1-butyl-3-(cyclohexylmethyl)-9-[[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione

C31H40F3N3O3 — CID 142658456

IUPAC1-butyl-3-(cyclohexylmethyl)-9-[[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
SMILESCCCCN1C(=O)C(CC2CCCCC2)NC(=O)C12CCN(Cc1ccc(-c3ccccc3C(F)(F)F)o1)CC2
InChIInChI=1S/C31H40F3N3O3/c1-2-3-17-37-28(38)26(20-22-9-5-4-6-10-22)35-29(39)30(37)15-18-36(19-16-30)21-23-13-14-27(40-23)24-11-7-8-12-25(24)31(32,33)34/h7-8,11-14,22,26H,2-6,9-10,15-21H2,1H3,(H,35,39)
InChIKeyDLCJJLLWTBGGON-UHFFFAOYSA-N
MW559.67 g/mol
LogP6.40
Rot. Bonds8

About 1-butyl-3-(cyclohexylmethyl)-9-[[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione

1-butyl-3-(cyclohexylmethyl)-9-[[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione (PubChem CID 142658456) has the molecular formula C31H40F3N3O3 and a molecular weight of 559.67 g/mol. Its IUPAC name is 1-butyl-3-(cyclohexylmethyl)-9-[[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione.

Molecular Properties

Compound Name1-butyl-3-(cyclohexylmethyl)-9-[[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
PubChem CID142658456
Molecular FormulaC31H40F3N3O3
Molecular Weight559.67 g/mol
Exact Mass559.30
IUPAC Name1-butyl-3-(cyclohexylmethyl)-9-[[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
SMILESCCCCN1C(=O)C(CC2CCCCC2)NC(=O)C12CCN(Cc1ccc(-c3ccccc3C(F)(F)F)o1)CC2
InChIInChI=1S/C31H40F3N3O3/c1-2-3-17-37-28(38)26(20-22-9-5-4-6-10-22)35-29(39)30(37)15-18-36(19-16-30)21-23-13-14-27(40-23)24-11-7-8-12-25(24)31(32,33)34/h7-8,11-14,22,26H,2-6,9-10,15-21H2,1H3,(H,35,39)
InChIKeyDLCJJLLWTBGGON-UHFFFAOYSA-N
XLogP6.40
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.67
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(cyclohexylmethyl)-9-[[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione?
The IUPAC name of 1-butyl-3-(cyclohexylmethyl)-9-[[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione (CID 142658456) is 1-butyl-3-(cyclohexylmethyl)-9-[[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione.
What is the SMILES notation for 1-butyl-3-(cyclohexylmethyl)-9-[[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione?
The canonical SMILES for 1-butyl-3-(cyclohexylmethyl)-9-[[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione is CCCCN1C(=O)C(CC2CCCCC2)NC(=O)C12CCN(Cc1ccc(-c3ccccc3C(F)(F)F)o1)CC2.
What is the InChIKey of 1-butyl-3-(cyclohexylmethyl)-9-[[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione?
The InChIKey is DLCJJLLWTBGGON-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40F3N3O3/c1-2-3-17-37-28(38)26(20-22-9-5-4-6-10-22)35-29(39)30(37)15-18-36(19-16-30)21-23-13-14-27(40-23)24-11-7-8-12-25(24)31(32,33)34/h7-8,11-14,22,26H,2-6,9-10,15-21H2,1H3,(H,35,39).
What are the key properties of 1-butyl-3-(cyclohexylmethyl)-9-[[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione?
1-butyl-3-(cyclohexylmethyl)-9-[[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione has a molecular weight of 559.67 g/mol, XLogP of 6.40, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(cyclohexylmethyl)-9-[[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione is sourced from PubChem (CID 142658456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).