[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[5-(trifluoromethyl)-1H-imidazol-2-yl]pentyl]carbamic acid

C15H23F3N4O4 — CID 68895551

IUPAC[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[5-(trifluoromethyl)-1H-imidazol-2-yl]pentyl]carbamic acid
SMILESCC(C)(C)OC(=O)NCCCCC(NC(=O)O)c1ncc(C(F)(F)F)[nH]1
InChIInChI=1S/C15H23F3N4O4/c1-14(2,3)26-13(25)19-7-5-4-6-9(21-12(23)24)11-20-8-10(22-11)15(16,17)18/h8-9,21H,4-7H2,1-3H3,(H,19,25)(H,20,22)(H,23,24)
InChIKeyGIWJDRKAYUCWNS-UHFFFAOYSA-N
MW380.37 g/mol
LogP3.43
Rot. Bonds7

About [5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[5-(trifluoromethyl)-1H-imidazol-2-yl]pentyl]carbamic acid

[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[5-(trifluoromethyl)-1H-imidazol-2-yl]pentyl]carbamic acid (PubChem CID 68895551) has the molecular formula C15H23F3N4O4 and a molecular weight of 380.37 g/mol. Its IUPAC name is [5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[5-(trifluoromethyl)-1H-imidazol-2-yl]pentyl]carbamic acid.

Molecular Properties

Compound Name[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[5-(trifluoromethyl)-1H-imidazol-2-yl]pentyl]carbamic acid
PubChem CID68895551
Molecular FormulaC15H23F3N4O4
Molecular Weight380.37 g/mol
Exact Mass380.17
IUPAC Name[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[5-(trifluoromethyl)-1H-imidazol-2-yl]pentyl]carbamic acid
SMILESCC(C)(C)OC(=O)NCCCCC(NC(=O)O)c1ncc(C(F)(F)F)[nH]1
InChIInChI=1S/C15H23F3N4O4/c1-14(2,3)26-13(25)19-7-5-4-6-9(21-12(23)24)11-20-8-10(22-11)15(16,17)18/h8-9,21H,4-7H2,1-3H3,(H,19,25)(H,20,22)(H,23,24)
InChIKeyGIWJDRKAYUCWNS-UHFFFAOYSA-N
XLogP3.43
TPSA116.34 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.37
LogP ≤ 53.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[5-(trifluoromethyl)-1H-imidazol-2-yl]pentyl]carbamic acid?
The IUPAC name of [5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[5-(trifluoromethyl)-1H-imidazol-2-yl]pentyl]carbamic acid (CID 68895551) is [5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[5-(trifluoromethyl)-1H-imidazol-2-yl]pentyl]carbamic acid.
What is the SMILES notation for [5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[5-(trifluoromethyl)-1H-imidazol-2-yl]pentyl]carbamic acid?
The canonical SMILES for [5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[5-(trifluoromethyl)-1H-imidazol-2-yl]pentyl]carbamic acid is CC(C)(C)OC(=O)NCCCCC(NC(=O)O)c1ncc(C(F)(F)F)[nH]1.
What is the InChIKey of [5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[5-(trifluoromethyl)-1H-imidazol-2-yl]pentyl]carbamic acid?
The InChIKey is GIWJDRKAYUCWNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F3N4O4/c1-14(2,3)26-13(25)19-7-5-4-6-9(21-12(23)24)11-20-8-10(22-11)15(16,17)18/h8-9,21H,4-7H2,1-3H3,(H,19,25)(H,20,22)(H,23,24).
What are the key properties of [5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[5-(trifluoromethyl)-1H-imidazol-2-yl]pentyl]carbamic acid?
[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[5-(trifluoromethyl)-1H-imidazol-2-yl]pentyl]carbamic acid has a molecular weight of 380.37 g/mol, XLogP of 3.43, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[5-(trifluoromethyl)-1H-imidazol-2-yl]pentyl]carbamic acid is sourced from PubChem (CID 68895551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).