9-[(1-methylpyrrol-2-yl)methyl]-3-[3-(trifluoromethyl)phenyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene

C20H22F3N3O — CID 134793673

IUPAC9-[(1-methylpyrrol-2-yl)methyl]-3-[3-(trifluoromethyl)phenyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene
SMILESCn1cccc1CN1CCCC2(CC(c3cccc(C(F)(F)F)c3)=NO2)C1
InChIInChI=1S/C20H22F3N3O/c1-25-9-3-7-17(25)13-26-10-4-8-19(14-26)12-18(24-27-19)15-5-2-6-16(11-15)20(21,22)23/h2-3,5-7,9,11H,4,8,10,12-14H2,1H3
InChIKeyGBKTZIBPVVZYTQ-UHFFFAOYSA-N
MW377.41 g/mol
LogP4.20
Rot. Bonds3

About 9-[(1-methylpyrrol-2-yl)methyl]-3-[3-(trifluoromethyl)phenyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene

9-[(1-methylpyrrol-2-yl)methyl]-3-[3-(trifluoromethyl)phenyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene (PubChem CID 134793673) has the molecular formula C20H22F3N3O and a molecular weight of 377.41 g/mol. Its IUPAC name is 9-[(1-methylpyrrol-2-yl)methyl]-3-[3-(trifluoromethyl)phenyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene.

Molecular Properties

Compound Name9-[(1-methylpyrrol-2-yl)methyl]-3-[3-(trifluoromethyl)phenyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene
PubChem CID134793673
Molecular FormulaC20H22F3N3O
Molecular Weight377.41 g/mol
Exact Mass377.17
IUPAC Name9-[(1-methylpyrrol-2-yl)methyl]-3-[3-(trifluoromethyl)phenyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene
SMILESCn1cccc1CN1CCCC2(CC(c3cccc(C(F)(F)F)c3)=NO2)C1
InChIInChI=1S/C20H22F3N3O/c1-25-9-3-7-17(25)13-26-10-4-8-19(14-26)12-18(24-27-19)15-5-2-6-16(11-15)20(21,22)23/h2-3,5-7,9,11H,4,8,10,12-14H2,1H3
InChIKeyGBKTZIBPVVZYTQ-UHFFFAOYSA-N
XLogP4.20
TPSA29.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.41
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-[(1-methylpyrrol-2-yl)methyl]-3-[3-(trifluoromethyl)phenyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene?
The IUPAC name of 9-[(1-methylpyrrol-2-yl)methyl]-3-[3-(trifluoromethyl)phenyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene (CID 134793673) is 9-[(1-methylpyrrol-2-yl)methyl]-3-[3-(trifluoromethyl)phenyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene.
What is the SMILES notation for 9-[(1-methylpyrrol-2-yl)methyl]-3-[3-(trifluoromethyl)phenyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene?
The canonical SMILES for 9-[(1-methylpyrrol-2-yl)methyl]-3-[3-(trifluoromethyl)phenyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene is Cn1cccc1CN1CCCC2(CC(c3cccc(C(F)(F)F)c3)=NO2)C1.
What is the InChIKey of 9-[(1-methylpyrrol-2-yl)methyl]-3-[3-(trifluoromethyl)phenyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene?
The InChIKey is GBKTZIBPVVZYTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3O/c1-25-9-3-7-17(25)13-26-10-4-8-19(14-26)12-18(24-27-19)15-5-2-6-16(11-15)20(21,22)23/h2-3,5-7,9,11H,4,8,10,12-14H2,1H3.
What are the key properties of 9-[(1-methylpyrrol-2-yl)methyl]-3-[3-(trifluoromethyl)phenyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene?
9-[(1-methylpyrrol-2-yl)methyl]-3-[3-(trifluoromethyl)phenyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene has a molecular weight of 377.41 g/mol, XLogP of 4.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(1-methylpyrrol-2-yl)methyl]-3-[3-(trifluoromethyl)phenyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene is sourced from PubChem (CID 134793673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).