(4R,5R,6R)-6-[5-(4-acetylphenyl)furan-2-yl]-5-(4-fluorobenzoyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one

C24H18F4N2O5 — CID 35140347

IUPAC(4R,5R,6R)-6-[5-(4-acetylphenyl)furan-2-yl]-5-(4-fluorobenzoyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESCC(=O)c1ccc(-c2ccc([C@@H]3NC(=O)N[C@](O)(C(F)(F)F)[C@@H]3C(=O)c3ccc(F)cc3)o2)cc1
InChIInChI=1S/C24H18F4N2O5/c1-12(31)13-2-4-14(5-3-13)17-10-11-18(35-17)20-19(21(32)15-6-8-16(25)9-7-15)23(34,24(26,27)28)30-22(33)29-20/h2-11,19-20,34H,1H3,(H2,29,30,33)/t19-,20-,23+/m0/s1
InChIKeyBSICQRNRXRDEDT-SXWKCWPCSA-N
MW490.41 g/mol
LogP4.39
Rot. Bonds5

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

(4R,5R,6R)-6-[5-(4-acetylphenyl)furan-2-yl]-5-(4-fluorobenzoyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one (PubChem CID 35140347) has the molecular formula C24H18F4N2O5 and a molecular weight of 490.41 g/mol. Its IUPAC name is (4R,5R,6R)-6-[5-(4-acetylphenyl)furan-2-yl]-5-(4-fluorobenzoyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one.

Molecular Properties

Compound Name(4R,5R,6R)-6-[5-(4-acetylphenyl)furan-2-yl]-5-(4-fluorobenzoyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
PubChem CID35140347
Molecular FormulaC24H18F4N2O5
Molecular Weight490.41 g/mol
Exact Mass490.12
IUPAC Name(4R,5R,6R)-6-[5-(4-acetylphenyl)furan-2-yl]-5-(4-fluorobenzoyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESCC(=O)c1ccc(-c2ccc([C@@H]3NC(=O)N[C@](O)(C(F)(F)F)[C@@H]3C(=O)c3ccc(F)cc3)o2)cc1
InChIInChI=1S/C24H18F4N2O5/c1-12(31)13-2-4-14(5-3-13)17-10-11-18(35-17)20-19(21(32)15-6-8-16(25)9-7-15)23(34,24(26,27)28)30-22(33)29-20/h2-11,19-20,34H,1H3,(H2,29,30,33)/t19-,20-,23+/m0/s1
InChIKeyBSICQRNRXRDEDT-SXWKCWPCSA-N
XLogP4.39
TPSA108.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.41
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4R,5R,6R)-6-[5-(4-acetylphenyl)furan-2-yl]-5-(4-fluorobenzoyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one?
The IUPAC name of (4R,5R,6R)-6-[5-(4-acetylphenyl)furan-2-yl]-5-(4-fluorobenzoyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one (CID 35140347) is (4R,5R,6R)-6-[5-(4-acetylphenyl)furan-2-yl]-5-(4-fluorobenzoyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one.
What is the SMILES notation for (4R,5R,6R)-6-[5-(4-acetylphenyl)furan-2-yl]-5-(4-fluorobenzoyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one?
The canonical SMILES for (4R,5R,6R)-6-[5-(4-acetylphenyl)furan-2-yl]-5-(4-fluorobenzoyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one is CC(=O)c1ccc(-c2ccc([C@@H]3NC(=O)N[C@](O)(C(F)(F)F)[C@@H]3C(=O)c3ccc(F)cc3)o2)cc1.
What is the InChIKey of (4R,5R,6R)-6-[5-(4-acetylphenyl)furan-2-yl]-5-(4-fluorobenzoyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one?
The InChIKey is BSICQRNRXRDEDT-SXWKCWPCSA-N. The full InChI is InChI=1S/C24H18F4N2O5/c1-12(31)13-2-4-14(5-3-13)17-10-11-18(35-17)20-19(21(32)15-6-8-16(25)9-7-15)23(34,24(26,27)28)30-22(33)29-20/h2-11,19-20,34H,1H3,(H2,29,30,33)/t19-,20-,23+/m0/s1.
What are the key properties of (4R,5R,6R)-6-[5-(4-acetylphenyl)furan-2-yl]-5-(4-fluorobenzoyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one?
(4R,5R,6R)-6-[5-(4-acetylphenyl)furan-2-yl]-5-(4-fluorobenzoyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one has a molecular weight of 490.41 g/mol, XLogP of 4.39, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R,6R)-6-[5-(4-acetylphenyl)furan-2-yl]-5-(4-fluorobenzoyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one is sourced from PubChem (CID 35140347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).