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

C21H14F12N2O2 — CID 87158454

IUPACmethyl 6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylate
SMILESCOC(=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/C21H14F12N2O2/c1-37-16(36)13-8-34-15(7-14(13)20(28,29)30)35-3-2-17(9-35,21(31,32)33)10-4-11(18(22,23)24)6-12(5-10)19(25,26)27/h4-8H,2-3,9H2,1H3
InChIKeyVACMMWDKWWCOJI-UHFFFAOYSA-N
MW554.33 g/mol
LogP6.64
Rot. Bonds3

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

methyl 6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 87158454) has the molecular formula C21H14F12N2O2 and a molecular weight of 554.33 g/mol. Its IUPAC name is methyl 6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID87158454
Molecular FormulaC21H14F12N2O2
Molecular Weight554.33 g/mol
Exact Mass554.09
IUPAC Namemethyl 6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylate
SMILESCOC(=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/C21H14F12N2O2/c1-37-16(36)13-8-34-15(7-14(13)20(28,29)30)35-3-2-17(9-35,21(31,32)33)10-4-11(18(22,23)24)6-12(5-10)19(25,26)27/h4-8H,2-3,9H2,1H3
InChIKeyVACMMWDKWWCOJI-UHFFFAOYSA-N
XLogP6.64
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.33
LogP ≤ 56.64
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-(trifluoromethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of methyl 6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylate (CID 87158454) is methyl 6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylate is COC(=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 methyl 6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is VACMMWDKWWCOJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F12N2O2/c1-37-16(36)13-8-34-15(7-14(13)20(28,29)30)35-3-2-17(9-35,21(31,32)33)10-4-11(18(22,23)24)6-12(5-10)19(25,26)27/h4-8H,2-3,9H2,1H3.
What are the key properties of methyl 6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylate?
methyl 6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 554.33 g/mol, XLogP of 6.64, 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-(trifluoromethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 87158454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).