[1-[2-[(dimethylamino)methyl]-6-(trifluoromethyl)phenyl]pyrrol-2-yl]-diphenylmethanol

C27H25F3N2O — CID 122380270

IUPAC[1-[2-[(dimethylamino)methyl]-6-(trifluoromethyl)phenyl]pyrrol-2-yl]-diphenylmethanol
SMILESCN(C)Cc1cccc(C(F)(F)F)c1-n1cccc1C(O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H25F3N2O/c1-31(2)19-20-11-9-16-23(27(28,29)30)25(20)32-18-10-17-24(32)26(33,21-12-5-3-6-13-21)22-14-7-4-8-15-22/h3-18,33H,19H2,1-2H3
InChIKeyODKSUJRWAZJSHE-UHFFFAOYSA-N
MW450.50 g/mol
LogP5.84
Rot. Bonds6

About [1-[2-[(dimethylamino)methyl]-6-(trifluoromethyl)phenyl]pyrrol-2-yl]-diphenylmethanol

[1-[2-[(dimethylamino)methyl]-6-(trifluoromethyl)phenyl]pyrrol-2-yl]-diphenylmethanol (PubChem CID 122380270) has the molecular formula C27H25F3N2O and a molecular weight of 450.50 g/mol. Its IUPAC name is [1-[2-[(dimethylamino)methyl]-6-(trifluoromethyl)phenyl]pyrrol-2-yl]-diphenylmethanol.

Molecular Properties

Compound Name[1-[2-[(dimethylamino)methyl]-6-(trifluoromethyl)phenyl]pyrrol-2-yl]-diphenylmethanol
PubChem CID122380270
Molecular FormulaC27H25F3N2O
Molecular Weight450.50 g/mol
Exact Mass450.19
IUPAC Name[1-[2-[(dimethylamino)methyl]-6-(trifluoromethyl)phenyl]pyrrol-2-yl]-diphenylmethanol
SMILESCN(C)Cc1cccc(C(F)(F)F)c1-n1cccc1C(O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H25F3N2O/c1-31(2)19-20-11-9-16-23(27(28,29)30)25(20)32-18-10-17-24(32)26(33,21-12-5-3-6-13-21)22-14-7-4-8-15-22/h3-18,33H,19H2,1-2H3
InChIKeyODKSUJRWAZJSHE-UHFFFAOYSA-N
XLogP5.84
TPSA28.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.50
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-[2-[(dimethylamino)methyl]-6-(trifluoromethyl)phenyl]pyrrol-2-yl]-diphenylmethanol?
The IUPAC name of [1-[2-[(dimethylamino)methyl]-6-(trifluoromethyl)phenyl]pyrrol-2-yl]-diphenylmethanol (CID 122380270) is [1-[2-[(dimethylamino)methyl]-6-(trifluoromethyl)phenyl]pyrrol-2-yl]-diphenylmethanol.
What is the SMILES notation for [1-[2-[(dimethylamino)methyl]-6-(trifluoromethyl)phenyl]pyrrol-2-yl]-diphenylmethanol?
The canonical SMILES for [1-[2-[(dimethylamino)methyl]-6-(trifluoromethyl)phenyl]pyrrol-2-yl]-diphenylmethanol is CN(C)Cc1cccc(C(F)(F)F)c1-n1cccc1C(O)(c1ccccc1)c1ccccc1.
What is the InChIKey of [1-[2-[(dimethylamino)methyl]-6-(trifluoromethyl)phenyl]pyrrol-2-yl]-diphenylmethanol?
The InChIKey is ODKSUJRWAZJSHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N2O/c1-31(2)19-20-11-9-16-23(27(28,29)30)25(20)32-18-10-17-24(32)26(33,21-12-5-3-6-13-21)22-14-7-4-8-15-22/h3-18,33H,19H2,1-2H3.
What are the key properties of [1-[2-[(dimethylamino)methyl]-6-(trifluoromethyl)phenyl]pyrrol-2-yl]-diphenylmethanol?
[1-[2-[(dimethylamino)methyl]-6-(trifluoromethyl)phenyl]pyrrol-2-yl]-diphenylmethanol has a molecular weight of 450.50 g/mol, XLogP of 5.84, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[(dimethylamino)methyl]-6-(trifluoromethyl)phenyl]pyrrol-2-yl]-diphenylmethanol is sourced from PubChem (CID 122380270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).