methane;methyl 3-[4-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)piperidine-1-carbonyl]-6-(methoxymethyl)-2-oxo-4-(3,4,5-trifluorophenyl)-1,4-dihydropyrimidine-5-carboxylate

C34H41F3N4O7 — CID 161260437

IUPACmethane;methyl 3-[4-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)piperidine-1-carbonyl]-6-(methoxymethyl)-2-oxo-4-(3,4,5-trifluorophenyl)-1,4-dihydropyrimidine-5-carboxylate
SMILESC.COCC1=C(C(=O)OC)C(c2cc(F)c(F)c(F)c2)N(C(=O)N2CCC(N3CCC(C(=O)OC)(c4ccccc4)CC3)CC2)C(=O)N1
InChIInChI=1S/C33H37F3N4O7.CH4/c1-45-19-25-26(29(41)46-2)28(20-17-23(34)27(36)24(35)18-20)40(31(43)37-25)32(44)39-13-9-22(10-14-39)38-15-11-33(12-16-38,30(42)47-3)21-7-5-4-6-8-21;/h4-8,17-18,22,28H,9-16,19H2,1-3H3,(H,37,43);1H4
InChIKeyVCMBKDHJOVLXTO-UHFFFAOYSA-N
MW674.72 g/mol
LogP4.67
Rot. Bonds7

About methane;methyl 3-[4-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)piperidine-1-carbonyl]-6-(methoxymethyl)-2-oxo-4-(3,4,5-trifluorophenyl)-1,4-dihydropyrimidine-5-carboxylate

methane;methyl 3-[4-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)piperidine-1-carbonyl]-6-(methoxymethyl)-2-oxo-4-(3,4,5-trifluorophenyl)-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 161260437) has the molecular formula C34H41F3N4O7 and a molecular weight of 674.72 g/mol. Its IUPAC name is methane;methyl 3-[4-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)piperidine-1-carbonyl]-6-(methoxymethyl)-2-oxo-4-(3,4,5-trifluorophenyl)-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethane;methyl 3-[4-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)piperidine-1-carbonyl]-6-(methoxymethyl)-2-oxo-4-(3,4,5-trifluorophenyl)-1,4-dihydropyrimidine-5-carboxylate
PubChem CID161260437
Molecular FormulaC34H41F3N4O7
Molecular Weight674.72 g/mol
Exact Mass674.29
IUPAC Namemethane;methyl 3-[4-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)piperidine-1-carbonyl]-6-(methoxymethyl)-2-oxo-4-(3,4,5-trifluorophenyl)-1,4-dihydropyrimidine-5-carboxylate
SMILESC.COCC1=C(C(=O)OC)C(c2cc(F)c(F)c(F)c2)N(C(=O)N2CCC(N3CCC(C(=O)OC)(c4ccccc4)CC3)CC2)C(=O)N1
InChIInChI=1S/C33H37F3N4O7.CH4/c1-45-19-25-26(29(41)46-2)28(20-17-23(34)27(36)24(35)18-20)40(31(43)37-25)32(44)39-13-9-22(10-14-39)38-15-11-33(12-16-38,30(42)47-3)21-7-5-4-6-8-21;/h4-8,17-18,22,28H,9-16,19H2,1-3H3,(H,37,43);1H4
InChIKeyVCMBKDHJOVLXTO-UHFFFAOYSA-N
XLogP4.67
TPSA117.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500674.72
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze methane;methyl 3-[4-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)piperidine-1-carbonyl]-6-(methoxymethyl)-2-oxo-4-(3,4,5-trifluorophenyl)-1,4-dihydropyrimidine-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methane;methyl 3-[4-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)piperidine-1-carbonyl]-6-(methoxymethyl)-2-oxo-4-(3,4,5-trifluorophenyl)-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of methane;methyl 3-[4-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)piperidine-1-carbonyl]-6-(methoxymethyl)-2-oxo-4-(3,4,5-trifluorophenyl)-1,4-dihydropyrimidine-5-carboxylate (CID 161260437) is methane;methyl 3-[4-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)piperidine-1-carbonyl]-6-(methoxymethyl)-2-oxo-4-(3,4,5-trifluorophenyl)-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methane;methyl 3-[4-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)piperidine-1-carbonyl]-6-(methoxymethyl)-2-oxo-4-(3,4,5-trifluorophenyl)-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methane;methyl 3-[4-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)piperidine-1-carbonyl]-6-(methoxymethyl)-2-oxo-4-(3,4,5-trifluorophenyl)-1,4-dihydropyrimidine-5-carboxylate is C.COCC1=C(C(=O)OC)C(c2cc(F)c(F)c(F)c2)N(C(=O)N2CCC(N3CCC(C(=O)OC)(c4ccccc4)CC3)CC2)C(=O)N1.
What is the InChIKey of methane;methyl 3-[4-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)piperidine-1-carbonyl]-6-(methoxymethyl)-2-oxo-4-(3,4,5-trifluorophenyl)-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is VCMBKDHJOVLXTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37F3N4O7.CH4/c1-45-19-25-26(29(41)46-2)28(20-17-23(34)27(36)24(35)18-20)40(31(43)37-25)32(44)39-13-9-22(10-14-39)38-15-11-33(12-16-38,30(42)47-3)21-7-5-4-6-8-21;/h4-8,17-18,22,28H,9-16,19H2,1-3H3,(H,37,43);1H4.
What are the key properties of methane;methyl 3-[4-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)piperidine-1-carbonyl]-6-(methoxymethyl)-2-oxo-4-(3,4,5-trifluorophenyl)-1,4-dihydropyrimidine-5-carboxylate?
methane;methyl 3-[4-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)piperidine-1-carbonyl]-6-(methoxymethyl)-2-oxo-4-(3,4,5-trifluorophenyl)-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 674.72 g/mol, XLogP of 4.67, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methane;methyl 3-[4-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)piperidine-1-carbonyl]-6-(methoxymethyl)-2-oxo-4-(3,4,5-trifluorophenyl)-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 161260437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).