4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzoic acid

C15H19F3N2O2 — CID 68690348

IUPAC4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzoic acid
SMILESCN(C)[C@@H]1CCN(Cc2ccc(C(=O)O)cc2C(F)(F)F)C1
InChIInChI=1S/C15H19F3N2O2/c1-19(2)12-5-6-20(9-12)8-11-4-3-10(14(21)22)7-13(11)15(16,17)18/h3-4,7,12H,5-6,8-9H2,1-2H3,(H,21,22)/t12-/m1/s1
InChIKeyJQQBMLYOMLPPHQ-GFCCVEGCSA-N
MW316.32 g/mol
LogP2.54
Rot. Bonds4

About 4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzoic acid

4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzoic acid (PubChem CID 68690348) has the molecular formula C15H19F3N2O2 and a molecular weight of 316.32 g/mol. Its IUPAC name is 4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzoic acid
PubChem CID68690348
Molecular FormulaC15H19F3N2O2
Molecular Weight316.32 g/mol
Exact Mass316.14
IUPAC Name4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzoic acid
SMILESCN(C)[C@@H]1CCN(Cc2ccc(C(=O)O)cc2C(F)(F)F)C1
InChIInChI=1S/C15H19F3N2O2/c1-19(2)12-5-6-20(9-12)8-11-4-3-10(14(21)22)7-13(11)15(16,17)18/h3-4,7,12H,5-6,8-9H2,1-2H3,(H,21,22)/t12-/m1/s1
InChIKeyJQQBMLYOMLPPHQ-GFCCVEGCSA-N
XLogP2.54
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.32
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N,N-dimethyl-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine
CID 90269557
4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]benzoic acid
CID 90269710
3-[[4-(dimethylamino)piperidin-1-yl]methyl]-4-fluorobenzoic acid
CID 63068446
3-bromo-4-[[4-(dimethylamino)piperidin-1-yl]methyl]benzoic acid
CID 102767053
4-[(dimethylamino)methyl]-3-(trifluoromethyl)benzoic acid
CID 68848835
2-[(5-chloro-2-ethylsulfonylphenyl)methylamino]-1-[4-[[(3S)-3-(dimethylamino)piperidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]ethanone
CID 134548671
3-[[4-(dimethylamino)piperidin-1-yl]methyl]-4-methoxybenzoic acid
CID 62019164
2-[3-[2-(6-acetyl-7H-cyclopenta[b]pyridin-3-yl)ethyl]-4-methylphenyl]-1-[4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]ethanone
CID 157312484
methyl 3-[2-[3-[2-[4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-4-methylphenyl]ethyl]-7H-cyclopenta[b]pyridine-6-carboxylate
CID 157160006
N-[3-[[(2-acetyl-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]methyl]-4-fluorophenyl]-4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzamide
CID 90269495
4-(methylaminomethyl)-3-(trifluoromethyl)benzoic acid
CID 117219352
[3-(dimethylamino)pyrrolidin-1-yl]-[4-methyl-3-(trifluoromethyl)phenyl]methanone
CID 71166836

Frequently Asked Questions

What is the IUPAC name of 4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzoic acid?
The IUPAC name of 4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzoic acid (CID 68690348) is 4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzoic acid?
The canonical SMILES for 4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzoic acid is CN(C)[C@@H]1CCN(Cc2ccc(C(=O)O)cc2C(F)(F)F)C1.
What is the InChIKey of 4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzoic acid?
The InChIKey is JQQBMLYOMLPPHQ-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H19F3N2O2/c1-19(2)12-5-6-20(9-12)8-11-4-3-10(14(21)22)7-13(11)15(16,17)18/h3-4,7,12H,5-6,8-9H2,1-2H3,(H,21,22)/t12-/m1/s1.
What are the key properties of 4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzoic acid?
4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzoic acid has a molecular weight of 316.32 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 68690348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).