(4-nitrophenyl) N-[4-[1-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]phenyl]carbamate

C23H15F3N4O5 — CID 67519160

IUPAC(4-nitrophenyl) N-[4-[1-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]phenyl]carbamate
SMILESO=C(Nc1ccc(-c2cn(-c3ccc(OC(F)(F)F)cc3)cn2)cc1)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H15F3N4O5/c24-23(25,26)35-20-11-5-17(6-12-20)29-13-21(27-14-29)15-1-3-16(4-2-15)28-22(31)34-19-9-7-18(8-10-19)30(32)33/h1-14H,(H,28,31)
InChIKeyZQWDZMBFAUVYFF-UHFFFAOYSA-N
MW484.39 g/mol
LogP5.96
Rot. Bonds6

About (4-nitrophenyl) N-[4-[1-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]phenyl]carbamate

(4-nitrophenyl) N-[4-[1-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]phenyl]carbamate (PubChem CID 67519160) has the molecular formula C23H15F3N4O5 and a molecular weight of 484.39 g/mol. Its IUPAC name is (4-nitrophenyl) N-[4-[1-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]phenyl]carbamate.

Molecular Properties

Compound Name(4-nitrophenyl) N-[4-[1-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]phenyl]carbamate
PubChem CID67519160
Molecular FormulaC23H15F3N4O5
Molecular Weight484.39 g/mol
Exact Mass484.10
IUPAC Name(4-nitrophenyl) N-[4-[1-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]phenyl]carbamate
SMILESO=C(Nc1ccc(-c2cn(-c3ccc(OC(F)(F)F)cc3)cn2)cc1)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H15F3N4O5/c24-23(25,26)35-20-11-5-17(6-12-20)29-13-21(27-14-29)15-1-3-16(4-2-15)28-22(31)34-19-9-7-18(8-10-19)30(32)33/h1-14H,(H,28,31)
InChIKeyZQWDZMBFAUVYFF-UHFFFAOYSA-N
XLogP5.96
TPSA108.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.39
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) N-[4-[1-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]phenyl]carbamate?
The IUPAC name of (4-nitrophenyl) N-[4-[1-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]phenyl]carbamate (CID 67519160) is (4-nitrophenyl) N-[4-[1-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]phenyl]carbamate.
What is the SMILES notation for (4-nitrophenyl) N-[4-[1-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]phenyl]carbamate?
The canonical SMILES for (4-nitrophenyl) N-[4-[1-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]phenyl]carbamate is O=C(Nc1ccc(-c2cn(-c3ccc(OC(F)(F)F)cc3)cn2)cc1)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl) N-[4-[1-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]phenyl]carbamate?
The InChIKey is ZQWDZMBFAUVYFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F3N4O5/c24-23(25,26)35-20-11-5-17(6-12-20)29-13-21(27-14-29)15-1-3-16(4-2-15)28-22(31)34-19-9-7-18(8-10-19)30(32)33/h1-14H,(H,28,31).
What are the key properties of (4-nitrophenyl) N-[4-[1-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]phenyl]carbamate?
(4-nitrophenyl) N-[4-[1-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]phenyl]carbamate has a molecular weight of 484.39 g/mol, XLogP of 5.96, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) N-[4-[1-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]phenyl]carbamate is sourced from PubChem (CID 67519160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).