[4-[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-bromophenyl]methyl acetate

C21H14BrF9N2O2 — CID 86664622

IUPAC[4-[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-bromophenyl]methyl acetate
SMILESCC(=O)OCc1ccc(C2=NCC(c3cc(C(F)(F)F)nc(C(F)(F)F)c3)(C(F)(F)F)C2)cc1Br
InChIInChI=1S/C21H14BrF9N2O2/c1-10(34)35-8-12-3-2-11(4-14(12)22)15-7-18(9-32-15,21(29,30)31)13-5-16(19(23,24)25)33-17(6-13)20(26,27)28/h2-6H,7-9H2,1H3
InChIKeyLOOYJKFANPWOEG-UHFFFAOYSA-N
MW577.24 g/mol
LogP6.64
Rot. Bonds4

About [4-[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-bromophenyl]methyl acetate

[4-[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-bromophenyl]methyl acetate (PubChem CID 86664622) has the molecular formula C21H14BrF9N2O2 and a molecular weight of 577.24 g/mol. Its IUPAC name is [4-[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-bromophenyl]methyl acetate.

Molecular Properties

Compound Name[4-[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-bromophenyl]methyl acetate
PubChem CID86664622
Molecular FormulaC21H14BrF9N2O2
Molecular Weight577.24 g/mol
Exact Mass576.01
IUPAC Name[4-[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-bromophenyl]methyl acetate
SMILESCC(=O)OCc1ccc(C2=NCC(c3cc(C(F)(F)F)nc(C(F)(F)F)c3)(C(F)(F)F)C2)cc1Br
InChIInChI=1S/C21H14BrF9N2O2/c1-10(34)35-8-12-3-2-11(4-14(12)22)15-7-18(9-32-15,21(29,30)31)13-5-16(19(23,24)25)33-17(6-13)20(26,27)28/h2-6H,7-9H2,1H3
InChIKeyLOOYJKFANPWOEG-UHFFFAOYSA-N
XLogP6.64
TPSA51.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.24
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-bromophenyl]methyl acetate?
The IUPAC name of [4-[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-bromophenyl]methyl acetate (CID 86664622) is [4-[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-bromophenyl]methyl acetate.
What is the SMILES notation for [4-[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-bromophenyl]methyl acetate?
The canonical SMILES for [4-[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-bromophenyl]methyl acetate is CC(=O)OCc1ccc(C2=NCC(c3cc(C(F)(F)F)nc(C(F)(F)F)c3)(C(F)(F)F)C2)cc1Br.
What is the InChIKey of [4-[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-bromophenyl]methyl acetate?
The InChIKey is LOOYJKFANPWOEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BrF9N2O2/c1-10(34)35-8-12-3-2-11(4-14(12)22)15-7-18(9-32-15,21(29,30)31)13-5-16(19(23,24)25)33-17(6-13)20(26,27)28/h2-6H,7-9H2,1H3.
What are the key properties of [4-[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-bromophenyl]methyl acetate?
[4-[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-bromophenyl]methyl acetate has a molecular weight of 577.24 g/mol, XLogP of 6.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-bromophenyl]methyl acetate is sourced from PubChem (CID 86664622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).