[2-[2-[[ethyl(propan-2-yl)amino]methyl]pyrrol-1-yl]-3-(trifluoromethyl)phenyl]-diphenylmethanol

C30H31F3N2O — CID 139248051

IUPAC[2-[2-[[ethyl(propan-2-yl)amino]methyl]pyrrol-1-yl]-3-(trifluoromethyl)phenyl]-diphenylmethanol
SMILESCCN(Cc1cccn1-c1c(C(F)(F)F)cccc1C(O)(c1ccccc1)c1ccccc1)C(C)C
InChIInChI=1S/C30H31F3N2O/c1-4-34(22(2)3)21-25-17-12-20-35(25)28-26(18-11-19-27(28)30(31,32)33)29(36,23-13-7-5-8-14-23)24-15-9-6-10-16-24/h5-20,22,36H,4,21H2,1-3H3
InChIKeyYMFGMIFDAQOPSR-UHFFFAOYSA-N
MW492.59 g/mol
LogP7.01
Rot. Bonds8

About [2-[2-[[ethyl(propan-2-yl)amino]methyl]pyrrol-1-yl]-3-(trifluoromethyl)phenyl]-diphenylmethanol

[2-[2-[[ethyl(propan-2-yl)amino]methyl]pyrrol-1-yl]-3-(trifluoromethyl)phenyl]-diphenylmethanol (PubChem CID 139248051) has the molecular formula C30H31F3N2O and a molecular weight of 492.59 g/mol. Its IUPAC name is [2-[2-[[ethyl(propan-2-yl)amino]methyl]pyrrol-1-yl]-3-(trifluoromethyl)phenyl]-diphenylmethanol.

Molecular Properties

Compound Name[2-[2-[[ethyl(propan-2-yl)amino]methyl]pyrrol-1-yl]-3-(trifluoromethyl)phenyl]-diphenylmethanol
PubChem CID139248051
Molecular FormulaC30H31F3N2O
Molecular Weight492.59 g/mol
Exact Mass492.24
IUPAC Name[2-[2-[[ethyl(propan-2-yl)amino]methyl]pyrrol-1-yl]-3-(trifluoromethyl)phenyl]-diphenylmethanol
SMILESCCN(Cc1cccn1-c1c(C(F)(F)F)cccc1C(O)(c1ccccc1)c1ccccc1)C(C)C
InChIInChI=1S/C30H31F3N2O/c1-4-34(22(2)3)21-25-17-12-20-35(25)28-26(18-11-19-27(28)30(31,32)33)29(36,23-13-7-5-8-14-23)24-15-9-6-10-16-24/h5-20,22,36H,4,21H2,1-3H3
InChIKeyYMFGMIFDAQOPSR-UHFFFAOYSA-N
XLogP7.01
TPSA28.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.59
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[2-[[ethyl(propan-2-yl)amino]methyl]pyrrol-1-yl]-3-(trifluoromethyl)phenyl]-diphenylmethanol?
The IUPAC name of [2-[2-[[ethyl(propan-2-yl)amino]methyl]pyrrol-1-yl]-3-(trifluoromethyl)phenyl]-diphenylmethanol (CID 139248051) is [2-[2-[[ethyl(propan-2-yl)amino]methyl]pyrrol-1-yl]-3-(trifluoromethyl)phenyl]-diphenylmethanol.
What is the SMILES notation for [2-[2-[[ethyl(propan-2-yl)amino]methyl]pyrrol-1-yl]-3-(trifluoromethyl)phenyl]-diphenylmethanol?
The canonical SMILES for [2-[2-[[ethyl(propan-2-yl)amino]methyl]pyrrol-1-yl]-3-(trifluoromethyl)phenyl]-diphenylmethanol is CCN(Cc1cccn1-c1c(C(F)(F)F)cccc1C(O)(c1ccccc1)c1ccccc1)C(C)C.
What is the InChIKey of [2-[2-[[ethyl(propan-2-yl)amino]methyl]pyrrol-1-yl]-3-(trifluoromethyl)phenyl]-diphenylmethanol?
The InChIKey is YMFGMIFDAQOPSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3N2O/c1-4-34(22(2)3)21-25-17-12-20-35(25)28-26(18-11-19-27(28)30(31,32)33)29(36,23-13-7-5-8-14-23)24-15-9-6-10-16-24/h5-20,22,36H,4,21H2,1-3H3.
What are the key properties of [2-[2-[[ethyl(propan-2-yl)amino]methyl]pyrrol-1-yl]-3-(trifluoromethyl)phenyl]-diphenylmethanol?
[2-[2-[[ethyl(propan-2-yl)amino]methyl]pyrrol-1-yl]-3-(trifluoromethyl)phenyl]-diphenylmethanol has a molecular weight of 492.59 g/mol, XLogP of 7.01, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[[ethyl(propan-2-yl)amino]methyl]pyrrol-1-yl]-3-(trifluoromethyl)phenyl]-diphenylmethanol is sourced from PubChem (CID 139248051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).