N-pentan-3-yl-9-[[5-(trifluoromethyl)-1H-imidazol-2-yl]methyl]-2,6-dioxa-9-azaspiro[4.5]decane-3-carboxamide

C18H27F3N4O3 — CID 155880250

IUPACN-pentan-3-yl-9-[[5-(trifluoromethyl)-1H-imidazol-2-yl]methyl]-2,6-dioxa-9-azaspiro[4.5]decane-3-carboxamide
SMILESCCC(CC)NC(=O)C1CC2(CO1)CN(Cc1ncc(C(F)(F)F)[nH]1)CCO2
InChIInChI=1S/C18H27F3N4O3/c1-3-12(4-2)23-16(26)13-7-17(11-27-13)10-25(5-6-28-17)9-15-22-8-14(24-15)18(19,20)21/h8,12-13H,3-7,9-11H2,1-2H3,(H,22,24)(H,23,26)
InChIKeyIQZBHGKFWLATTG-UHFFFAOYSA-N
MW404.43 g/mol
LogP2.09
Rot. Bonds6

About N-pentan-3-yl-9-[[5-(trifluoromethyl)-1H-imidazol-2-yl]methyl]-2,6-dioxa-9-azaspiro[4.5]decane-3-carboxamide

N-pentan-3-yl-9-[[5-(trifluoromethyl)-1H-imidazol-2-yl]methyl]-2,6-dioxa-9-azaspiro[4.5]decane-3-carboxamide (PubChem CID 155880250) has the molecular formula C18H27F3N4O3 and a molecular weight of 404.43 g/mol. Its IUPAC name is N-pentan-3-yl-9-[[5-(trifluoromethyl)-1H-imidazol-2-yl]methyl]-2,6-dioxa-9-azaspiro[4.5]decane-3-carboxamide.

Molecular Properties

Compound NameN-pentan-3-yl-9-[[5-(trifluoromethyl)-1H-imidazol-2-yl]methyl]-2,6-dioxa-9-azaspiro[4.5]decane-3-carboxamide
PubChem CID155880250
Molecular FormulaC18H27F3N4O3
Molecular Weight404.43 g/mol
Exact Mass404.20
IUPAC NameN-pentan-3-yl-9-[[5-(trifluoromethyl)-1H-imidazol-2-yl]methyl]-2,6-dioxa-9-azaspiro[4.5]decane-3-carboxamide
SMILESCCC(CC)NC(=O)C1CC2(CO1)CN(Cc1ncc(C(F)(F)F)[nH]1)CCO2
InChIInChI=1S/C18H27F3N4O3/c1-3-12(4-2)23-16(26)13-7-17(11-27-13)10-25(5-6-28-17)9-15-22-8-14(24-15)18(19,20)21/h8,12-13H,3-7,9-11H2,1-2H3,(H,22,24)(H,23,26)
InChIKeyIQZBHGKFWLATTG-UHFFFAOYSA-N
XLogP2.09
TPSA79.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-pentan-3-yl-9-[[5-(trifluoromethyl)-1H-imidazol-2-yl]methyl]-2,6-dioxa-9-azaspiro[4.5]decane-3-carboxamide?
The IUPAC name of N-pentan-3-yl-9-[[5-(trifluoromethyl)-1H-imidazol-2-yl]methyl]-2,6-dioxa-9-azaspiro[4.5]decane-3-carboxamide (CID 155880250) is N-pentan-3-yl-9-[[5-(trifluoromethyl)-1H-imidazol-2-yl]methyl]-2,6-dioxa-9-azaspiro[4.5]decane-3-carboxamide.
What is the SMILES notation for N-pentan-3-yl-9-[[5-(trifluoromethyl)-1H-imidazol-2-yl]methyl]-2,6-dioxa-9-azaspiro[4.5]decane-3-carboxamide?
The canonical SMILES for N-pentan-3-yl-9-[[5-(trifluoromethyl)-1H-imidazol-2-yl]methyl]-2,6-dioxa-9-azaspiro[4.5]decane-3-carboxamide is CCC(CC)NC(=O)C1CC2(CO1)CN(Cc1ncc(C(F)(F)F)[nH]1)CCO2.
What is the InChIKey of N-pentan-3-yl-9-[[5-(trifluoromethyl)-1H-imidazol-2-yl]methyl]-2,6-dioxa-9-azaspiro[4.5]decane-3-carboxamide?
The InChIKey is IQZBHGKFWLATTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F3N4O3/c1-3-12(4-2)23-16(26)13-7-17(11-27-13)10-25(5-6-28-17)9-15-22-8-14(24-15)18(19,20)21/h8,12-13H,3-7,9-11H2,1-2H3,(H,22,24)(H,23,26).
What are the key properties of N-pentan-3-yl-9-[[5-(trifluoromethyl)-1H-imidazol-2-yl]methyl]-2,6-dioxa-9-azaspiro[4.5]decane-3-carboxamide?
N-pentan-3-yl-9-[[5-(trifluoromethyl)-1H-imidazol-2-yl]methyl]-2,6-dioxa-9-azaspiro[4.5]decane-3-carboxamide has a molecular weight of 404.43 g/mol, XLogP of 2.09, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-pentan-3-yl-9-[[5-(trifluoromethyl)-1H-imidazol-2-yl]methyl]-2,6-dioxa-9-azaspiro[4.5]decane-3-carboxamide is sourced from PubChem (CID 155880250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).