2-[[2-morpholin-4-ylethyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]methyl]benzonitrile

C27H29F3N4O — CID 42795194

IUPAC2-[[2-morpholin-4-ylethyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]methyl]benzonitrile
SMILESN#Cc1ccccc1CN(CCN1CCOCC1)Cc1cccn1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C27H29F3N4O/c28-27(29,30)25-8-3-5-22(17-25)19-34-10-4-9-26(34)21-33(12-11-32-13-15-35-16-14-32)20-24-7-2-1-6-23(24)18-31/h1-10,17H,11-16,19-21H2
InChIKeyFRFBRJGDESUDJI-UHFFFAOYSA-N
MW482.55 g/mol
LogP4.76
Rot. Bonds9

About 2-[[2-morpholin-4-ylethyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]methyl]benzonitrile

2-[[2-morpholin-4-ylethyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]methyl]benzonitrile (PubChem CID 42795194) has the molecular formula C27H29F3N4O and a molecular weight of 482.55 g/mol. Its IUPAC name is 2-[[2-morpholin-4-ylethyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[2-morpholin-4-ylethyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]methyl]benzonitrile
PubChem CID42795194
Molecular FormulaC27H29F3N4O
Molecular Weight482.55 g/mol
Exact Mass482.23
IUPAC Name2-[[2-morpholin-4-ylethyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]methyl]benzonitrile
SMILESN#Cc1ccccc1CN(CCN1CCOCC1)Cc1cccn1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C27H29F3N4O/c28-27(29,30)25-8-3-5-22(17-25)19-34-10-4-9-26(34)21-33(12-11-32-13-15-35-16-14-32)20-24-7-2-1-6-23(24)18-31/h1-10,17H,11-16,19-21H2
InChIKeyFRFBRJGDESUDJI-UHFFFAOYSA-N
XLogP4.76
TPSA44.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.55
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-morpholin-4-ylethyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]methyl]benzonitrile?
The IUPAC name of 2-[[2-morpholin-4-ylethyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]methyl]benzonitrile (CID 42795194) is 2-[[2-morpholin-4-ylethyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]methyl]benzonitrile.
What is the SMILES notation for 2-[[2-morpholin-4-ylethyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]methyl]benzonitrile?
The canonical SMILES for 2-[[2-morpholin-4-ylethyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]methyl]benzonitrile is N#Cc1ccccc1CN(CCN1CCOCC1)Cc1cccn1Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[[2-morpholin-4-ylethyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]methyl]benzonitrile?
The InChIKey is FRFBRJGDESUDJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N4O/c28-27(29,30)25-8-3-5-22(17-25)19-34-10-4-9-26(34)21-33(12-11-32-13-15-35-16-14-32)20-24-7-2-1-6-23(24)18-31/h1-10,17H,11-16,19-21H2.
What are the key properties of 2-[[2-morpholin-4-ylethyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]methyl]benzonitrile?
2-[[2-morpholin-4-ylethyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]methyl]benzonitrile has a molecular weight of 482.55 g/mol, XLogP of 4.76, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-morpholin-4-ylethyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]methyl]benzonitrile is sourced from PubChem (CID 42795194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).