2-(3-imidazol-1-ylpropyl)-9-(3,3,3-trifluoropropanoyl)-2,9-diazaspiro[5.5]undecan-3-one

C18H25F3N4O2 — CID 72892540

IUPAC2-(3-imidazol-1-ylpropyl)-9-(3,3,3-trifluoropropanoyl)-2,9-diazaspiro[5.5]undecan-3-one
SMILESO=C(CC(F)(F)F)N1CCC2(CCC(=O)N(CCCn3ccnc3)C2)CC1
InChIInChI=1S/C18H25F3N4O2/c19-18(20,21)12-16(27)24-9-4-17(5-10-24)3-2-15(26)25(13-17)8-1-7-23-11-6-22-14-23/h6,11,14H,1-5,7-10,12-13H2
InChIKeyICDKMNPBTCXVML-UHFFFAOYSA-N
MW386.42 g/mol
LogP2.46
Rot. Bonds5

About 2-(3-imidazol-1-ylpropyl)-9-(3,3,3-trifluoropropanoyl)-2,9-diazaspiro[5.5]undecan-3-one

2-(3-imidazol-1-ylpropyl)-9-(3,3,3-trifluoropropanoyl)-2,9-diazaspiro[5.5]undecan-3-one (PubChem CID 72892540) has the molecular formula C18H25F3N4O2 and a molecular weight of 386.42 g/mol. Its IUPAC name is 2-(3-imidazol-1-ylpropyl)-9-(3,3,3-trifluoropropanoyl)-2,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name2-(3-imidazol-1-ylpropyl)-9-(3,3,3-trifluoropropanoyl)-2,9-diazaspiro[5.5]undecan-3-one
PubChem CID72892540
Molecular FormulaC18H25F3N4O2
Molecular Weight386.42 g/mol
Exact Mass386.19
IUPAC Name2-(3-imidazol-1-ylpropyl)-9-(3,3,3-trifluoropropanoyl)-2,9-diazaspiro[5.5]undecan-3-one
SMILESO=C(CC(F)(F)F)N1CCC2(CCC(=O)N(CCCn3ccnc3)C2)CC1
InChIInChI=1S/C18H25F3N4O2/c19-18(20,21)12-16(27)24-9-4-17(5-10-24)3-2-15(26)25(13-17)8-1-7-23-11-6-22-14-23/h6,11,14H,1-5,7-10,12-13H2
InChIKeyICDKMNPBTCXVML-UHFFFAOYSA-N
XLogP2.46
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.42
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-imidazol-1-ylpropyl)-9-(3,3,3-trifluoropropanoyl)-2,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 2-(3-imidazol-1-ylpropyl)-9-(3,3,3-trifluoropropanoyl)-2,9-diazaspiro[5.5]undecan-3-one (CID 72892540) is 2-(3-imidazol-1-ylpropyl)-9-(3,3,3-trifluoropropanoyl)-2,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 2-(3-imidazol-1-ylpropyl)-9-(3,3,3-trifluoropropanoyl)-2,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 2-(3-imidazol-1-ylpropyl)-9-(3,3,3-trifluoropropanoyl)-2,9-diazaspiro[5.5]undecan-3-one is O=C(CC(F)(F)F)N1CCC2(CCC(=O)N(CCCn3ccnc3)C2)CC1.
What is the InChIKey of 2-(3-imidazol-1-ylpropyl)-9-(3,3,3-trifluoropropanoyl)-2,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is ICDKMNPBTCXVML-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3N4O2/c19-18(20,21)12-16(27)24-9-4-17(5-10-24)3-2-15(26)25(13-17)8-1-7-23-11-6-22-14-23/h6,11,14H,1-5,7-10,12-13H2.
What are the key properties of 2-(3-imidazol-1-ylpropyl)-9-(3,3,3-trifluoropropanoyl)-2,9-diazaspiro[5.5]undecan-3-one?
2-(3-imidazol-1-ylpropyl)-9-(3,3,3-trifluoropropanoyl)-2,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 386.42 g/mol, XLogP of 2.46, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-imidazol-1-ylpropyl)-9-(3,3,3-trifluoropropanoyl)-2,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 72892540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).