1-benzyl-3-[3,5-bis(trifluoromethyl)phenyl]-5-(4-methoxyphenyl)-2-(4-methylphenyl)pyrrole

C33H25F6NO — CID 134959331

IUPAC1-benzyl-3-[3,5-bis(trifluoromethyl)phenyl]-5-(4-methoxyphenyl)-2-(4-methylphenyl)pyrrole
SMILESCOc1ccc(-c2cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c(-c3ccc(C)cc3)n2Cc2ccccc2)cc1
InChIInChI=1S/C33H25F6NO/c1-21-8-10-24(11-9-21)31-29(25-16-26(32(34,35)36)18-27(17-25)33(37,38)39)19-30(23-12-14-28(41-2)15-13-23)40(31)20-22-6-4-3-5-7-22/h3-19H,20H2,1-2H3
InChIKeyOALSYYCAAPCHMQ-UHFFFAOYSA-N
MW565.56 g/mol
LogP9.89
Rot. Bonds6

About 1-benzyl-3-[3,5-bis(trifluoromethyl)phenyl]-5-(4-methoxyphenyl)-2-(4-methylphenyl)pyrrole

1-benzyl-3-[3,5-bis(trifluoromethyl)phenyl]-5-(4-methoxyphenyl)-2-(4-methylphenyl)pyrrole (PubChem CID 134959331) has the molecular formula C33H25F6NO and a molecular weight of 565.56 g/mol. Its IUPAC name is 1-benzyl-3-[3,5-bis(trifluoromethyl)phenyl]-5-(4-methoxyphenyl)-2-(4-methylphenyl)pyrrole.

Molecular Properties

Compound Name1-benzyl-3-[3,5-bis(trifluoromethyl)phenyl]-5-(4-methoxyphenyl)-2-(4-methylphenyl)pyrrole
PubChem CID134959331
Molecular FormulaC33H25F6NO
Molecular Weight565.56 g/mol
Exact Mass565.18
IUPAC Name1-benzyl-3-[3,5-bis(trifluoromethyl)phenyl]-5-(4-methoxyphenyl)-2-(4-methylphenyl)pyrrole
SMILESCOc1ccc(-c2cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c(-c3ccc(C)cc3)n2Cc2ccccc2)cc1
InChIInChI=1S/C33H25F6NO/c1-21-8-10-24(11-9-21)31-29(25-16-26(32(34,35)36)18-27(17-25)33(37,38)39)19-30(23-12-14-28(41-2)15-13-23)40(31)20-22-6-4-3-5-7-22/h3-19H,20H2,1-2H3
InChIKeyOALSYYCAAPCHMQ-UHFFFAOYSA-N
XLogP9.89
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.56
LogP ≤ 59.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[3,5-bis(trifluoromethyl)phenyl]-5-(4-methoxyphenyl)-2-(4-methylphenyl)pyrrole?
The IUPAC name of 1-benzyl-3-[3,5-bis(trifluoromethyl)phenyl]-5-(4-methoxyphenyl)-2-(4-methylphenyl)pyrrole (CID 134959331) is 1-benzyl-3-[3,5-bis(trifluoromethyl)phenyl]-5-(4-methoxyphenyl)-2-(4-methylphenyl)pyrrole.
What is the SMILES notation for 1-benzyl-3-[3,5-bis(trifluoromethyl)phenyl]-5-(4-methoxyphenyl)-2-(4-methylphenyl)pyrrole?
The canonical SMILES for 1-benzyl-3-[3,5-bis(trifluoromethyl)phenyl]-5-(4-methoxyphenyl)-2-(4-methylphenyl)pyrrole is COc1ccc(-c2cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c(-c3ccc(C)cc3)n2Cc2ccccc2)cc1.
What is the InChIKey of 1-benzyl-3-[3,5-bis(trifluoromethyl)phenyl]-5-(4-methoxyphenyl)-2-(4-methylphenyl)pyrrole?
The InChIKey is OALSYYCAAPCHMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25F6NO/c1-21-8-10-24(11-9-21)31-29(25-16-26(32(34,35)36)18-27(17-25)33(37,38)39)19-30(23-12-14-28(41-2)15-13-23)40(31)20-22-6-4-3-5-7-22/h3-19H,20H2,1-2H3.
What are the key properties of 1-benzyl-3-[3,5-bis(trifluoromethyl)phenyl]-5-(4-methoxyphenyl)-2-(4-methylphenyl)pyrrole?
1-benzyl-3-[3,5-bis(trifluoromethyl)phenyl]-5-(4-methoxyphenyl)-2-(4-methylphenyl)pyrrole has a molecular weight of 565.56 g/mol, XLogP of 9.89, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[3,5-bis(trifluoromethyl)phenyl]-5-(4-methoxyphenyl)-2-(4-methylphenyl)pyrrole is sourced from PubChem (CID 134959331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).