2-[(2S,4S)-2-[4-(2,6-dimethylphenoxy)phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid

C21H22F3NO3 — CID 67085301

IUPAC2-[(2S,4S)-2-[4-(2,6-dimethylphenoxy)phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid
SMILESCc1cccc(C)c1Oc1ccc([C@@]2(CC(=O)O)C[C@H](C(F)(F)F)CN2)cc1
InChIInChI=1S/C21H22F3NO3/c1-13-4-3-5-14(2)19(13)28-17-8-6-15(7-9-17)20(11-18(26)27)10-16(12-25-20)21(22,23)24/h3-9,16,25H,10-12H2,1-2H3,(H,26,27)/t16-,20-/m0/s1
InChIKeyXZBRJSNIIABKQW-JXFKEZNVSA-N
MW393.41 g/mol
LogP4.94
Rot. Bonds5

About 2-[(2S,4S)-2-[4-(2,6-dimethylphenoxy)phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid

2-[(2S,4S)-2-[4-(2,6-dimethylphenoxy)phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid (PubChem CID 67085301) has the molecular formula C21H22F3NO3 and a molecular weight of 393.41 g/mol. Its IUPAC name is 2-[(2S,4S)-2-[4-(2,6-dimethylphenoxy)phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S,4S)-2-[4-(2,6-dimethylphenoxy)phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid
PubChem CID67085301
Molecular FormulaC21H22F3NO3
Molecular Weight393.41 g/mol
Exact Mass393.16
IUPAC Name2-[(2S,4S)-2-[4-(2,6-dimethylphenoxy)phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid
SMILESCc1cccc(C)c1Oc1ccc([C@@]2(CC(=O)O)C[C@H](C(F)(F)F)CN2)cc1
InChIInChI=1S/C21H22F3NO3/c1-13-4-3-5-14(2)19(13)28-17-8-6-15(7-9-17)20(11-18(26)27)10-16(12-25-20)21(22,23)24/h3-9,16,25H,10-12H2,1-2H3,(H,26,27)/t16-,20-/m0/s1
InChIKeyXZBRJSNIIABKQW-JXFKEZNVSA-N
XLogP4.94
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.41
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4S)-2-[4-(2,6-dimethylphenoxy)phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid?
The IUPAC name of 2-[(2S,4S)-2-[4-(2,6-dimethylphenoxy)phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid (CID 67085301) is 2-[(2S,4S)-2-[4-(2,6-dimethylphenoxy)phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid.
What is the SMILES notation for 2-[(2S,4S)-2-[4-(2,6-dimethylphenoxy)phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid?
The canonical SMILES for 2-[(2S,4S)-2-[4-(2,6-dimethylphenoxy)phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid is Cc1cccc(C)c1Oc1ccc([C@@]2(CC(=O)O)C[C@H](C(F)(F)F)CN2)cc1.
What is the InChIKey of 2-[(2S,4S)-2-[4-(2,6-dimethylphenoxy)phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid?
The InChIKey is XZBRJSNIIABKQW-JXFKEZNVSA-N. The full InChI is InChI=1S/C21H22F3NO3/c1-13-4-3-5-14(2)19(13)28-17-8-6-15(7-9-17)20(11-18(26)27)10-16(12-25-20)21(22,23)24/h3-9,16,25H,10-12H2,1-2H3,(H,26,27)/t16-,20-/m0/s1.
What are the key properties of 2-[(2S,4S)-2-[4-(2,6-dimethylphenoxy)phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid?
2-[(2S,4S)-2-[4-(2,6-dimethylphenoxy)phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid has a molecular weight of 393.41 g/mol, XLogP of 4.94, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4S)-2-[4-(2,6-dimethylphenoxy)phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 67085301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).