carbon dioxide;ethylcyclobutane;(4R)-2-[3-[(4-hydroxyphenyl)methyl-methylamino]-1-bicyclo[1.1.1]pentanyl]-5,5-dimethyl-N-(3,3,3-trifluoropropyl)-1,4-dihydroimidazole-4-carboxamide

C29H41F3N4O4 — CID 176534819

IUPACcarbon dioxide;ethylcyclobutane;(4R)-2-[3-[(4-hydroxyphenyl)methyl-methylamino]-1-bicyclo[1.1.1]pentanyl]-5,5-dimethyl-N-(3,3,3-trifluoropropyl)-1,4-dihydroimidazole-4-carboxamide
SMILESCCC1CCC1.CN(Cc1ccc(O)cc1)C12CC(C3=N[C@@H](C(=O)NCCC(F)(F)F)C(C)(C)N3)(C1)C2.O=C=O
InChIInChI=1S/C22H29F3N4O2.C6H12.CO2/c1-19(2)16(17(31)26-9-8-22(23,24)25)27-18(28-19)20-11-21(12-20,13-20)29(3)10-14-4-6-15(30)7-5-14;1-2-6-4-3-5-6;2-1-3/h4-7,16,30H,8-13H2,1-3H3,(H,26,31)(H,27,28);6H,2-5H2,1H3;/t16-,20?,21?;;/m0../s1
InChIKeyCDLNSNMTWZJVGH-KYDIUXFJSA-N
MW566.67 g/mol
LogP4.58
Rot. Bonds8

About carbon dioxide;ethylcyclobutane;(4R)-2-[3-[(4-hydroxyphenyl)methyl-methylamino]-1-bicyclo[1.1.1]pentanyl]-5,5-dimethyl-N-(3,3,3-trifluoropropyl)-1,4-dihydroimidazole-4-carboxamide

carbon dioxide;ethylcyclobutane;(4R)-2-[3-[(4-hydroxyphenyl)methyl-methylamino]-1-bicyclo[1.1.1]pentanyl]-5,5-dimethyl-N-(3,3,3-trifluoropropyl)-1,4-dihydroimidazole-4-carboxamide (PubChem CID 176534819) has the molecular formula C29H41F3N4O4 and a molecular weight of 566.67 g/mol. Its IUPAC name is carbon dioxide;ethylcyclobutane;(4R)-2-[3-[(4-hydroxyphenyl)methyl-methylamino]-1-bicyclo[1.1.1]pentanyl]-5,5-dimethyl-N-(3,3,3-trifluoropropyl)-1,4-dihydroimidazole-4-carboxamide.

Molecular Properties

Compound Namecarbon dioxide;ethylcyclobutane;(4R)-2-[3-[(4-hydroxyphenyl)methyl-methylamino]-1-bicyclo[1.1.1]pentanyl]-5,5-dimethyl-N-(3,3,3-trifluoropropyl)-1,4-dihydroimidazole-4-carboxamide
PubChem CID176534819
Molecular FormulaC29H41F3N4O4
Molecular Weight566.67 g/mol
Exact Mass566.31
IUPAC Namecarbon dioxide;ethylcyclobutane;(4R)-2-[3-[(4-hydroxyphenyl)methyl-methylamino]-1-bicyclo[1.1.1]pentanyl]-5,5-dimethyl-N-(3,3,3-trifluoropropyl)-1,4-dihydroimidazole-4-carboxamide
SMILESCCC1CCC1.CN(Cc1ccc(O)cc1)C12CC(C3=N[C@@H](C(=O)NCCC(F)(F)F)C(C)(C)N3)(C1)C2.O=C=O
InChIInChI=1S/C22H29F3N4O2.C6H12.CO2/c1-19(2)16(17(31)26-9-8-22(23,24)25)27-18(28-19)20-11-21(12-20,13-20)29(3)10-14-4-6-15(30)7-5-14;1-2-6-4-3-5-6;2-1-3/h4-7,16,30H,8-13H2,1-3H3,(H,26,31)(H,27,28);6H,2-5H2,1H3;/t16-,20?,21?;;/m0../s1
InChIKeyCDLNSNMTWZJVGH-KYDIUXFJSA-N
XLogP4.58
TPSA111.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.67
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze carbon dioxide;ethylcyclobutane;(4R)-2-[3-[(4-hydroxyphenyl)methyl-methylamino]-1-bicyclo[1.1.1]pentanyl]-5,5-dimethyl-N-(3,3,3-trifluoropropyl)-1,4-dihydroimidazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of carbon dioxide;ethylcyclobutane;(4R)-2-[3-[(4-hydroxyphenyl)methyl-methylamino]-1-bicyclo[1.1.1]pentanyl]-5,5-dimethyl-N-(3,3,3-trifluoropropyl)-1,4-dihydroimidazole-4-carboxamide?
The IUPAC name of carbon dioxide;ethylcyclobutane;(4R)-2-[3-[(4-hydroxyphenyl)methyl-methylamino]-1-bicyclo[1.1.1]pentanyl]-5,5-dimethyl-N-(3,3,3-trifluoropropyl)-1,4-dihydroimidazole-4-carboxamide (CID 176534819) is carbon dioxide;ethylcyclobutane;(4R)-2-[3-[(4-hydroxyphenyl)methyl-methylamino]-1-bicyclo[1.1.1]pentanyl]-5,5-dimethyl-N-(3,3,3-trifluoropropyl)-1,4-dihydroimidazole-4-carboxamide.
What is the SMILES notation for carbon dioxide;ethylcyclobutane;(4R)-2-[3-[(4-hydroxyphenyl)methyl-methylamino]-1-bicyclo[1.1.1]pentanyl]-5,5-dimethyl-N-(3,3,3-trifluoropropyl)-1,4-dihydroimidazole-4-carboxamide?
The canonical SMILES for carbon dioxide;ethylcyclobutane;(4R)-2-[3-[(4-hydroxyphenyl)methyl-methylamino]-1-bicyclo[1.1.1]pentanyl]-5,5-dimethyl-N-(3,3,3-trifluoropropyl)-1,4-dihydroimidazole-4-carboxamide is CCC1CCC1.CN(Cc1ccc(O)cc1)C12CC(C3=N[C@@H](C(=O)NCCC(F)(F)F)C(C)(C)N3)(C1)C2.O=C=O.
What is the InChIKey of carbon dioxide;ethylcyclobutane;(4R)-2-[3-[(4-hydroxyphenyl)methyl-methylamino]-1-bicyclo[1.1.1]pentanyl]-5,5-dimethyl-N-(3,3,3-trifluoropropyl)-1,4-dihydroimidazole-4-carboxamide?
The InChIKey is CDLNSNMTWZJVGH-KYDIUXFJSA-N. The full InChI is InChI=1S/C22H29F3N4O2.C6H12.CO2/c1-19(2)16(17(31)26-9-8-22(23,24)25)27-18(28-19)20-11-21(12-20,13-20)29(3)10-14-4-6-15(30)7-5-14;1-2-6-4-3-5-6;2-1-3/h4-7,16,30H,8-13H2,1-3H3,(H,26,31)(H,27,28);6H,2-5H2,1H3;/t16-,20?,21?;;/m0../s1.
What are the key properties of carbon dioxide;ethylcyclobutane;(4R)-2-[3-[(4-hydroxyphenyl)methyl-methylamino]-1-bicyclo[1.1.1]pentanyl]-5,5-dimethyl-N-(3,3,3-trifluoropropyl)-1,4-dihydroimidazole-4-carboxamide?
carbon dioxide;ethylcyclobutane;(4R)-2-[3-[(4-hydroxyphenyl)methyl-methylamino]-1-bicyclo[1.1.1]pentanyl]-5,5-dimethyl-N-(3,3,3-trifluoropropyl)-1,4-dihydroimidazole-4-carboxamide has a molecular weight of 566.67 g/mol, XLogP of 4.58, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;ethylcyclobutane;(4R)-2-[3-[(4-hydroxyphenyl)methyl-methylamino]-1-bicyclo[1.1.1]pentanyl]-5,5-dimethyl-N-(3,3,3-trifluoropropyl)-1,4-dihydroimidazole-4-carboxamide is sourced from PubChem (CID 176534819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).