methyl 3-[3-(4-acetyloxy-4-phenylpiperidin-1-yl)propylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate

C31H36F2N4O7 — CID 10189178

IUPACmethyl 3-[3-(4-acetyloxy-4-phenylpiperidin-1-yl)propylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate
SMILESCOCC1=C(C(=O)OC)C(c2ccc(F)c(F)c2)N(C(=O)NCCCN2CCC(OC(C)=O)(c3ccccc3)CC2)C(=O)N1
InChIInChI=1S/C31H36F2N4O7/c1-20(38)44-31(22-8-5-4-6-9-22)12-16-36(17-13-31)15-7-14-34-29(40)37-27(21-10-11-23(32)24(33)18-21)26(28(39)43-3)25(19-42-2)35-30(37)41/h4-6,8-11,18,27H,7,12-17,19H2,1-3H3,(H,34,40)(H,35,41)
InChIKeyKIAFTNSXDDCBBH-UHFFFAOYSA-N
MW614.65 g/mol
LogP3.76
Rot. Bonds10

About methyl 3-[3-(4-acetyloxy-4-phenylpiperidin-1-yl)propylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate

methyl 3-[3-(4-acetyloxy-4-phenylpiperidin-1-yl)propylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 10189178) has the molecular formula C31H36F2N4O7 and a molecular weight of 614.65 g/mol. Its IUPAC name is methyl 3-[3-(4-acetyloxy-4-phenylpiperidin-1-yl)propylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-[3-(4-acetyloxy-4-phenylpiperidin-1-yl)propylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate
PubChem CID10189178
Molecular FormulaC31H36F2N4O7
Molecular Weight614.65 g/mol
Exact Mass614.26
IUPAC Namemethyl 3-[3-(4-acetyloxy-4-phenylpiperidin-1-yl)propylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate
SMILESCOCC1=C(C(=O)OC)C(c2ccc(F)c(F)c2)N(C(=O)NCCCN2CCC(OC(C)=O)(c3ccccc3)CC2)C(=O)N1
InChIInChI=1S/C31H36F2N4O7/c1-20(38)44-31(22-8-5-4-6-9-22)12-16-36(17-13-31)15-7-14-34-29(40)37-27(21-10-11-23(32)24(33)18-21)26(28(39)43-3)25(19-42-2)35-30(37)41/h4-6,8-11,18,27H,7,12-17,19H2,1-3H3,(H,34,40)(H,35,41)
InChIKeyKIAFTNSXDDCBBH-UHFFFAOYSA-N
XLogP3.76
TPSA126.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.65
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 3-[3-(4-acetyloxy-4-phenylpiperidin-1-yl)propylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(4-acetyloxy-4-phenylpiperidin-1-yl)propylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl 3-[3-(4-acetyloxy-4-phenylpiperidin-1-yl)propylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate (CID 10189178) is methyl 3-[3-(4-acetyloxy-4-phenylpiperidin-1-yl)propylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl 3-[3-(4-acetyloxy-4-phenylpiperidin-1-yl)propylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl 3-[3-(4-acetyloxy-4-phenylpiperidin-1-yl)propylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate is COCC1=C(C(=O)OC)C(c2ccc(F)c(F)c2)N(C(=O)NCCCN2CCC(OC(C)=O)(c3ccccc3)CC2)C(=O)N1.
What is the InChIKey of methyl 3-[3-(4-acetyloxy-4-phenylpiperidin-1-yl)propylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is KIAFTNSXDDCBBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F2N4O7/c1-20(38)44-31(22-8-5-4-6-9-22)12-16-36(17-13-31)15-7-14-34-29(40)37-27(21-10-11-23(32)24(33)18-21)26(28(39)43-3)25(19-42-2)35-30(37)41/h4-6,8-11,18,27H,7,12-17,19H2,1-3H3,(H,34,40)(H,35,41).
What are the key properties of methyl 3-[3-(4-acetyloxy-4-phenylpiperidin-1-yl)propylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate?
methyl 3-[3-(4-acetyloxy-4-phenylpiperidin-1-yl)propylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 614.65 g/mol, XLogP of 3.76, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(4-acetyloxy-4-phenylpiperidin-1-yl)propylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 10189178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).