N-[(1S)-1-(2,4-difluorophenyl)ethyl]-4-methylpentanamide;molecular hydrogen;1H-quinazoline-2,4-dione

C22H29F2N3O3 — CID 177351786

IUPACN-[(1S)-1-(2,4-difluorophenyl)ethyl]-4-methylpentanamide;molecular hydrogen;1H-quinazoline-2,4-dione
SMILESCC(C)CCC(=O)N[C@@H](C)c1ccc(F)cc1F.O=c1[nH]c(=O)c2ccccc2[nH]1.[H][H].[H][H]
InChIInChI=1S/C14H19F2NO.C8H6N2O2.2H2/c1-9(2)4-7-14(18)17-10(3)12-6-5-11(15)8-13(12)16;11-7-5-3-1-2-4-6(5)9-8(12)10-7;;/h5-6,8-10H,4,7H2,1-3H3,(H,17,18);1-4H,(H2,9,10,11,12);2*1H/t10-;;;/m0.../s1
InChIKeyAINIJIRKWPSNDN-KAFJHEIMSA-N
MW421.49 g/mol
LogP4.29
Rot. Bonds5

About N-[(1S)-1-(2,4-difluorophenyl)ethyl]-4-methylpentanamide;molecular hydrogen;1H-quinazoline-2,4-dione

N-[(1S)-1-(2,4-difluorophenyl)ethyl]-4-methylpentanamide;molecular hydrogen;1H-quinazoline-2,4-dione (PubChem CID 177351786) has the molecular formula C22H29F2N3O3 and a molecular weight of 421.49 g/mol. Its IUPAC name is N-[(1S)-1-(2,4-difluorophenyl)ethyl]-4-methylpentanamide;molecular hydrogen;1H-quinazoline-2,4-dione.

Molecular Properties

Compound NameN-[(1S)-1-(2,4-difluorophenyl)ethyl]-4-methylpentanamide;molecular hydrogen;1H-quinazoline-2,4-dione
PubChem CID177351786
Molecular FormulaC22H29F2N3O3
Molecular Weight421.49 g/mol
Exact Mass421.22
IUPAC NameN-[(1S)-1-(2,4-difluorophenyl)ethyl]-4-methylpentanamide;molecular hydrogen;1H-quinazoline-2,4-dione
SMILESCC(C)CCC(=O)N[C@@H](C)c1ccc(F)cc1F.O=c1[nH]c(=O)c2ccccc2[nH]1.[H][H].[H][H]
InChIInChI=1S/C14H19F2NO.C8H6N2O2.2H2/c1-9(2)4-7-14(18)17-10(3)12-6-5-11(15)8-13(12)16;11-7-5-3-1-2-4-6(5)9-8(12)10-7;;/h5-6,8-10H,4,7H2,1-3H3,(H,17,18);1-4H,(H2,9,10,11,12);2*1H/t10-;;;/m0.../s1
InChIKeyAINIJIRKWPSNDN-KAFJHEIMSA-N
XLogP4.29
TPSA94.82 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-[1-(2,4-difluorophenyl)ethylamino]-3-oxopropyl]-1H-indazole-3-carboxamide
CID 170858789
N-[1-(2,4-difluorophenyl)ethyl]-2-(1H-indol-3-yl)acetamide
CID 51150393
N-[1-(2,4-difluorophenyl)ethyl]-2-(oxan-4-yl)acetamide;6-fluoro-1H-quinazoline-2,4-dione
CID 177352131
N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-(2-oxabicyclo[2.2.2]octan-4-yl)acetamide;6-fluoro-1H-quinazoline-2,4-dione;molecular hydrogen
CID 177351832
6-[1-(2,4-difluorophenyl)ethylamino]-6-oxohexanoic acid
CID 60941112
N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(2-fluorophenyl)acetamide
CID 8782184
N-[1-(2,4-difluorophenyl)ethyl]-2-(2-fluorophenyl)acetamide
CID 51150426
N-[1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)acetamide
CID 177351610
N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-phenoxyacetamide
CID 8782142
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(1S)-1-(2,4-difluorophenyl)ethyl]acetamide
CID 41037855
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(1R)-1-(2,4-difluorophenyl)ethyl]acetamide
CID 41037856
N-[1-(2,4-difluorophenyl)ethyl]-4-(methylamino)butanamide;hydrochloride
CID 119686258

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2,4-difluorophenyl)ethyl]-4-methylpentanamide;molecular hydrogen;1H-quinazoline-2,4-dione?
The IUPAC name of N-[(1S)-1-(2,4-difluorophenyl)ethyl]-4-methylpentanamide;molecular hydrogen;1H-quinazoline-2,4-dione (CID 177351786) is N-[(1S)-1-(2,4-difluorophenyl)ethyl]-4-methylpentanamide;molecular hydrogen;1H-quinazoline-2,4-dione.
What is the SMILES notation for N-[(1S)-1-(2,4-difluorophenyl)ethyl]-4-methylpentanamide;molecular hydrogen;1H-quinazoline-2,4-dione?
The canonical SMILES for N-[(1S)-1-(2,4-difluorophenyl)ethyl]-4-methylpentanamide;molecular hydrogen;1H-quinazoline-2,4-dione is CC(C)CCC(=O)N[C@@H](C)c1ccc(F)cc1F.O=c1[nH]c(=O)c2ccccc2[nH]1.[H][H].[H][H].
What is the InChIKey of N-[(1S)-1-(2,4-difluorophenyl)ethyl]-4-methylpentanamide;molecular hydrogen;1H-quinazoline-2,4-dione?
The InChIKey is AINIJIRKWPSNDN-KAFJHEIMSA-N. The full InChI is InChI=1S/C14H19F2NO.C8H6N2O2.2H2/c1-9(2)4-7-14(18)17-10(3)12-6-5-11(15)8-13(12)16;11-7-5-3-1-2-4-6(5)9-8(12)10-7;;/h5-6,8-10H,4,7H2,1-3H3,(H,17,18);1-4H,(H2,9,10,11,12);2*1H/t10-;;;/m0.../s1.
What are the key properties of N-[(1S)-1-(2,4-difluorophenyl)ethyl]-4-methylpentanamide;molecular hydrogen;1H-quinazoline-2,4-dione?
N-[(1S)-1-(2,4-difluorophenyl)ethyl]-4-methylpentanamide;molecular hydrogen;1H-quinazoline-2,4-dione has a molecular weight of 421.49 g/mol, XLogP of 4.29, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(2,4-difluorophenyl)ethyl]-4-methylpentanamide;molecular hydrogen;1H-quinazoline-2,4-dione is sourced from PubChem (CID 177351786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).