h2-4,7-10,15-17,22H,5-6,11-14H2,1H3,(H,34,35)/t15?,22-/m0/s1
InChIKeyOVXZAGUNRMYSAI-CEISFSOZSA-N
XLogP6.76
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.49
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-[[1-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl]azetidin-3-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid?
The IUPAC name of (3S)-3-[3-[[1-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl]azetidin-3-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid (CID 118301900) is (3S)-3-[3-[[1-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl]azetidin-3-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid.
What is the SMILES notation for (3S)-3-[3-[[1-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl]azetidin-3-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid?
The canonical SMILES for (3S)-3-[3-[[1-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl]azetidin-3-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid is CC(c1cc(C(F)(F)F)ccc1C(F)(F)F)N1CC(COc2cccc([C@@H](CC(=O)O)C3CC3)c2)C1.
What is the InChIKey of (3S)-3-[3-[[1-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl]azetidin-3-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid?
The InChIKey is OVXZAGUNRMYSAI-CEISFSOZSA-N. The full InChI is InChI=1S/C26H27F6NO3/c1-15(21-10-19(25(27,28)29)7-8-23(21)26(30,31)32)33-12-16(13-33)14-36-20-4-2-3-18(9-20)22(11-24(34)35)17-5-6-17/h2-4,7-10,15-17,22H,5-6,11-14H2,1H3,(H,34,35)/t15?,22-/m0/s1.
What are the key properties of (3S)-3-[3-[[1-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl]azetidin-3-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid?
(3S)-3-[3-[[1-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl]azetidin-3-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid has a molecular weight of 515.49 g/mol, XLogP of 6.76, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-[[1-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl]azetidin-3-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid is sourced from PubChem (CID 118301900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).