[3,5-dimethyl-4-morpholin-4-yl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone

C26H32F3N3O4 — CID 3499353

IUPAC[3,5-dimethyl-4-morpholin-4-yl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
SMILESCc1c(N2CCOCC2)c(C)n(Cc2cccc(C(F)(F)F)c2)c1C(=O)N1CCC2(CC1)OCCO2
InChIInChI=1S/C26H32F3N3O4/c1-18-22(30-10-12-34-13-11-30)19(2)32(17-20-4-3-5-21(16-20)26(27,28)29)23(18)24(33)31-8-6-25(7-9-31)35-14-15-36-25/h3-5,16H,6-15,17H2,1-2H3
InChIKeyLQEIYJWHTUEZBY-UHFFFAOYSA-N
MW507.55 g/mol
LogP3.99
Rot. Bonds4

About [3,5-dimethyl-4-morpholin-4-yl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone

[3,5-dimethyl-4-morpholin-4-yl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone (PubChem CID 3499353) has the molecular formula C26H32F3N3O4 and a molecular weight of 507.55 g/mol. Its IUPAC name is [3,5-dimethyl-4-morpholin-4-yl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone.

Molecular Properties

Compound Name[3,5-dimethyl-4-morpholin-4-yl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
PubChem CID3499353
Molecular FormulaC26H32F3N3O4
Molecular Weight507.55 g/mol
Exact Mass507.23
IUPAC Name[3,5-dimethyl-4-morpholin-4-yl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
SMILESCc1c(N2CCOCC2)c(C)n(Cc2cccc(C(F)(F)F)c2)c1C(=O)N1CCC2(CC1)OCCO2
InChIInChI=1S/C26H32F3N3O4/c1-18-22(30-10-12-34-13-11-30)19(2)32(17-20-4-3-5-21(16-20)26(27,28)29)23(18)24(33)31-8-6-25(7-9-31)35-14-15-36-25/h3-5,16H,6-15,17H2,1-2H3
InChIKeyLQEIYJWHTUEZBY-UHFFFAOYSA-N
XLogP3.99
TPSA56.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.55
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [3,5-dimethyl-4-morpholin-4-yl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone with MolForge

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Related Compounds

3,5-dimethyl-4-morpholin-4-yl-N-(pyridin-4-ylmethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-2-carboxamide
CID 42789806
[1-[(3-methoxyphenyl)methyl]-3,5-dimethyl-4-morpholin-4-ylpyrrol-2-yl]-morpholin-4-ylmethanone
CID 42789748
[3,5-dimethyl-1-[(3-methylphenyl)methyl]-4-morpholin-4-ylpyrrol-2-yl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone
CID 7206005
2-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-5-[[3-(trifluoromethyl)phenyl]methyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 46077346
ethyl 4-[1-[(4-fluorophenyl)methyl]-3,5-dimethyl-4-morpholin-4-ylpyrrole-2-carbonyl]piperazine-1-carboxylate
CID 42789701
ethyl 4-[3,5-dimethyl-1-[(4-methylphenyl)methyl]-4-morpholin-4-ylpyrrole-2-carbonyl]piperazine-1-carboxylate
CID 42789733
1-[(3-fluorophenyl)methyl]-3,5-dimethyl-N-(3-methylphenyl)-4-morpholin-4-ylpyrrole-2-carboxamide
CID 42810346
ethyl 1-[1-[(3-methoxyphenyl)methyl]-3,5-dimethyl-4-morpholin-4-ylpyrrole-2-carbonyl]piperidine-3-carboxylate
CID 42789754
[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrrol-2-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 42789584
(2S)-1-(1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)-2-[3-(trifluoromethyl)phenyl]butan-1-one
CID 97009437
2-(3-methylphenyl)-6-(morpholine-4-carbonyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-3,5-dione
CID 46005136
[5-[[cyclohexyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]furan-2-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 5199730

Frequently Asked Questions

What is the IUPAC name of [3,5-dimethyl-4-morpholin-4-yl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone?
The IUPAC name of [3,5-dimethyl-4-morpholin-4-yl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone (CID 3499353) is [3,5-dimethyl-4-morpholin-4-yl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone.
What is the SMILES notation for [3,5-dimethyl-4-morpholin-4-yl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone?
The canonical SMILES for [3,5-dimethyl-4-morpholin-4-yl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone is Cc1c(N2CCOCC2)c(C)n(Cc2cccc(C(F)(F)F)c2)c1C(=O)N1CCC2(CC1)OCCO2.
What is the InChIKey of [3,5-dimethyl-4-morpholin-4-yl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone?
The InChIKey is LQEIYJWHTUEZBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F3N3O4/c1-18-22(30-10-12-34-13-11-30)19(2)32(17-20-4-3-5-21(16-20)26(27,28)29)23(18)24(33)31-8-6-25(7-9-31)35-14-15-36-25/h3-5,16H,6-15,17H2,1-2H3.
What are the key properties of [3,5-dimethyl-4-morpholin-4-yl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone?
[3,5-dimethyl-4-morpholin-4-yl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone has a molecular weight of 507.55 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dimethyl-4-morpholin-4-yl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone is sourced from PubChem (CID 3499353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).