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

C24H19F3N2O5 — CID 35140326

IUPAC(4S,5R,6S)-6-[5-(4-acetylphenyl)furan-2-yl]-5-benzoyl-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)c3ccccc3)o2)cc1
InChIInChI=1S/C24H19F3N2O5/c1-13(30)14-7-9-15(10-8-14)17-11-12-18(34-17)20-19(21(31)16-5-3-2-4-6-16)23(33,24(25,26)27)29-22(32)28-20/h2-12,19-20,33H,1H3,(H2,28,29,32)/t19-,20+,23-/m0/s1
InChIKeyYFXBGKAKTNERBM-MZKRTTBSSA-N
MW472.42 g/mol
LogP4.25
Rot. Bonds5

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

(4S,5R,6S)-6-[5-(4-acetylphenyl)furan-2-yl]-5-benzoyl-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one (PubChem CID 35140326) has the molecular formula C24H19F3N2O5 and a molecular weight of 472.42 g/mol. Its IUPAC name is (4S,5R,6S)-6-[5-(4-acetylphenyl)furan-2-yl]-5-benzoyl-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one.

Molecular Properties

Compound Name(4S,5R,6S)-6-[5-(4-acetylphenyl)furan-2-yl]-5-benzoyl-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
PubChem CID35140326
Molecular FormulaC24H19F3N2O5
Molecular Weight472.42 g/mol
Exact Mass472.12
IUPAC Name(4S,5R,6S)-6-[5-(4-acetylphenyl)furan-2-yl]-5-benzoyl-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)c3ccccc3)o2)cc1
InChIInChI=1S/C24H19F3N2O5/c1-13(30)14-7-9-15(10-8-14)17-11-12-18(34-17)20-19(21(31)16-5-3-2-4-6-16)23(33,24(25,26)27)29-22(32)28-20/h2-12,19-20,33H,1H3,(H2,28,29,32)/t19-,20+,23-/m0/s1
InChIKeyYFXBGKAKTNERBM-MZKRTTBSSA-N
XLogP4.25
TPSA108.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.42
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(4R,5R,6R)-6-[5-(4-acetylphenyl)furan-2-yl]-5-(4-fluorobenzoyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 35140347
(4R,5R,6S)-5-benzoyl-6-[5-(4-bromophenyl)furan-2-yl]-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 51677946
(4S,5S,6S)-5-benzoyl-6-[5-(4-bromophenyl)furan-2-yl]-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 34316844
5-benzoyl-6-[5-(4-chlorophenyl)furan-2-yl]-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 2918088
(4R,5S,6S)-5-benzoyl-6-[5-(3,4-dichlorophenyl)furan-2-yl]-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 1390094
(4R,5R,6S)-6-[5-(4-chlorophenyl)furan-2-yl]-5-(4-fluorobenzoyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 6559884
(4S,5R,6S)-6-[5-(4-chlorophenyl)furan-2-yl]-5-(4-fluorobenzoyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 51447698
5-benzoyl-4-hydroxy-6-[5-(3-nitrophenyl)furan-2-yl]-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 2917865
(4R,5R,6R)-5-benzoyl-6-[5-(2,3-dichlorophenyl)furan-2-yl]-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 51447708
(4S,5R,6S)-6-[5-(3-chlorophenyl)furan-2-yl]-5-(4-fluorobenzoyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 40870990
(4S,5R,6R)-6-[5-(3-chlorophenyl)furan-2-yl]-5-(4-fluorobenzoyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 40870991
(4S,5S,6S)-5-(4-bromobenzoyl)-6-[5-(3-chlorophenyl)furan-2-yl]-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 92905923

Frequently Asked Questions

What is the IUPAC name of (4S,5R,6S)-6-[5-(4-acetylphenyl)furan-2-yl]-5-benzoyl-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one?
The IUPAC name of (4S,5R,6S)-6-[5-(4-acetylphenyl)furan-2-yl]-5-benzoyl-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one (CID 35140326) is (4S,5R,6S)-6-[5-(4-acetylphenyl)furan-2-yl]-5-benzoyl-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one.
What is the SMILES notation for (4S,5R,6S)-6-[5-(4-acetylphenyl)furan-2-yl]-5-benzoyl-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one?
The canonical SMILES for (4S,5R,6S)-6-[5-(4-acetylphenyl)furan-2-yl]-5-benzoyl-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)c3ccccc3)o2)cc1.
What is the InChIKey of (4S,5R,6S)-6-[5-(4-acetylphenyl)furan-2-yl]-5-benzoyl-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one?
The InChIKey is YFXBGKAKTNERBM-MZKRTTBSSA-N. The full InChI is InChI=1S/C24H19F3N2O5/c1-13(30)14-7-9-15(10-8-14)17-11-12-18(34-17)20-19(21(31)16-5-3-2-4-6-16)23(33,24(25,26)27)29-22(32)28-20/h2-12,19-20,33H,1H3,(H2,28,29,32)/t19-,20+,23-/m0/s1.
What are the key properties of (4S,5R,6S)-6-[5-(4-acetylphenyl)furan-2-yl]-5-benzoyl-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one?
(4S,5R,6S)-6-[5-(4-acetylphenyl)furan-2-yl]-5-benzoyl-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one has a molecular weight of 472.42 g/mol, XLogP of 4.25, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,6S)-6-[5-(4-acetylphenyl)furan-2-yl]-5-benzoyl-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one is sourced from PubChem (CID 35140326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).