(3S,4R)-4-(2-methylphenyl)-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid

C19H19F3N2O2 — CID 70783729

IUPAC(3S,4R)-4-(2-methylphenyl)-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid
SMILESCc1ccccc1[C@@H]1CN(Cc2ccc(C(F)(F)F)nc2)C[C@H]1C(=O)O
InChIInChI=1S/C19H19F3N2O2/c1-12-4-2-3-5-14(12)15-10-24(11-16(15)18(25)26)9-13-6-7-17(23-8-13)19(20,21)22/h2-8,15-16H,9-11H2,1H3,(H,25,26)/t15-,16+/m0/s1
InChIKeyBHKBUZYNGCCMQU-JKSUJKDBSA-N
MW364.37 g/mol
LogP3.71
Rot. Bonds4

About (3S,4R)-4-(2-methylphenyl)-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid

(3S,4R)-4-(2-methylphenyl)-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid (PubChem CID 70783729) has the molecular formula C19H19F3N2O2 and a molecular weight of 364.37 g/mol. Its IUPAC name is (3S,4R)-4-(2-methylphenyl)-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-4-(2-methylphenyl)-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid
PubChem CID70783729
Molecular FormulaC19H19F3N2O2
Molecular Weight364.37 g/mol
Exact Mass364.14
IUPAC Name(3S,4R)-4-(2-methylphenyl)-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid
SMILESCc1ccccc1[C@@H]1CN(Cc2ccc(C(F)(F)F)nc2)C[C@H]1C(=O)O
InChIInChI=1S/C19H19F3N2O2/c1-12-4-2-3-5-14(12)15-10-24(11-16(15)18(25)26)9-13-6-7-17(23-8-13)19(20,21)22/h2-8,15-16H,9-11H2,1H3,(H,25,26)/t15-,16+/m0/s1
InChIKeyBHKBUZYNGCCMQU-JKSUJKDBSA-N
XLogP3.71
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.37
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(2-methylphenyl)-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-4-(2-methylphenyl)-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid (CID 70783729) is (3S,4R)-4-(2-methylphenyl)-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-4-(2-methylphenyl)-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-4-(2-methylphenyl)-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid is Cc1ccccc1[C@@H]1CN(Cc2ccc(C(F)(F)F)nc2)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4R)-4-(2-methylphenyl)-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is BHKBUZYNGCCMQU-JKSUJKDBSA-N. The full InChI is InChI=1S/C19H19F3N2O2/c1-12-4-2-3-5-14(12)15-10-24(11-16(15)18(25)26)9-13-6-7-17(23-8-13)19(20,21)22/h2-8,15-16H,9-11H2,1H3,(H,25,26)/t15-,16+/m0/s1.
What are the key properties of (3S,4R)-4-(2-methylphenyl)-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid?
(3S,4R)-4-(2-methylphenyl)-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 364.37 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(2-methylphenyl)-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 70783729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).