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

C25H22F4N2O5 — CID 39867908

IUPAC(4S,5R,6R)-6-[5-(3-fluorophenyl)furan-2-yl]-4-hydroxy-5-(4-propoxybenzoyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESCCCOc1ccc(C(=O)[C@@H]2[C@H](c3ccc(-c4cccc(F)c4)o3)NC(=O)N[C@@]2(O)C(F)(F)F)cc1
InChIInChI=1S/C25H22F4N2O5/c1-2-12-35-17-8-6-14(7-9-17)22(32)20-21(30-23(33)31-24(20,34)25(27,28)29)19-11-10-18(36-19)15-4-3-5-16(26)13-15/h3-11,13,20-21,34H,2,12H2,1H3,(H2,30,31,33)/t20-,21-,24-/m0/s1
InChIKeyYFKDPQBDBKWUKB-HFMPRLQTSA-N
MW506.45 g/mol
LogP4.98
Rot. Bonds7

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

(4S,5R,6R)-6-[5-(3-fluorophenyl)furan-2-yl]-4-hydroxy-5-(4-propoxybenzoyl)-4-(trifluoromethyl)-1,3-diazinan-2-one (PubChem CID 39867908) has the molecular formula C25H22F4N2O5 and a molecular weight of 506.45 g/mol. Its IUPAC name is (4S,5R,6R)-6-[5-(3-fluorophenyl)furan-2-yl]-4-hydroxy-5-(4-propoxybenzoyl)-4-(trifluoromethyl)-1,3-diazinan-2-one.

Molecular Properties

Compound Name(4S,5R,6R)-6-[5-(3-fluorophenyl)furan-2-yl]-4-hydroxy-5-(4-propoxybenzoyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
PubChem CID39867908
Molecular FormulaC25H22F4N2O5
Molecular Weight506.45 g/mol
Exact Mass506.15
IUPAC Name(4S,5R,6R)-6-[5-(3-fluorophenyl)furan-2-yl]-4-hydroxy-5-(4-propoxybenzoyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESCCCOc1ccc(C(=O)[C@@H]2[C@H](c3ccc(-c4cccc(F)c4)o3)NC(=O)N[C@@]2(O)C(F)(F)F)cc1
InChIInChI=1S/C25H22F4N2O5/c1-2-12-35-17-8-6-14(7-9-17)22(32)20-21(30-23(33)31-24(20,34)25(27,28)29)19-11-10-18(36-19)15-4-3-5-16(26)13-15/h3-11,13,20-21,34H,2,12H2,1H3,(H2,30,31,33)/t20-,21-,24-/m0/s1
InChIKeyYFKDPQBDBKWUKB-HFMPRLQTSA-N
XLogP4.98
TPSA100.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.45
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(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
(4S,5R,6S)-6-[5-(4-acetylphenyl)furan-2-yl]-5-benzoyl-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 35140326
(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)-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
5-(4-chlorobenzoyl)-6-(3-ethoxyphenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 18830009
(4R,5S,6R)-6-(2,5-dimethoxyphenyl)-5-(4-fluorobenzoyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 124771380
ethyl (4R,5S,6R)-4-hydroxy-6-(5-methylfuran-2-yl)-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 7111886
(4S,5S,6S)-5-benzoyl-4-hydroxy-6-(4-methoxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 7112495

Frequently Asked Questions

What is the IUPAC name of (4S,5R,6R)-6-[5-(3-fluorophenyl)furan-2-yl]-4-hydroxy-5-(4-propoxybenzoyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
The IUPAC name of (4S,5R,6R)-6-[5-(3-fluorophenyl)furan-2-yl]-4-hydroxy-5-(4-propoxybenzoyl)-4-(trifluoromethyl)-1,3-diazinan-2-one (CID 39867908) is (4S,5R,6R)-6-[5-(3-fluorophenyl)furan-2-yl]-4-hydroxy-5-(4-propoxybenzoyl)-4-(trifluoromethyl)-1,3-diazinan-2-one.
What is the SMILES notation for (4S,5R,6R)-6-[5-(3-fluorophenyl)furan-2-yl]-4-hydroxy-5-(4-propoxybenzoyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
The canonical SMILES for (4S,5R,6R)-6-[5-(3-fluorophenyl)furan-2-yl]-4-hydroxy-5-(4-propoxybenzoyl)-4-(trifluoromethyl)-1,3-diazinan-2-one is CCCOc1ccc(C(=O)[C@@H]2[C@H](c3ccc(-c4cccc(F)c4)o3)NC(=O)N[C@@]2(O)C(F)(F)F)cc1.
What is the InChIKey of (4S,5R,6R)-6-[5-(3-fluorophenyl)furan-2-yl]-4-hydroxy-5-(4-propoxybenzoyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
The InChIKey is YFKDPQBDBKWUKB-HFMPRLQTSA-N. The full InChI is InChI=1S/C25H22F4N2O5/c1-2-12-35-17-8-6-14(7-9-17)22(32)20-21(30-23(33)31-24(20,34)25(27,28)29)19-11-10-18(36-19)15-4-3-5-16(26)13-15/h3-11,13,20-21,34H,2,12H2,1H3,(H2,30,31,33)/t20-,21-,24-/m0/s1.
What are the key properties of (4S,5R,6R)-6-[5-(3-fluorophenyl)furan-2-yl]-4-hydroxy-5-(4-propoxybenzoyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
(4S,5R,6R)-6-[5-(3-fluorophenyl)furan-2-yl]-4-hydroxy-5-(4-propoxybenzoyl)-4-(trifluoromethyl)-1,3-diazinan-2-one has a molecular weight of 506.45 g/mol, XLogP of 4.98, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,6R)-6-[5-(3-fluorophenyl)furan-2-yl]-4-hydroxy-5-(4-propoxybenzoyl)-4-(trifluoromethyl)-1,3-diazinan-2-one is sourced from PubChem (CID 39867908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).