(4R,5S,6S)-4-hydroxy-5-(4-methylbenzoyl)-6-[5-(2-nitrophenyl)furan-2-yl]-4-(trifluoromethyl)-1,3-diazinan-2-one

C23H18F3N3O6 — CID 40870924

IUPAC(4R,5S,6S)-4-hydroxy-5-(4-methylbenzoyl)-6-[5-(2-nitrophenyl)furan-2-yl]-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESCc1ccc(C(=O)[C@H]2[C@@H](c3ccc(-c4ccccc4[N+](=O)[O-])o3)NC(=O)N[C@]2(O)C(F)(F)F)cc1
InChIInChI=1S/C23H18F3N3O6/c1-12-6-8-13(9-7-12)20(30)18-19(27-21(31)28-22(18,32)23(24,25)26)17-11-10-16(35-17)14-4-2-3-5-15(14)29(33)34/h2-11,18-19,32H,1H3,(H2,27,28,31)/t18-,19-,22-/m1/s1
InChIKeyQROPNDQWOQPCBZ-WOIUINJBSA-N
MW489.41 g/mol
LogP4.27
Rot. Bonds5

About (4R,5S,6S)-4-hydroxy-5-(4-methylbenzoyl)-6-[5-(2-nitrophenyl)furan-2-yl]-4-(trifluoromethyl)-1,3-diazinan-2-one

(4R,5S,6S)-4-hydroxy-5-(4-methylbenzoyl)-6-[5-(2-nitrophenyl)furan-2-yl]-4-(trifluoromethyl)-1,3-diazinan-2-one (PubChem CID 40870924) has the molecular formula C23H18F3N3O6 and a molecular weight of 489.41 g/mol. Its IUPAC name is (4R,5S,6S)-4-hydroxy-5-(4-methylbenzoyl)-6-[5-(2-nitrophenyl)furan-2-yl]-4-(trifluoromethyl)-1,3-diazinan-2-one.

Molecular Properties

Compound Name(4R,5S,6S)-4-hydroxy-5-(4-methylbenzoyl)-6-[5-(2-nitrophenyl)furan-2-yl]-4-(trifluoromethyl)-1,3-diazinan-2-one
PubChem CID40870924
Molecular FormulaC23H18F3N3O6
Molecular Weight489.41 g/mol
Exact Mass489.11
IUPAC Name(4R,5S,6S)-4-hydroxy-5-(4-methylbenzoyl)-6-[5-(2-nitrophenyl)furan-2-yl]-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESCc1ccc(C(=O)[C@H]2[C@@H](c3ccc(-c4ccccc4[N+](=O)[O-])o3)NC(=O)N[C@]2(O)C(F)(F)F)cc1
InChIInChI=1S/C23H18F3N3O6/c1-12-6-8-13(9-7-12)20(30)18-19(27-21(31)28-22(18,32)23(24,25)26)17-11-10-16(35-17)14-4-2-3-5-15(14)29(33)34/h2-11,18-19,32H,1H3,(H2,27,28,31)/t18-,19-,22-/m1/s1
InChIKeyQROPNDQWOQPCBZ-WOIUINJBSA-N
XLogP4.27
TPSA134.71 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.41
LogP ≤ 54.27
H-Bond Donors ≤ 53
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 (4R,5S,6S)-4-hydroxy-5-(4-methylbenzoyl)-6-[5-(2-nitrophenyl)furan-2-yl]-4-(trifluoromethyl)-1,3-diazinan-2-one?
The IUPAC name of (4R,5S,6S)-4-hydroxy-5-(4-methylbenzoyl)-6-[5-(2-nitrophenyl)furan-2-yl]-4-(trifluoromethyl)-1,3-diazinan-2-one (CID 40870924) is (4R,5S,6S)-4-hydroxy-5-(4-methylbenzoyl)-6-[5-(2-nitrophenyl)furan-2-yl]-4-(trifluoromethyl)-1,3-diazinan-2-one.
What is the SMILES notation for (4R,5S,6S)-4-hydroxy-5-(4-methylbenzoyl)-6-[5-(2-nitrophenyl)furan-2-yl]-4-(trifluoromethyl)-1,3-diazinan-2-one?
The canonical SMILES for (4R,5S,6S)-4-hydroxy-5-(4-methylbenzoyl)-6-[5-(2-nitrophenyl)furan-2-yl]-4-(trifluoromethyl)-1,3-diazinan-2-one is Cc1ccc(C(=O)[C@H]2[C@@H](c3ccc(-c4ccccc4[N+](=O)[O-])o3)NC(=O)N[C@]2(O)C(F)(F)F)cc1.
What is the InChIKey of (4R,5S,6S)-4-hydroxy-5-(4-methylbenzoyl)-6-[5-(2-nitrophenyl)furan-2-yl]-4-(trifluoromethyl)-1,3-diazinan-2-one?
The InChIKey is QROPNDQWOQPCBZ-WOIUINJBSA-N. The full InChI is InChI=1S/C23H18F3N3O6/c1-12-6-8-13(9-7-12)20(30)18-19(27-21(31)28-22(18,32)23(24,25)26)17-11-10-16(35-17)14-4-2-3-5-15(14)29(33)34/h2-11,18-19,32H,1H3,(H2,27,28,31)/t18-,19-,22-/m1/s1.
What are the key properties of (4R,5S,6S)-4-hydroxy-5-(4-methylbenzoyl)-6-[5-(2-nitrophenyl)furan-2-yl]-4-(trifluoromethyl)-1,3-diazinan-2-one?
(4R,5S,6S)-4-hydroxy-5-(4-methylbenzoyl)-6-[5-(2-nitrophenyl)furan-2-yl]-4-(trifluoromethyl)-1,3-diazinan-2-one has a molecular weight of 489.41 g/mol, XLogP of 4.27, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6S)-4-hydroxy-5-(4-methylbenzoyl)-6-[5-(2-nitrophenyl)furan-2-yl]-4-(trifluoromethyl)-1,3-diazinan-2-one is sourced from PubChem (CID 40870924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).