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

C22H15ClF4N2O4 — CID 40870990

IUPAC(4S,5R,6S)-6-[5-(3-chlorophenyl)furan-2-yl]-5-(4-fluorobenzoyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESO=C1N[C@H](c2ccc(-c3cccc(Cl)c3)o2)[C@@H](C(=O)c2ccc(F)cc2)[C@](O)(C(F)(F)F)N1
InChIInChI=1S/C22H15ClF4N2O4/c23-13-3-1-2-12(10-13)15-8-9-16(33-15)18-17(19(30)11-4-6-14(24)7-5-11)21(32,22(25,26)27)29-20(31)28-18/h1-10,17-18,32H,(H2,28,29,31)/t17-,18+,21-/m0/s1
InChIKeyYETGESCXGPLKLI-UEXGIBASSA-N
MW482.82 g/mol
LogP4.84
Rot. Bonds4

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

(4S,5R,6S)-6-[5-(3-chlorophenyl)furan-2-yl]-5-(4-fluorobenzoyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one (PubChem CID 40870990) has the molecular formula C22H15ClF4N2O4 and a molecular weight of 482.82 g/mol. Its IUPAC name is (4S,5R,6S)-6-[5-(3-chlorophenyl)furan-2-yl]-5-(4-fluorobenzoyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one.

Molecular Properties

Compound Name(4S,5R,6S)-6-[5-(3-chlorophenyl)furan-2-yl]-5-(4-fluorobenzoyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
PubChem CID40870990
Molecular FormulaC22H15ClF4N2O4
Molecular Weight482.82 g/mol
Exact Mass482.07
IUPAC Name(4S,5R,6S)-6-[5-(3-chlorophenyl)furan-2-yl]-5-(4-fluorobenzoyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESO=C1N[C@H](c2ccc(-c3cccc(Cl)c3)o2)[C@@H](C(=O)c2ccc(F)cc2)[C@](O)(C(F)(F)F)N1
InChIInChI=1S/C22H15ClF4N2O4/c23-13-3-1-2-12(10-13)15-8-9-16(33-15)18-17(19(30)11-4-6-14(24)7-5-11)21(32,22(25,26)27)29-20(31)28-18/h1-10,17-18,32H,(H2,28,29,31)/t17-,18+,21-/m0/s1
InChIKeyYETGESCXGPLKLI-UEXGIBASSA-N
XLogP4.84
TPSA91.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.82
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(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
(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
(4R,5R,6R)-6-[5-(4-acetylphenyl)furan-2-yl]-5-(4-fluorobenzoyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 35140347
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
(4S,5R,6R)-6-[5-(3-fluorophenyl)furan-2-yl]-4-hydroxy-5-(4-propoxybenzoyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 39867908
5-benzoyl-4-hydroxy-6-[5-(3-nitrophenyl)furan-2-yl]-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 2917865
(4S,5R,6S)-6-(2,4-dichlorophenyl)-5-(4-fluorobenzoyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 99782535
(4S,5R,6R)-6-(2,4-dichlorophenyl)-5-(4-fluorobenzoyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 99782536
(4S,5R,6S)-6-[5-(4-acetylphenyl)furan-2-yl]-5-benzoyl-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 35140326

Frequently Asked Questions

What is the IUPAC name of (4S,5R,6S)-6-[5-(3-chlorophenyl)furan-2-yl]-5-(4-fluorobenzoyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one?
The IUPAC name of (4S,5R,6S)-6-[5-(3-chlorophenyl)furan-2-yl]-5-(4-fluorobenzoyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one (CID 40870990) is (4S,5R,6S)-6-[5-(3-chlorophenyl)furan-2-yl]-5-(4-fluorobenzoyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one.
What is the SMILES notation for (4S,5R,6S)-6-[5-(3-chlorophenyl)furan-2-yl]-5-(4-fluorobenzoyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one?
The canonical SMILES for (4S,5R,6S)-6-[5-(3-chlorophenyl)furan-2-yl]-5-(4-fluorobenzoyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one is O=C1N[C@H](c2ccc(-c3cccc(Cl)c3)o2)[C@@H](C(=O)c2ccc(F)cc2)[C@](O)(C(F)(F)F)N1.
What is the InChIKey of (4S,5R,6S)-6-[5-(3-chlorophenyl)furan-2-yl]-5-(4-fluorobenzoyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one?
The InChIKey is YETGESCXGPLKLI-UEXGIBASSA-N. The full InChI is InChI=1S/C22H15ClF4N2O4/c23-13-3-1-2-12(10-13)15-8-9-16(33-15)18-17(19(30)11-4-6-14(24)7-5-11)21(32,22(25,26)27)29-20(31)28-18/h1-10,17-18,32H,(H2,28,29,31)/t17-,18+,21-/m0/s1.
What are the key properties of (4S,5R,6S)-6-[5-(3-chlorophenyl)furan-2-yl]-5-(4-fluorobenzoyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one?
(4S,5R,6S)-6-[5-(3-chlorophenyl)furan-2-yl]-5-(4-fluorobenzoyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one has a molecular weight of 482.82 g/mol, XLogP of 4.84, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,6S)-6-[5-(3-chlorophenyl)furan-2-yl]-5-(4-fluorobenzoyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one is sourced from PubChem (CID 40870990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).