benzyl 3-[2-(4-fluorophenyl)-6-(3,3,3-trifluoroprop-1-en-2-yl)-4-pyridinyl]-3-methylpyrrolidine-1-carboxylate

C27H24F4N2O2 — CID 139332077

IUPACbenzyl 3-[2-(4-fluorophenyl)-6-(3,3,3-trifluoroprop-1-en-2-yl)-4-pyridinyl]-3-methylpyrrolidine-1-carboxylate
SMILESC=C(c1cc(C2(C)CCN(C(=O)OCc3ccccc3)C2)cc(-c2ccc(F)cc2)n1)C(F)(F)F
InChIInChI=1S/C27H24F4N2O2/c1-18(27(29,30)31)23-14-21(15-24(32-23)20-8-10-22(28)11-9-20)26(2)12-13-33(17-26)25(34)35-16-19-6-4-3-5-7-19/h3-11,14-15H,1,12-13,16-17H2,2H3
InChIKeyUYDJVEUBWFNYSN-UHFFFAOYSA-N
MW484.49 g/mol
LogP6.76
Rot. Bonds5

About benzyl 3-[2-(4-fluorophenyl)-6-(3,3,3-trifluoroprop-1-en-2-yl)-4-pyridinyl]-3-methylpyrrolidine-1-carboxylate

benzyl 3-[2-(4-fluorophenyl)-6-(3,3,3-trifluoroprop-1-en-2-yl)-4-pyridinyl]-3-methylpyrrolidine-1-carboxylate (PubChem CID 139332077) has the molecular formula C27H24F4N2O2 and a molecular weight of 484.49 g/mol. Its IUPAC name is benzyl 3-[2-(4-fluorophenyl)-6-(3,3,3-trifluoroprop-1-en-2-yl)-4-pyridinyl]-3-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[2-(4-fluorophenyl)-6-(3,3,3-trifluoroprop-1-en-2-yl)-4-pyridinyl]-3-methylpyrrolidine-1-carboxylate
PubChem CID139332077
Molecular FormulaC27H24F4N2O2
Molecular Weight484.49 g/mol
Exact Mass484.18
IUPAC Namebenzyl 3-[2-(4-fluorophenyl)-6-(3,3,3-trifluoroprop-1-en-2-yl)-4-pyridinyl]-3-methylpyrrolidine-1-carboxylate
SMILESC=C(c1cc(C2(C)CCN(C(=O)OCc3ccccc3)C2)cc(-c2ccc(F)cc2)n1)C(F)(F)F
InChIInChI=1S/C27H24F4N2O2/c1-18(27(29,30)31)23-14-21(15-24(32-23)20-8-10-22(28)11-9-20)26(2)12-13-33(17-26)25(34)35-16-19-6-4-3-5-7-19/h3-11,14-15H,1,12-13,16-17H2,2H3
InChIKeyUYDJVEUBWFNYSN-UHFFFAOYSA-N
XLogP6.76
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.49
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzyl 3-[2-(4-fluorophenyl)-6-(3,3,3-trifluoroprop-1-en-2-yl)-4-pyridinyl]-3-methylpyrrolidine-1-carboxylate?
The IUPAC name of benzyl 3-[2-(4-fluorophenyl)-6-(3,3,3-trifluoroprop-1-en-2-yl)-4-pyridinyl]-3-methylpyrrolidine-1-carboxylate (CID 139332077) is benzyl 3-[2-(4-fluorophenyl)-6-(3,3,3-trifluoroprop-1-en-2-yl)-4-pyridinyl]-3-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 3-[2-(4-fluorophenyl)-6-(3,3,3-trifluoroprop-1-en-2-yl)-4-pyridinyl]-3-methylpyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 3-[2-(4-fluorophenyl)-6-(3,3,3-trifluoroprop-1-en-2-yl)-4-pyridinyl]-3-methylpyrrolidine-1-carboxylate is C=C(c1cc(C2(C)CCN(C(=O)OCc3ccccc3)C2)cc(-c2ccc(F)cc2)n1)C(F)(F)F.
What is the InChIKey of benzyl 3-[2-(4-fluorophenyl)-6-(3,3,3-trifluoroprop-1-en-2-yl)-4-pyridinyl]-3-methylpyrrolidine-1-carboxylate?
The InChIKey is UYDJVEUBWFNYSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F4N2O2/c1-18(27(29,30)31)23-14-21(15-24(32-23)20-8-10-22(28)11-9-20)26(2)12-13-33(17-26)25(34)35-16-19-6-4-3-5-7-19/h3-11,14-15H,1,12-13,16-17H2,2H3.
What are the key properties of benzyl 3-[2-(4-fluorophenyl)-6-(3,3,3-trifluoroprop-1-en-2-yl)-4-pyridinyl]-3-methylpyrrolidine-1-carboxylate?
benzyl 3-[2-(4-fluorophenyl)-6-(3,3,3-trifluoroprop-1-en-2-yl)-4-pyridinyl]-3-methylpyrrolidine-1-carboxylate has a molecular weight of 484.49 g/mol, XLogP of 6.76, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[2-(4-fluorophenyl)-6-(3,3,3-trifluoroprop-1-en-2-yl)-4-pyridinyl]-3-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 139332077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).