methyl 4-(3,4-difluorophenyl)-3-[2-[2-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)ethylamino]-2-oxoethyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate

C30H34F2N4O6 — CID 10745870

IUPACmethyl 4-(3,4-difluorophenyl)-3-[2-[2-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)ethylamino]-2-oxoethyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)NC(=O)N(CC(=O)NCCN2CCC(C(=O)OC)(c3ccccc3)CC2)C1c1ccc(F)c(F)c1
InChIInChI=1S/C30H34F2N4O6/c1-19-25(27(38)41-2)26(20-9-10-22(31)23(32)17-20)36(29(40)34-19)18-24(37)33-13-16-35-14-11-30(12-15-35,28(39)42-3)21-7-5-4-6-8-21/h4-10,17,26H,11-16,18H2,1-3H3,(H,33,37)(H,34,40)
InChIKeyOYHBIUUZIRTADX-UHFFFAOYSA-N
MW584.62 g/mol
LogP2.80
Rot. Bonds9

About methyl 4-(3,4-difluorophenyl)-3-[2-[2-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)ethylamino]-2-oxoethyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate

methyl 4-(3,4-difluorophenyl)-3-[2-[2-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)ethylamino]-2-oxoethyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 10745870) has the molecular formula C30H34F2N4O6 and a molecular weight of 584.62 g/mol. Its IUPAC name is methyl 4-(3,4-difluorophenyl)-3-[2-[2-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)ethylamino]-2-oxoethyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3,4-difluorophenyl)-3-[2-[2-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)ethylamino]-2-oxoethyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate
PubChem CID10745870
Molecular FormulaC30H34F2N4O6
Molecular Weight584.62 g/mol
Exact Mass584.24
IUPAC Namemethyl 4-(3,4-difluorophenyl)-3-[2-[2-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)ethylamino]-2-oxoethyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)NC(=O)N(CC(=O)NCCN2CCC(C(=O)OC)(c3ccccc3)CC2)C1c1ccc(F)c(F)c1
InChIInChI=1S/C30H34F2N4O6/c1-19-25(27(38)41-2)26(20-9-10-22(31)23(32)17-20)36(29(40)34-19)18-24(37)33-13-16-35-14-11-30(12-15-35,28(39)42-3)21-7-5-4-6-8-21/h4-10,17,26H,11-16,18H2,1-3H3,(H,33,37)(H,34,40)
InChIKeyOYHBIUUZIRTADX-UHFFFAOYSA-N
XLogP2.80
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.62
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 4-(3,4-difluorophenyl)-3-[2-[2-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)ethylamino]-2-oxoethyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(3,4-difluorophenyl)-3-[2-[2-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)ethylamino]-2-oxoethyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl 4-(3,4-difluorophenyl)-3-[2-[2-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)ethylamino]-2-oxoethyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate (CID 10745870) is methyl 4-(3,4-difluorophenyl)-3-[2-[2-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)ethylamino]-2-oxoethyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-(3,4-difluorophenyl)-3-[2-[2-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)ethylamino]-2-oxoethyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-(3,4-difluorophenyl)-3-[2-[2-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)ethylamino]-2-oxoethyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(C)NC(=O)N(CC(=O)NCCN2CCC(C(=O)OC)(c3ccccc3)CC2)C1c1ccc(F)c(F)c1.
What is the InChIKey of methyl 4-(3,4-difluorophenyl)-3-[2-[2-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)ethylamino]-2-oxoethyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is OYHBIUUZIRTADX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F2N4O6/c1-19-25(27(38)41-2)26(20-9-10-22(31)23(32)17-20)36(29(40)34-19)18-24(37)33-13-16-35-14-11-30(12-15-35,28(39)42-3)21-7-5-4-6-8-21/h4-10,17,26H,11-16,18H2,1-3H3,(H,33,37)(H,34,40).
What are the key properties of methyl 4-(3,4-difluorophenyl)-3-[2-[2-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)ethylamino]-2-oxoethyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate?
methyl 4-(3,4-difluorophenyl)-3-[2-[2-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)ethylamino]-2-oxoethyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 584.62 g/mol, XLogP of 2.80, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3,4-difluorophenyl)-3-[2-[2-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)ethylamino]-2-oxoethyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 10745870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).