ethane;molecular hydrogen;4-[(6-oxopyrimidin-1-yl)methyl]-N-propan-2-ylbenzamide;4-[(6-oxopyrimidin-1-yl)methyl]-N-(2,2,2-trifluoroethyl)benzamide

C31H39F3N6O4 — CID 166530447

IUPACethane;molecular hydrogen;4-[(6-oxopyrimidin-1-yl)methyl]-N-propan-2-ylbenzamide;4-[(6-oxopyrimidin-1-yl)methyl]-N-(2,2,2-trifluoroethyl)benzamide
SMILESCC.CC(C)NC(=O)c1ccc(Cn2cnccc2=O)cc1.O=C(NCC(F)(F)F)c1ccc(Cn2cnccc2=O)cc1.[H][H].[H][H]
InChIInChI=1S/C15H17N3O2.C14H12F3N3O2.C2H6.2H2/c1-11(2)17-15(20)13-5-3-12(4-6-13)9-18-10-16-8-7-14(18)19;15-14(16,17)8-19-13(22)11-3-1-10(2-4-11)7-20-9-18-6-5-12(20)21;1-2;;/h3-8,10-11H,9H2,1-2H3,(H,17,20);1-6,9H,7-8H2,(H,19,22);1-2H3;2*1H
InChIKeyXLLVBHIUSHCBTG-UHFFFAOYSA-N
MW616.69 g/mol
LogP4.53
Rot. Bonds8

About ethane;molecular hydrogen;4-[(6-oxopyrimidin-1-yl)methyl]-N-propan-2-ylbenzamide;4-[(6-oxopyrimidin-1-yl)methyl]-N-(2,2,2-trifluoroethyl)benzamide

ethane;molecular hydrogen;4-[(6-oxopyrimidin-1-yl)methyl]-N-propan-2-ylbenzamide;4-[(6-oxopyrimidin-1-yl)methyl]-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 166530447) has the molecular formula C31H39F3N6O4 and a molecular weight of 616.69 g/mol. Its IUPAC name is ethane;molecular hydrogen;4-[(6-oxopyrimidin-1-yl)methyl]-N-propan-2-ylbenzamide;4-[(6-oxopyrimidin-1-yl)methyl]-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

Compound Nameethane;molecular hydrogen;4-[(6-oxopyrimidin-1-yl)methyl]-N-propan-2-ylbenzamide;4-[(6-oxopyrimidin-1-yl)methyl]-N-(2,2,2-trifluoroethyl)benzamide
PubChem CID166530447
Molecular FormulaC31H39F3N6O4
Molecular Weight616.69 g/mol
Exact Mass616.30
IUPAC Nameethane;molecular hydrogen;4-[(6-oxopyrimidin-1-yl)methyl]-N-propan-2-ylbenzamide;4-[(6-oxopyrimidin-1-yl)methyl]-N-(2,2,2-trifluoroethyl)benzamide
SMILESCC.CC(C)NC(=O)c1ccc(Cn2cnccc2=O)cc1.O=C(NCC(F)(F)F)c1ccc(Cn2cnccc2=O)cc1.[H][H].[H][H]
InChIInChI=1S/C15H17N3O2.C14H12F3N3O2.C2H6.2H2/c1-11(2)17-15(20)13-5-3-12(4-6-13)9-18-10-16-8-7-14(18)19;15-14(16,17)8-19-13(22)11-3-1-10(2-4-11)7-20-9-18-6-5-12(20)21;1-2;;/h3-8,10-11H,9H2,1-2H3,(H,17,20);1-6,9H,7-8H2,(H,19,22);1-2H3;2*1H
InChIKeyXLLVBHIUSHCBTG-UHFFFAOYSA-N
XLogP4.53
TPSA127.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.69
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethane;molecular hydrogen;4-[(6-oxopyrimidin-1-yl)methyl]-N-propan-2-ylbenzamide;4-[(6-oxopyrimidin-1-yl)methyl]-N-(2,2,2-trifluoroethyl)benzamide with MolForge

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Related Compounds

4-(imidazol-1-ylmethyl)-N-propan-2-ylbenzamide
CID 43918416
N-iodo-N-methyl-4-[(6-oxopyrimidin-1-yl)methyl]benzamide
CID 163992406
4-(1,2,4-triazol-1-ylmethyl)-N-(2,2,2-trifluoroethyl)benzamide
CID 18145582
4-[(2-methylimidazol-1-yl)methyl]-N-propan-2-ylbenzamide
CID 43918417
ethane;4-methyl-N-(2,2,2-trifluoroethyl)benzamide
CID 145192130
4-[[[(2S)-1-amino-1-oxopropan-2-yl]-methylamino]methyl]-N-(2,2,2-trifluoroethyl)benzamide
CID 34635942
3-[[4-(dimethylaminosulfanyl)phenyl]methyl]pyrimidin-4-one
CID 166530382
3-[2-(2,2,2-trifluoroethylamino)ethyl]pyrimidin-4-one
CID 63795974
N-propan-2-yl-4-pyridin-4-ylbenzamide
CID 18337148
4-[1-methyl-5-(4-pyridin-4-ylanilino)-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide
CID 177157166
4-[(5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)methyl]-N-propan-2-ylbenzamide
CID 20919982
N-[(2R)-butan-2-yl]-4-(imidazol-1-ylmethyl)benzamide
CID 93490070

Frequently Asked Questions

What is the IUPAC name of ethane;molecular hydrogen;4-[(6-oxopyrimidin-1-yl)methyl]-N-propan-2-ylbenzamide;4-[(6-oxopyrimidin-1-yl)methyl]-N-(2,2,2-trifluoroethyl)benzamide?
The IUPAC name of ethane;molecular hydrogen;4-[(6-oxopyrimidin-1-yl)methyl]-N-propan-2-ylbenzamide;4-[(6-oxopyrimidin-1-yl)methyl]-N-(2,2,2-trifluoroethyl)benzamide (CID 166530447) is ethane;molecular hydrogen;4-[(6-oxopyrimidin-1-yl)methyl]-N-propan-2-ylbenzamide;4-[(6-oxopyrimidin-1-yl)methyl]-N-(2,2,2-trifluoroethyl)benzamide.
What is the SMILES notation for ethane;molecular hydrogen;4-[(6-oxopyrimidin-1-yl)methyl]-N-propan-2-ylbenzamide;4-[(6-oxopyrimidin-1-yl)methyl]-N-(2,2,2-trifluoroethyl)benzamide?
The canonical SMILES for ethane;molecular hydrogen;4-[(6-oxopyrimidin-1-yl)methyl]-N-propan-2-ylbenzamide;4-[(6-oxopyrimidin-1-yl)methyl]-N-(2,2,2-trifluoroethyl)benzamide is CC.CC(C)NC(=O)c1ccc(Cn2cnccc2=O)cc1.O=C(NCC(F)(F)F)c1ccc(Cn2cnccc2=O)cc1.[H][H].[H][H].
What is the InChIKey of ethane;molecular hydrogen;4-[(6-oxopyrimidin-1-yl)methyl]-N-propan-2-ylbenzamide;4-[(6-oxopyrimidin-1-yl)methyl]-N-(2,2,2-trifluoroethyl)benzamide?
The InChIKey is XLLVBHIUSHCBTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2.C14H12F3N3O2.C2H6.2H2/c1-11(2)17-15(20)13-5-3-12(4-6-13)9-18-10-16-8-7-14(18)19;15-14(16,17)8-19-13(22)11-3-1-10(2-4-11)7-20-9-18-6-5-12(20)21;1-2;;/h3-8,10-11H,9H2,1-2H3,(H,17,20);1-6,9H,7-8H2,(H,19,22);1-2H3;2*1H.
What are the key properties of ethane;molecular hydrogen;4-[(6-oxopyrimidin-1-yl)methyl]-N-propan-2-ylbenzamide;4-[(6-oxopyrimidin-1-yl)methyl]-N-(2,2,2-trifluoroethyl)benzamide?
ethane;molecular hydrogen;4-[(6-oxopyrimidin-1-yl)methyl]-N-propan-2-ylbenzamide;4-[(6-oxopyrimidin-1-yl)methyl]-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 616.69 g/mol, XLogP of 4.53, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;molecular hydrogen;4-[(6-oxopyrimidin-1-yl)methyl]-N-propan-2-ylbenzamide;4-[(6-oxopyrimidin-1-yl)methyl]-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 166530447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).