ethane;2-[ethyl(methoxymethyl)amino]-1-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethanone;N-[3-[C-[4-methoxy-3-(trifluoromethyl)phenyl]-N-methylcarbonimidoyl]-4-methylphenyl]formamide

C40H50F3N7O4 — CID 143488816

IUPACethane;2-[ethyl(methoxymethyl)amino]-1-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethanone;N-[3-[C-[4-methoxy-3-(trifluoromethyl)phenyl]-N-methylcarbonimidoyl]-4-methylphenyl]formamide
SMILESC/N=C(/c1ccc(OC)c(C(F)(F)F)c1)c1cc(NC=O)ccc1C.CC.CCN(COC)CC(=O)N1CCN(c2ccc(-c3ncccn3)cc2)CC1
InChIInChI=1S/C20H27N5O2.C18H17F3N2O2.C2H6/c1-3-23(16-27-2)15-19(26)25-13-11-24(12-14-25)18-7-5-17(6-8-18)20-21-9-4-10-22-20;1-11-4-6-13(23-10-24)9-14(11)17(22-2)12-5-7-16(25-3)15(8-12)18(19,20)21;1-2/h4-10H,3,11-16H2,1-2H3;4-10H,1-3H3,(H,23,24);1-2H3/b;22-17-;
InChIKeyYUXFIHOMYADKHI-IIHSJSTHSA-N
MW749.88 g/mol
LogP6.80
Rot. Bonds12

About ethane;2-[ethyl(methoxymethyl)amino]-1-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethanone;N-[3-[C-[4-methoxy-3-(trifluoromethyl)phenyl]-N-methylcarbonimidoyl]-4-methylphenyl]formamide

ethane;2-[ethyl(methoxymethyl)amino]-1-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethanone;N-[3-[C-[4-methoxy-3-(trifluoromethyl)phenyl]-N-methylcarbonimidoyl]-4-methylphenyl]formamide (PubChem CID 143488816) has the molecular formula C40H50F3N7O4 and a molecular weight of 749.88 g/mol. Its IUPAC name is ethane;2-[ethyl(methoxymethyl)amino]-1-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethanone;N-[3-[C-[4-methoxy-3-(trifluoromethyl)phenyl]-N-methylcarbonimidoyl]-4-methylphenyl]formamide.

Molecular Properties

Compound Nameethane;2-[ethyl(methoxymethyl)amino]-1-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethanone;N-[3-[C-[4-methoxy-3-(trifluoromethyl)phenyl]-N-methylcarbonimidoyl]-4-methylphenyl]formamide
PubChem CID143488816
Molecular FormulaC40H50F3N7O4
Molecular Weight749.88 g/mol
Exact Mass749.39
IUPAC Nameethane;2-[ethyl(methoxymethyl)amino]-1-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethanone;N-[3-[C-[4-methoxy-3-(trifluoromethyl)phenyl]-N-methylcarbonimidoyl]-4-methylphenyl]formamide
SMILESC/N=C(/c1ccc(OC)c(C(F)(F)F)c1)c1cc(NC=O)ccc1C.CC.CCN(COC)CC(=O)N1CCN(c2ccc(-c3ncccn3)cc2)CC1
InChIInChI=1S/C20H27N5O2.C18H17F3N2O2.C2H6/c1-3-23(16-27-2)15-19(26)25-13-11-24(12-14-25)18-7-5-17(6-8-18)20-21-9-4-10-22-20;1-11-4-6-13(23-10-24)9-14(11)17(22-2)12-5-7-16(25-3)15(8-12)18(19,20)21;1-2/h4-10H,3,11-16H2,1-2H3;4-10H,1-3H3,(H,23,24);1-2H3/b;22-17-;
InChIKeyYUXFIHOMYADKHI-IIHSJSTHSA-N
XLogP6.80
TPSA112.49 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.88
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;2-[ethyl(methoxymethyl)amino]-1-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethanone;N-[3-[C-[4-methoxy-3-(trifluoromethyl)phenyl]-N-methylcarbonimidoyl]-4-methylphenyl]formamide?
The IUPAC name of ethane;2-[ethyl(methoxymethyl)amino]-1-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethanone;N-[3-[C-[4-methoxy-3-(trifluoromethyl)phenyl]-N-methylcarbonimidoyl]-4-methylphenyl]formamide (CID 143488816) is ethane;2-[ethyl(methoxymethyl)amino]-1-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethanone;N-[3-[C-[4-methoxy-3-(trifluoromethyl)phenyl]-N-methylcarbonimidoyl]-4-methylphenyl]formamide.
What is the SMILES notation for ethane;2-[ethyl(methoxymethyl)amino]-1-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethanone;N-[3-[C-[4-methoxy-3-(trifluoromethyl)phenyl]-N-methylcarbonimidoyl]-4-methylphenyl]formamide?
The canonical SMILES for ethane;2-[ethyl(methoxymethyl)amino]-1-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethanone;N-[3-[C-[4-methoxy-3-(trifluoromethyl)phenyl]-N-methylcarbonimidoyl]-4-methylphenyl]formamide is C/N=C(/c1ccc(OC)c(C(F)(F)F)c1)c1cc(NC=O)ccc1C.CC.CCN(COC)CC(=O)N1CCN(c2ccc(-c3ncccn3)cc2)CC1.
What is the InChIKey of ethane;2-[ethyl(methoxymethyl)amino]-1-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethanone;N-[3-[C-[4-methoxy-3-(trifluoromethyl)phenyl]-N-methylcarbonimidoyl]-4-methylphenyl]formamide?
The InChIKey is YUXFIHOMYADKHI-IIHSJSTHSA-N. The full InChI is InChI=1S/C20H27N5O2.C18H17F3N2O2.C2H6/c1-3-23(16-27-2)15-19(26)25-13-11-24(12-14-25)18-7-5-17(6-8-18)20-21-9-4-10-22-20;1-11-4-6-13(23-10-24)9-14(11)17(22-2)12-5-7-16(25-3)15(8-12)18(19,20)21;1-2/h4-10H,3,11-16H2,1-2H3;4-10H,1-3H3,(H,23,24);1-2H3/b;22-17-;.
What are the key properties of ethane;2-[ethyl(methoxymethyl)amino]-1-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethanone;N-[3-[C-[4-methoxy-3-(trifluoromethyl)phenyl]-N-methylcarbonimidoyl]-4-methylphenyl]formamide?
ethane;2-[ethyl(methoxymethyl)amino]-1-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethanone;N-[3-[C-[4-methoxy-3-(trifluoromethyl)phenyl]-N-methylcarbonimidoyl]-4-methylphenyl]formamide has a molecular weight of 749.88 g/mol, XLogP of 6.80, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[ethyl(methoxymethyl)amino]-1-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethanone;N-[3-[C-[4-methoxy-3-(trifluoromethyl)phenyl]-N-methylcarbonimidoyl]-4-methylphenyl]formamide is sourced from PubChem (CID 143488816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).