(3R)-3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-[4-(trifluoromethoxy)phenyl]propanamide

C25H22F3NO9 — CID 124891209

IUPAC(3R)-3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-[4-(trifluoromethoxy)phenyl]propanamide
SMILESCOc1cc([C@@H](CC(=O)Nc2ccc(OC(F)(F)F)cc2)c2c(O)cc(C)oc2=O)c(OC)c2c1OCO2
InChIInChI=1S/C25H22F3NO9/c1-12-8-17(30)20(24(32)37-12)15(16-9-18(33-2)22-23(21(16)34-3)36-11-35-22)10-19(31)29-13-4-6-14(7-5-13)38-25(26,27)28/h4-9,15,30H,10-11H2,1-3H3,(H,29,31)/t15-/m1/s1
InChIKeyLMLQUBJMLYJILP-OAHLLOKOSA-N
MW537.44 g/mol
LogP4.46
Rot. Bonds8

About (3R)-3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-[4-(trifluoromethoxy)phenyl]propanamide

(3R)-3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-[4-(trifluoromethoxy)phenyl]propanamide (PubChem CID 124891209) has the molecular formula C25H22F3NO9 and a molecular weight of 537.44 g/mol. Its IUPAC name is (3R)-3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-[4-(trifluoromethoxy)phenyl]propanamide.

Molecular Properties

Compound Name(3R)-3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-[4-(trifluoromethoxy)phenyl]propanamide
PubChem CID124891209
Molecular FormulaC25H22F3NO9
Molecular Weight537.44 g/mol
Exact Mass537.12
IUPAC Name(3R)-3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-[4-(trifluoromethoxy)phenyl]propanamide
SMILESCOc1cc([C@@H](CC(=O)Nc2ccc(OC(F)(F)F)cc2)c2c(O)cc(C)oc2=O)c(OC)c2c1OCO2
InChIInChI=1S/C25H22F3NO9/c1-12-8-17(30)20(24(32)37-12)15(16-9-18(33-2)22-23(21(16)34-3)36-11-35-22)10-19(31)29-13-4-6-14(7-5-13)38-25(26,27)28/h4-9,15,30H,10-11H2,1-3H3,(H,29,31)/t15-/m1/s1
InChIKeyLMLQUBJMLYJILP-OAHLLOKOSA-N
XLogP4.46
TPSA125.69 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.44
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-(4-chlorophenyl)-3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)propanamide
CID 91973448
(3R)-3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 124891638
3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-[2-(1H-indol-3-yl)ethyl]propanamide
CID 91973663
N-[4-[[(3R)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-(2,3,4-trimethoxyphenyl)propanoyl]amino]phenyl]-2-methylpropanamide
CID 125428522
2-[4-[[(3S)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-(2,3,4-trimethoxyphenyl)propanoyl]amino]phenyl]acetic acid
CID 125429996
N-(4-chlorophenyl)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-(4-methoxyphenyl)propanamide
CID 91973446
N-(3-chlorophenyl)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-(3,4,5-trimethoxyphenyl)propanamide
CID 91973470
N-(3-fluorophenyl)-3-(3-hydroxy-4-methoxyphenyl)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)propanamide
CID 91973487
(3S)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-[(3S)-2-oxooxolan-3-yl]-3-(2,3,4-trimethoxyphenyl)propanamide
CID 125122564
ethyl 5-[(1S)-1-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-[2-(4-methoxyphenyl)ethylamino]-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate
CID 124896722
(3S)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)-3-(2,3,4-trimethoxyphenyl)propanamide
CID 125123337
ethyl 5-[(1S)-1-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-[2-(4-hydroxyphenyl)ethylamino]-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate
CID 124896677

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-[4-(trifluoromethoxy)phenyl]propanamide?
The IUPAC name of (3R)-3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-[4-(trifluoromethoxy)phenyl]propanamide (CID 124891209) is (3R)-3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-[4-(trifluoromethoxy)phenyl]propanamide.
What is the SMILES notation for (3R)-3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-[4-(trifluoromethoxy)phenyl]propanamide?
The canonical SMILES for (3R)-3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-[4-(trifluoromethoxy)phenyl]propanamide is COc1cc([C@@H](CC(=O)Nc2ccc(OC(F)(F)F)cc2)c2c(O)cc(C)oc2=O)c(OC)c2c1OCO2.
What is the InChIKey of (3R)-3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-[4-(trifluoromethoxy)phenyl]propanamide?
The InChIKey is LMLQUBJMLYJILP-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H22F3NO9/c1-12-8-17(30)20(24(32)37-12)15(16-9-18(33-2)22-23(21(16)34-3)36-11-35-22)10-19(31)29-13-4-6-14(7-5-13)38-25(26,27)28/h4-9,15,30H,10-11H2,1-3H3,(H,29,31)/t15-/m1/s1.
What are the key properties of (3R)-3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-[4-(trifluoromethoxy)phenyl]propanamide?
(3R)-3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-[4-(trifluoromethoxy)phenyl]propanamide has a molecular weight of 537.44 g/mol, XLogP of 4.46, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-[4-(trifluoromethoxy)phenyl]propanamide is sourced from PubChem (CID 124891209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).