N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide

C22H19F4NO4 — CID 55705982

IUPACN-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide
SMILESCOc1ccc2c(C)c(CCC(=O)NCc3ccc(F)cc3C(F)(F)F)c(=O)oc2c1
InChIInChI=1S/C22H19F4NO4/c1-12-16-6-5-15(30-2)10-19(16)31-21(29)17(12)7-8-20(28)27-11-13-3-4-14(23)9-18(13)22(24,25)26/h3-6,9-10H,7-8,11H2,1-2H3,(H,27,28)
InChIKeyGJZPMYJRPCTQEZ-UHFFFAOYSA-N
MW437.39 g/mol
LogP4.52
Rot. Bonds6

About N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide

N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide (PubChem CID 55705982) has the molecular formula C22H19F4NO4 and a molecular weight of 437.39 g/mol. Its IUPAC name is N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide.

Molecular Properties

Compound NameN-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide
PubChem CID55705982
Molecular FormulaC22H19F4NO4
Molecular Weight437.39 g/mol
Exact Mass437.13
IUPAC NameN-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide
SMILESCOc1ccc2c(C)c(CCC(=O)NCc3ccc(F)cc3C(F)(F)F)c(=O)oc2c1
InChIInChI=1S/C22H19F4NO4/c1-12-16-6-5-15(30-2)10-19(16)31-21(29)17(12)7-8-20(28)27-11-13-3-4-14(23)9-18(13)22(24,25)26/h3-6,9-10H,7-8,11H2,1-2H3,(H,27,28)
InChIKeyGJZPMYJRPCTQEZ-UHFFFAOYSA-N
XLogP4.52
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.39
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

3-(2,5-dimethoxyphenyl)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]propanamide
CID 55708503
3-(7-methoxy-4-methyl-2-oxochromen-3-yl)-N-[[2-(methoxymethyl)phenyl]methyl]propanamide
CID 32605712
3-(7-methoxy-4-methyl-2-oxochromen-3-yl)-N-[(3-methoxyphenyl)methyl]propanamide
CID 4914211
methyl 4-[[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]methyl]benzoate
CID 18131820
N-[(2R)-2-hydroxy-2,3-dimethylbutyl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide
CID 95783109
N-[2-(3-bromo-4-fluorophenyl)ethyl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide
CID 55898150
N-[3-(dimethylamino)propyl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide
CID 4965116
3-(7-methoxy-4-methyl-2-oxochromen-3-yl)-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propanamide
CID 46478105
3-[3-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]-3-oxopropyl]-7-methoxy-4-methylchromen-2-one
CID 46461280
3-(7-methoxy-4-methyl-2-oxochromen-3-yl)-N-(3-propan-2-yloxypropyl)propanamide
CID 51280681
(2S)-2-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]butanoic acid
CID 907925
3-(7-methoxy-4-methyl-2-oxochromen-3-yl)-N-pyridin-4-ylpropanamide
CID 51297554

Frequently Asked Questions

What is the IUPAC name of N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide?
The IUPAC name of N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide (CID 55705982) is N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide.
What is the SMILES notation for N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide?
The canonical SMILES for N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide is COc1ccc2c(C)c(CCC(=O)NCc3ccc(F)cc3C(F)(F)F)c(=O)oc2c1.
What is the InChIKey of N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide?
The InChIKey is GJZPMYJRPCTQEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F4NO4/c1-12-16-6-5-15(30-2)10-19(16)31-21(29)17(12)7-8-20(28)27-11-13-3-4-14(23)9-18(13)22(24,25)26/h3-6,9-10H,7-8,11H2,1-2H3,(H,27,28).
What are the key properties of N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide?
N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide has a molecular weight of 437.39 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide is sourced from PubChem (CID 55705982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).