3-nitro-5-(trifluoromethyl)-N-[3-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]phenyl]benzamide

C24H14F6N4O3S — CID 16745801

IUPAC3-nitro-5-(trifluoromethyl)-N-[3-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]phenyl]benzamide
SMILESO=C(Nc1cccc(-c2csc(Nc3cccc(C(F)(F)F)c3)n2)c1)c1cc([N+](=O)[O-])cc(C(F)(F)F)c1
InChIInChI=1S/C24H14F6N4O3S/c25-23(26,27)15-4-2-6-18(10-15)32-22-33-20(12-38-22)13-3-1-5-17(8-13)31-21(35)14-7-16(24(28,29)30)11-19(9-14)34(36)37/h1-12H,(H,31,35)(H,32,33)
InChIKeyCAEZZXGUJOQYRB-UHFFFAOYSA-N
MW552.46 g/mol
LogP7.75
Rot. Bonds6

About 3-nitro-5-(trifluoromethyl)-N-[3-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]phenyl]benzamide

3-nitro-5-(trifluoromethyl)-N-[3-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]phenyl]benzamide (PubChem CID 16745801) has the molecular formula C24H14F6N4O3S and a molecular weight of 552.46 g/mol. Its IUPAC name is 3-nitro-5-(trifluoromethyl)-N-[3-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]phenyl]benzamide.

Molecular Properties

Compound Name3-nitro-5-(trifluoromethyl)-N-[3-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]phenyl]benzamide
PubChem CID16745801
Molecular FormulaC24H14F6N4O3S
Molecular Weight552.46 g/mol
Exact Mass552.07
IUPAC Name3-nitro-5-(trifluoromethyl)-N-[3-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]phenyl]benzamide
SMILESO=C(Nc1cccc(-c2csc(Nc3cccc(C(F)(F)F)c3)n2)c1)c1cc([N+](=O)[O-])cc(C(F)(F)F)c1
InChIInChI=1S/C24H14F6N4O3S/c25-23(26,27)15-4-2-6-18(10-15)32-22-33-20(12-38-22)13-3-1-5-17(8-13)31-21(35)14-7-16(24(28,29)30)11-19(9-14)34(36)37/h1-12H,(H,31,35)(H,32,33)
InChIKeyCAEZZXGUJOQYRB-UHFFFAOYSA-N
XLogP7.75
TPSA97.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.46
LogP ≤ 57.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 3-nitro-5-(trifluoromethyl)-N-[3-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]phenyl]benzamide?
The IUPAC name of 3-nitro-5-(trifluoromethyl)-N-[3-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]phenyl]benzamide (CID 16745801) is 3-nitro-5-(trifluoromethyl)-N-[3-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]phenyl]benzamide.
What is the SMILES notation for 3-nitro-5-(trifluoromethyl)-N-[3-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]phenyl]benzamide?
The canonical SMILES for 3-nitro-5-(trifluoromethyl)-N-[3-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]phenyl]benzamide is O=C(Nc1cccc(-c2csc(Nc3cccc(C(F)(F)F)c3)n2)c1)c1cc([N+](=O)[O-])cc(C(F)(F)F)c1.
What is the InChIKey of 3-nitro-5-(trifluoromethyl)-N-[3-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]phenyl]benzamide?
The InChIKey is CAEZZXGUJOQYRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14F6N4O3S/c25-23(26,27)15-4-2-6-18(10-15)32-22-33-20(12-38-22)13-3-1-5-17(8-13)31-21(35)14-7-16(24(28,29)30)11-19(9-14)34(36)37/h1-12H,(H,31,35)(H,32,33).
What are the key properties of 3-nitro-5-(trifluoromethyl)-N-[3-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]phenyl]benzamide?
3-nitro-5-(trifluoromethyl)-N-[3-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]phenyl]benzamide has a molecular weight of 552.46 g/mol, XLogP of 7.75, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-5-(trifluoromethyl)-N-[3-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]phenyl]benzamide is sourced from PubChem (CID 16745801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).