2-[(3R)-3-[2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]pyrrolidin-1-yl]acetic acid

C18H17F3N2O2 — CID 95122056

IUPAC2-[(3R)-3-[2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]pyrrolidin-1-yl]acetic acid
SMILESO=C(O)CN1CC[C@H](c2ccnc(-c3ccc(C(F)(F)F)cc3)c2)C1
InChIInChI=1S/C18H17F3N2O2/c19-18(20,21)15-3-1-12(2-4-15)16-9-13(5-7-22-16)14-6-8-23(10-14)11-17(24)25/h1-5,7,9,14H,6,8,10-11H2,(H,24,25)/t14-/m0/s1
InChIKeyQMTBDHILHVDXTQ-AWEZNQCLSA-N
MW350.34 g/mol
LogP3.64
Rot. Bonds4

About 2-[(3R)-3-[2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]pyrrolidin-1-yl]acetic acid

2-[(3R)-3-[2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]pyrrolidin-1-yl]acetic acid (PubChem CID 95122056) has the molecular formula C18H17F3N2O2 and a molecular weight of 350.34 g/mol. Its IUPAC name is 2-[(3R)-3-[2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]pyrrolidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R)-3-[2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]pyrrolidin-1-yl]acetic acid
PubChem CID95122056
Molecular FormulaC18H17F3N2O2
Molecular Weight350.34 g/mol
Exact Mass350.12
IUPAC Name2-[(3R)-3-[2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]pyrrolidin-1-yl]acetic acid
SMILESO=C(O)CN1CC[C@H](c2ccnc(-c3ccc(C(F)(F)F)cc3)c2)C1
InChIInChI=1S/C18H17F3N2O2/c19-18(20,21)15-3-1-12(2-4-15)16-9-13(5-7-22-16)14-6-8-23(10-14)11-17(24)25/h1-5,7,9,14H,6,8,10-11H2,(H,24,25)/t14-/m0/s1
InChIKeyQMTBDHILHVDXTQ-AWEZNQCLSA-N
XLogP3.64
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.34
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3S)-3-[2-(3-acetylphenyl)-4-pyridinyl]pyrrolidin-1-yl]acetic acid
CID 95135293
2-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetic acid
CID 66329032
1-[3-[4-[1-(pyrimidin-5-ylmethyl)pyrrolidin-3-yl]-2-pyridinyl]phenyl]ethanone
CID 50963042
[4-[4-[(3S)-1-[(2-methoxypyrimidin-5-yl)methyl]pyrrolidin-3-yl]-2-pyridinyl]phenyl]methanol
CID 95131742
2-[(3R)-3-(4-methylpyrimidin-2-yl)pyrrolidin-1-yl]acetic acid
CID 124954393
2-(4-tert-butylphenyl)-4-cyclopentylpyridine
CID 140722906
2-pyridin-4-yl-4-[(3S)-1-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrrolidin-3-yl]pyridine
CID 95119958
[4-[4-(1-methylpiperidin-4-yl)-2-pyridinyl]phenyl]methanol
CID 95825449
2-[[(3S)-3-[2-(3-methoxyphenyl)-4-pyridinyl]pyrrolidin-1-yl]methyl]benzoic acid
CID 95125885
2,4-bis[4-(trifluoromethyl)phenyl]pyridine
CID 134617794
1-ethyl-3-[4-(trifluoromethyl)phenyl]pyrrolidine
CID 57299449
3-[4-[1-[3-(dimethylamino)-2,2-dimethylpropyl]pyrrolidin-3-yl]-2-pyridinyl]phenol
CID 50975781

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-[2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]pyrrolidin-1-yl]acetic acid?
The IUPAC name of 2-[(3R)-3-[2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]pyrrolidin-1-yl]acetic acid (CID 95122056) is 2-[(3R)-3-[2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]pyrrolidin-1-yl]acetic acid.
What is the SMILES notation for 2-[(3R)-3-[2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]pyrrolidin-1-yl]acetic acid?
The canonical SMILES for 2-[(3R)-3-[2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]pyrrolidin-1-yl]acetic acid is O=C(O)CN1CC[C@H](c2ccnc(-c3ccc(C(F)(F)F)cc3)c2)C1.
What is the InChIKey of 2-[(3R)-3-[2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]pyrrolidin-1-yl]acetic acid?
The InChIKey is QMTBDHILHVDXTQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H17F3N2O2/c19-18(20,21)15-3-1-12(2-4-15)16-9-13(5-7-22-16)14-6-8-23(10-14)11-17(24)25/h1-5,7,9,14H,6,8,10-11H2,(H,24,25)/t14-/m0/s1.
What are the key properties of 2-[(3R)-3-[2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]pyrrolidin-1-yl]acetic acid?
2-[(3R)-3-[2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]pyrrolidin-1-yl]acetic acid has a molecular weight of 350.34 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-[2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 95122056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).