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

C33H37F3N2O — CID 122380268

IUPAC[1-[2-[(dibutylamino)methyl]-6-(trifluoromethyl)phenyl]pyrrol-2-yl]-diphenylmethanol
SMILESCCCCN(CCCC)Cc1cccc(C(F)(F)F)c1-n1cccc1C(O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H37F3N2O/c1-3-5-22-37(23-6-4-2)25-26-15-13-20-29(33(34,35)36)31(26)38-24-14-21-30(38)32(39,27-16-9-7-10-17-27)28-18-11-8-12-19-28/h7-21,24,39H,3-6,22-23,25H2,1-2H3
InChIKeyWOPZMALMBNSEQF-UHFFFAOYSA-N
MW534.67 g/mol
LogP8.18
Rot. Bonds12

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

[1-[2-[(dibutylamino)methyl]-6-(trifluoromethyl)phenyl]pyrrol-2-yl]-diphenylmethanol (PubChem CID 122380268) has the molecular formula C33H37F3N2O and a molecular weight of 534.67 g/mol. Its IUPAC name is [1-[2-[(dibutylamino)methyl]-6-(trifluoromethyl)phenyl]pyrrol-2-yl]-diphenylmethanol.

Molecular Properties

Compound Name[1-[2-[(dibutylamino)methyl]-6-(trifluoromethyl)phenyl]pyrrol-2-yl]-diphenylmethanol
PubChem CID122380268
Molecular FormulaC33H37F3N2O
Molecular Weight534.67 g/mol
Exact Mass534.29
IUPAC Name[1-[2-[(dibutylamino)methyl]-6-(trifluoromethyl)phenyl]pyrrol-2-yl]-diphenylmethanol
SMILESCCCCN(CCCC)Cc1cccc(C(F)(F)F)c1-n1cccc1C(O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H37F3N2O/c1-3-5-22-37(23-6-4-2)25-26-15-13-20-29(33(34,35)36)31(26)38-24-14-21-30(38)32(39,27-16-9-7-10-17-27)28-18-11-8-12-19-28/h7-21,24,39H,3-6,22-23,25H2,1-2H3
InChIKeyWOPZMALMBNSEQF-UHFFFAOYSA-N
XLogP8.18
TPSA28.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.67
LogP ≤ 58.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-[2-[(dibutylamino)methyl]-6-(trifluoromethyl)phenyl]pyrrol-2-yl]-diphenylmethanol?
The IUPAC name of [1-[2-[(dibutylamino)methyl]-6-(trifluoromethyl)phenyl]pyrrol-2-yl]-diphenylmethanol (CID 122380268) is [1-[2-[(dibutylamino)methyl]-6-(trifluoromethyl)phenyl]pyrrol-2-yl]-diphenylmethanol.
What is the SMILES notation for [1-[2-[(dibutylamino)methyl]-6-(trifluoromethyl)phenyl]pyrrol-2-yl]-diphenylmethanol?
The canonical SMILES for [1-[2-[(dibutylamino)methyl]-6-(trifluoromethyl)phenyl]pyrrol-2-yl]-diphenylmethanol is CCCCN(CCCC)Cc1cccc(C(F)(F)F)c1-n1cccc1C(O)(c1ccccc1)c1ccccc1.
What is the InChIKey of [1-[2-[(dibutylamino)methyl]-6-(trifluoromethyl)phenyl]pyrrol-2-yl]-diphenylmethanol?
The InChIKey is WOPZMALMBNSEQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37F3N2O/c1-3-5-22-37(23-6-4-2)25-26-15-13-20-29(33(34,35)36)31(26)38-24-14-21-30(38)32(39,27-16-9-7-10-17-27)28-18-11-8-12-19-28/h7-21,24,39H,3-6,22-23,25H2,1-2H3.
What are the key properties of [1-[2-[(dibutylamino)methyl]-6-(trifluoromethyl)phenyl]pyrrol-2-yl]-diphenylmethanol?
[1-[2-[(dibutylamino)methyl]-6-(trifluoromethyl)phenyl]pyrrol-2-yl]-diphenylmethanol has a molecular weight of 534.67 g/mol, XLogP of 8.18, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[(dibutylamino)methyl]-6-(trifluoromethyl)phenyl]pyrrol-2-yl]-diphenylmethanol is sourced from PubChem (CID 122380268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).