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Methyl 6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-methylpyrrolidin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylate

C21H17F9N2O2 — CID 88585389

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACmethyl 6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-methylpyrrolidin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1cnc(N2CCC(C)(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)cc1C(F)(F)F
InChIInChI=1S/C21H17F9N2O2/c1-18(11-5-12(19(22,23)24)7-13(6-11)20(25,26)27)3-4-32(10-18)16-8-15(21(28,29)30)14(9-31-16)17(33)34-2/h5-9H,3-4,10H2,1-2H3
InChIKeyFGRITQHSRJTFDS-UHFFFAOYSA-N
MW500.36 g/mol
LogP6.09
Rot. Bonds3

About Methyl 6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-methylpyrrolidin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylate

Methyl 6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-methylpyrrolidin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 88585389) has the molecular formula C21H17F9N2O2 and a molecular weight of 500.36 g/mol. Its IUPAC name is methyl 6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-methylpyrrolidin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound NameMethyl 6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-methylpyrrolidin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID88585389
Molecular FormulaC21H17F9N2O2
Molecular Weight500.36 g/mol
Exact Mass500.11
IUPAC Namemethyl 6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-methylpyrrolidin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1cnc(N2CCC(C)(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)cc1C(F)(F)F
InChIInChI=1S/C21H17F9N2O2/c1-18(11-5-12(19(22,23)24)7-13(6-11)20(25,26)27)3-4-32(10-18)16-8-15(21(28,29)30)14(9-31-16)17(33)34-2/h5-9H,3-4,10H2,1-2H3
InChIKeyFGRITQHSRJTFDS-UHFFFAOYSA-N
XLogP6.09
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.36
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of Methyl 6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-methylpyrrolidin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of Methyl 6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-methylpyrrolidin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylate (CID 88585389) is methyl 6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-methylpyrrolidin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for Methyl 6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-methylpyrrolidin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for Methyl 6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-methylpyrrolidin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylate is COC(=O)c1cnc(N2CCC(C)(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)cc1C(F)(F)F.
What is the InChIKey of Methyl 6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-methylpyrrolidin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is FGRITQHSRJTFDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F9N2O2/c1-18(11-5-12(19(22,23)24)7-13(6-11)20(25,26)27)3-4-32(10-18)16-8-15(21(28,29)30)14(9-31-16)17(33)34-2/h5-9H,3-4,10H2,1-2H3.
What are the key properties of Methyl 6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-methylpyrrolidin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylate?
Methyl 6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-methylpyrrolidin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 500.36 g/mol, XLogP of 6.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for Methyl 6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-methylpyrrolidin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 88585389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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