(2S)-1-[4,6-bis(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxylic acid

C12H10F6N2O2 — CID 166155818

IUPAC(2S)-1-[4,6-bis(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1c1cc(C(F)(F)F)cc(C(F)(F)F)n1
InChIInChI=1S/C12H10F6N2O2/c13-11(14,15)6-4-8(12(16,17)18)19-9(5-6)20-3-1-2-7(20)10(21)22/h4-5,7H,1-3H2,(H,21,22)/t7-/m0/s1
InChIKeyYJYPSQRCPZLRRX-ZETCQYMHSA-N
MW328.21 g/mol
LogP3.17
Rot. Bonds2

About (2S)-1-[4,6-bis(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxylic acid

(2S)-1-[4,6-bis(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxylic acid (PubChem CID 166155818) has the molecular formula C12H10F6N2O2 and a molecular weight of 328.21 g/mol. Its IUPAC name is (2S)-1-[4,6-bis(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[4,6-bis(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxylic acid
PubChem CID166155818
Molecular FormulaC12H10F6N2O2
Molecular Weight328.21 g/mol
Exact Mass328.06
IUPAC Name(2S)-1-[4,6-bis(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1c1cc(C(F)(F)F)cc(C(F)(F)F)n1
InChIInChI=1S/C12H10F6N2O2/c13-11(14,15)6-4-8(12(16,17)18)19-9(5-6)20-3-1-2-7(20)10(21)22/h4-5,7H,1-3H2,(H,21,22)/t7-/m0/s1
InChIKeyYJYPSQRCPZLRRX-ZETCQYMHSA-N
XLogP3.17
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 ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4,6-bis(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[4,6-bis(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxylic acid (CID 166155818) is (2S)-1-[4,6-bis(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[4,6-bis(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[4,6-bis(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CCCN1c1cc(C(F)(F)F)cc(C(F)(F)F)n1.
What is the InChIKey of (2S)-1-[4,6-bis(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxylic acid?
The InChIKey is YJYPSQRCPZLRRX-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H10F6N2O2/c13-11(14,15)6-4-8(12(16,17)18)19-9(5-6)20-3-1-2-7(20)10(21)22/h4-5,7H,1-3H2,(H,21,22)/t7-/m0/s1.
What are the key properties of (2S)-1-[4,6-bis(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[4,6-bis(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxylic acid has a molecular weight of 328.21 g/mol, XLogP of 3.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4,6-bis(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 166155818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).