6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylic acid

C20H12F12N2O2 — CID 87158550

IUPAC6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESO=C(O)c1cnc(N2CCC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(F)(F)F)C2)cc1C(F)(F)F
InChIInChI=1S/C20H12F12N2O2/c21-17(22,23)10-3-9(4-11(5-10)18(24,25)26)16(20(30,31)32)1-2-34(8-16)14-6-13(19(27,28)29)12(7-33-14)15(35)36/h3-7H,1-2,8H2,(H,35,36)
InChIKeyGGYGBBIAQJDOLH-UHFFFAOYSA-N
MW540.30 g/mol
LogP6.55
Rot. Bonds3

About 6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylic acid

6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylic acid (PubChem CID 87158550) has the molecular formula C20H12F12N2O2 and a molecular weight of 540.30 g/mol. Its IUPAC name is 6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylic acid
PubChem CID87158550
Molecular FormulaC20H12F12N2O2
Molecular Weight540.30 g/mol
Exact Mass540.07
IUPAC Name6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESO=C(O)c1cnc(N2CCC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(F)(F)F)C2)cc1C(F)(F)F
InChIInChI=1S/C20H12F12N2O2/c21-17(22,23)10-3-9(4-11(5-10)18(24,25)26)16(20(30,31)32)1-2-34(8-16)14-6-13(19(27,28)29)12(7-33-14)15(35)36/h3-7H,1-2,8H2,(H,35,36)
InChIKeyGGYGBBIAQJDOLH-UHFFFAOYSA-N
XLogP6.55
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.30
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylic acid?
The IUPAC name of 6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylic acid (CID 87158550) is 6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylic acid?
The canonical SMILES for 6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylic acid is O=C(O)c1cnc(N2CCC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(F)(F)F)C2)cc1C(F)(F)F.
What is the InChIKey of 6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylic acid?
The InChIKey is GGYGBBIAQJDOLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F12N2O2/c21-17(22,23)10-3-9(4-11(5-10)18(24,25)26)16(20(30,31)32)1-2-34(8-16)14-6-13(19(27,28)29)12(7-33-14)15(35)36/h3-7H,1-2,8H2,(H,35,36).
What are the key properties of 6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylic acid?
6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylic acid has a molecular weight of 540.30 g/mol, XLogP of 6.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 87158550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).