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

C12H10F6N2O2 — CID 122063982

IUPAC(3S,4S)-4-(trifluoromethyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(c2ncccc2C(F)(F)F)C[C@H]1C(F)(F)F
InChIInChI=1S/C12H10F6N2O2/c13-11(14,15)7-2-1-3-19-9(7)20-4-6(10(21)22)8(5-20)12(16,17)18/h1-3,6,8H,4-5H2,(H,21,22)/t6-,8-/m1/s1
InChIKeyHAGJPIWNPRULGR-HTRCEHHLSA-N
MW328.21 g/mol
LogP2.80
Rot. Bonds2

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

(3S,4S)-4-(trifluoromethyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidine-3-carboxylic acid (PubChem CID 122063982) has the molecular formula C12H10F6N2O2 and a molecular weight of 328.21 g/mol. Its IUPAC name is (3S,4S)-4-(trifluoromethyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-(trifluoromethyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidine-3-carboxylic acid
PubChem CID122063982
Molecular FormulaC12H10F6N2O2
Molecular Weight328.21 g/mol
Exact Mass328.06
IUPAC Name(3S,4S)-4-(trifluoromethyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(c2ncccc2C(F)(F)F)C[C@H]1C(F)(F)F
InChIInChI=1S/C12H10F6N2O2/c13-11(14,15)7-2-1-3-19-9(7)20-4-6(10(21)22)8(5-20)12(16,17)18/h1-3,6,8H,4-5H2,(H,21,22)/t6-,8-/m1/s1
InChIKeyHAGJPIWNPRULGR-HTRCEHHLSA-N
XLogP2.80
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4S)-1-(3-chloro-2-pyridinyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122063997
(3R)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidine-3-carboxylic acid
CID 94918055
(3S,4S)-1-(3-fluoro-2-pyridinyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 120923487
(3S,4S)-1-(3-pyrrolidin-1-ylquinoxalin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122064050
(3aR,6aS)-5-[3-(trifluoromethyl)-2-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 114042570
4-hydroxy-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxylic acid
CID 16794593
2-(4-chloropiperidin-1-yl)-3-(trifluoromethyl)pyridine
CID 63388486
(3S,4S)-4-(trifluoromethyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid
CID 122064060
(3S)-3-methyl-1-[3-(trifluoromethyl)-2-pyridinyl]piperazine
CID 68719907
(2S)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxylic acid
CID 28873916
(3S,4S)-1-(3-morpholin-4-ylquinoxalin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122064048
1-[3-(trifluoromethyl)-2-pyridinyl]piperidine-3-carboxamide
CID 47174336

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-(trifluoromethyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-4-(trifluoromethyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidine-3-carboxylic acid (CID 122063982) is (3S,4S)-4-(trifluoromethyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-(trifluoromethyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-4-(trifluoromethyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(c2ncccc2C(F)(F)F)C[C@H]1C(F)(F)F.
What is the InChIKey of (3S,4S)-4-(trifluoromethyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidine-3-carboxylic acid?
The InChIKey is HAGJPIWNPRULGR-HTRCEHHLSA-N. The full InChI is InChI=1S/C12H10F6N2O2/c13-11(14,15)7-2-1-3-19-9(7)20-4-6(10(21)22)8(5-20)12(16,17)18/h1-3,6,8H,4-5H2,(H,21,22)/t6-,8-/m1/s1.
What are the key properties of (3S,4S)-4-(trifluoromethyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidine-3-carboxylic acid?
(3S,4S)-4-(trifluoromethyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidine-3-carboxylic acid has a molecular weight of 328.21 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-(trifluoromethyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122063982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).