methyl 3-[5-[4,4-bis(4-fluorophenyl)piperidin-1-yl]pentyl]-4-(3,4-difluorophenyl)-2,6-dimethyl-4H-pyrimidine-5-carboxylate;methyl 4-(3,4-difluorophenyl)-2-(methoxymethyl)-6-methyl-3-[5-[4-(2-methylphenyl)-4-(4-methylphenyl)piperidin-1-yl]pentyl]-4H-pyrimidine-5-carboxylate

C75H86F6N6O5 — CID 159914388

IUPACmethyl 3-[5-[4,4-bis(4-fluorophenyl)piperidin-1-yl]pentyl]-4-(3,4-difluorophenyl)-2,6-dimethyl-4H-pyrimidine-5-carboxylate;methyl 4-(3,4-difluorophenyl)-2-(methoxymethyl)-6-methyl-3-[5-[4-(2-methylphenyl)-4-(4-methylphenyl)piperidin-1-yl]pentyl]-4H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)N=C(C)N(CCCCCN2CCC(c3ccc(F)cc3)(c3ccc(F)cc3)CC2)C1c1ccc(F)c(F)c1.COCC1=NC(C)=C(C(=O)OC)C(c2ccc(F)c(F)c2)N1CCCCCN1CCC(c2ccc(C)cc2)(c2ccccc2C)CC1
InChIInChI=1S/C39H47F2N3O3.C36H39F4N3O2/c1-27-13-16-31(17-14-27)39(32-12-8-7-11-28(32)2)19-23-43(24-20-39)21-9-6-10-22-44-35(26-46-4)42-29(3)36(38(45)47-5)37(44)30-15-18-33(40)34(41)25-30;1-24-33(35(44)45-3)34(26-7-16-31(39)32(40)23-26)43(25(2)41-24)20-6-4-5-19-42-21-17-36(18-22-42,27-8-12-29(37)13-9-27)28-10-14-30(38)15-11-28/h7-8,11-18,25,37H,6,9-10,19-24,26H2,1-5H3;7-16,23,34H,4-6,17-22H2,1-3H3
InChIKeyNXPBLQOXOGFDAD-UHFFFAOYSA-N
MW1265.54 g/mol
LogP15.40
Rot. Bonds22

About methyl 3-[5-[4,4-bis(4-fluorophenyl)piperidin-1-yl]pentyl]-4-(3,4-difluorophenyl)-2,6-dimethyl-4H-pyrimidine-5-carboxylate;methyl 4-(3,4-difluorophenyl)-2-(methoxymethyl)-6-methyl-3-[5-[4-(2-methylphenyl)-4-(4-methylphenyl)piperidin-1-yl]pentyl]-4H-pyrimidine-5-carboxylate

methyl 3-[5-[4,4-bis(4-fluorophenyl)piperidin-1-yl]pentyl]-4-(3,4-difluorophenyl)-2,6-dimethyl-4H-pyrimidine-5-carboxylate;methyl 4-(3,4-difluorophenyl)-2-(methoxymethyl)-6-methyl-3-[5-[4-(2-methylphenyl)-4-(4-methylphenyl)piperidin-1-yl]pentyl]-4H-pyrimidine-5-carboxylate (PubChem CID 159914388) has the molecular formula C75H86F6N6O5 and a molecular weight of 1265.54 g/mol. Its IUPAC name is methyl 3-[5-[4,4-bis(4-fluorophenyl)piperidin-1-yl]pentyl]-4-(3,4-difluorophenyl)-2,6-dimethyl-4H-pyrimidine-5-carboxylate;methyl 4-(3,4-difluorophenyl)-2-(methoxymethyl)-6-methyl-3-[5-[4-(2-methylphenyl)-4-(4-methylphenyl)piperidin-1-yl]pentyl]-4H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-[5-[4,4-bis(4-fluorophenyl)piperidin-1-yl]pentyl]-4-(3,4-difluorophenyl)-2,6-dimethyl-4H-pyrimidine-5-carboxylate;methyl 4-(3,4-difluorophenyl)-2-(methoxymethyl)-6-methyl-3-[5-[4-(2-methylphenyl)-4-(4-methylphenyl)piperidin-1-yl]pentyl]-4H-pyrimidine-5-carboxylate
PubChem CID159914388
Molecular FormulaC75H86F6N6O5
Molecular Weight1265.54 g/mol
Exact Mass1264.66
IUPAC Namemethyl 3-[5-[4,4-bis(4-fluorophenyl)piperidin-1-yl]pentyl]-4-(3,4-difluorophenyl)-2,6-dimethyl-4H-pyrimidine-5-carboxylate;methyl 4-(3,4-difluorophenyl)-2-(methoxymethyl)-6-methyl-3-[5-[4-(2-methylphenyl)-4-(4-methylphenyl)piperidin-1-yl]pentyl]-4H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)N=C(C)N(CCCCCN2CCC(c3ccc(F)cc3)(c3ccc(F)cc3)CC2)C1c1ccc(F)c(F)c1.COCC1=NC(C)=C(C(=O)OC)C(c2ccc(F)c(F)c2)N1CCCCCN1CCC(c2ccc(C)cc2)(c2ccccc2C)CC1
InChIInChI=1S/C39H47F2N3O3.C36H39F4N3O2/c1-27-13-16-31(17-14-27)39(32-12-8-7-11-28(32)2)19-23-43(24-20-39)21-9-6-10-22-44-35(26-46-4)42-29(3)36(38(45)47-5)37(44)30-15-18-33(40)34(41)25-30;1-24-33(35(44)45-3)34(26-7-16-31(39)32(40)23-26)43(25(2)41-24)20-6-4-5-19-42-21-17-36(18-22-42,27-8-12-29(37)13-9-27)28-10-14-30(38)15-11-28/h7-8,11-18,25,37H,6,9-10,19-24,26H2,1-5H3;7-16,23,34H,4-6,17-22H2,1-3H3
InChIKeyNXPBLQOXOGFDAD-UHFFFAOYSA-N
XLogP15.40
TPSA99.51 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds22
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001265.54
LogP ≤ 515.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze methyl 3-[5-[4,4-bis(4-fluorophenyl)piperidin-1-yl]pentyl]-4-(3,4-difluorophenyl)-2,6-dimethyl-4H-pyrimidine-5-carboxylate;methyl 4-(3,4-difluorophenyl)-2-(methoxymethyl)-6-methyl-3-[5-[4-(2-methylphenyl)-4-(4-methylphenyl)piperidin-1-yl]pentyl]-4H-pyrimidine-5-carboxylate with MolForge

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Related Compounds

methyl 3-(5-bromopentyl)-4-(3,4-difluorophenyl)-2-(methoxymethyl)-6-methyl-4H-pyrimidine-5-carboxylate
CID 10742569
methyl 3-[(4S)-5-bromo-4-methylpentyl]-4-(3,4-difluorophenyl)-2,6-dimethyl-4H-pyrimidine-5-carboxylate
CID 10503393
methyl 4-(3,4-difluorophenyl)-3-[3-[4-(furan-2-yl)-4-phenylpiperidin-1-yl]propylcarbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate
CID 70119586
methyl 4-(3,4-difluorophenyl)-3-[3-[4-(3,4-difluorophenyl)piperidin-1-yl]propyl-formylamino]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate
CID 54439926
methyl 4-[(3,4-difluorophenyl)methyl]-3-[5-(4,4-diphenylpiperidin-1-yl)pentyl]-2-oxo-1H-imidazole-5-carboxylate
CID 15462009
methyl 4-(3,4-difluorophenyl)-6-(methoxymethyl)-3-[3-[4-(1-methylpyrrol-2-yl)-4-phenylpiperidin-1-yl]propylcarbamoyl]-2-oxo-4,5-dihydropyrimidine-5-carboxylate
CID 57144469
(4R)-4-(3,4-difluorophenyl)-3-(6-spiro[fluorene-9,4'-piperidine]-1'-ylhexyl)-1,3-oxazolidin-2-one
CID 10142578
methyl 3-[3-[4-cyano-4-(2,4-dichlorophenyl)piperidin-1-yl]propylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate
CID 15516919
dimethyl 4-(3,4-difluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 59581798
methyl 5-[3-(4,4-diphenylpiperidin-1-yl)propylcarbamoyl]-4-(4-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
CID 10841190
methyl 4-(4-chlorophenyl)-2-methoxy-3-[3-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)propylcarbamoyl]-6-methyl-4H-pyrimidine-5-carboxylate
CID 11801686
methyl 4-(4-cyanophenyl)-5-[4-(4,4-diphenylpiperidin-1-yl)butanoylamino]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
CID 70146535

Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-[4,4-bis(4-fluorophenyl)piperidin-1-yl]pentyl]-4-(3,4-difluorophenyl)-2,6-dimethyl-4H-pyrimidine-5-carboxylate;methyl 4-(3,4-difluorophenyl)-2-(methoxymethyl)-6-methyl-3-[5-[4-(2-methylphenyl)-4-(4-methylphenyl)piperidin-1-yl]pentyl]-4H-pyrimidine-5-carboxylate?
The IUPAC name of methyl 3-[5-[4,4-bis(4-fluorophenyl)piperidin-1-yl]pentyl]-4-(3,4-difluorophenyl)-2,6-dimethyl-4H-pyrimidine-5-carboxylate;methyl 4-(3,4-difluorophenyl)-2-(methoxymethyl)-6-methyl-3-[5-[4-(2-methylphenyl)-4-(4-methylphenyl)piperidin-1-yl]pentyl]-4H-pyrimidine-5-carboxylate (CID 159914388) is methyl 3-[5-[4,4-bis(4-fluorophenyl)piperidin-1-yl]pentyl]-4-(3,4-difluorophenyl)-2,6-dimethyl-4H-pyrimidine-5-carboxylate;methyl 4-(3,4-difluorophenyl)-2-(methoxymethyl)-6-methyl-3-[5-[4-(2-methylphenyl)-4-(4-methylphenyl)piperidin-1-yl]pentyl]-4H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 3-[5-[4,4-bis(4-fluorophenyl)piperidin-1-yl]pentyl]-4-(3,4-difluorophenyl)-2,6-dimethyl-4H-pyrimidine-5-carboxylate;methyl 4-(3,4-difluorophenyl)-2-(methoxymethyl)-6-methyl-3-[5-[4-(2-methylphenyl)-4-(4-methylphenyl)piperidin-1-yl]pentyl]-4H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl 3-[5-[4,4-bis(4-fluorophenyl)piperidin-1-yl]pentyl]-4-(3,4-difluorophenyl)-2,6-dimethyl-4H-pyrimidine-5-carboxylate;methyl 4-(3,4-difluorophenyl)-2-(methoxymethyl)-6-methyl-3-[5-[4-(2-methylphenyl)-4-(4-methylphenyl)piperidin-1-yl]pentyl]-4H-pyrimidine-5-carboxylate is COC(=O)C1=C(C)N=C(C)N(CCCCCN2CCC(c3ccc(F)cc3)(c3ccc(F)cc3)CC2)C1c1ccc(F)c(F)c1.COCC1=NC(C)=C(C(=O)OC)C(c2ccc(F)c(F)c2)N1CCCCCN1CCC(c2ccc(C)cc2)(c2ccccc2C)CC1.
What is the InChIKey of methyl 3-[5-[4,4-bis(4-fluorophenyl)piperidin-1-yl]pentyl]-4-(3,4-difluorophenyl)-2,6-dimethyl-4H-pyrimidine-5-carboxylate;methyl 4-(3,4-difluorophenyl)-2-(methoxymethyl)-6-methyl-3-[5-[4-(2-methylphenyl)-4-(4-methylphenyl)piperidin-1-yl]pentyl]-4H-pyrimidine-5-carboxylate?
The InChIKey is NXPBLQOXOGFDAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H47F2N3O3.C36H39F4N3O2/c1-27-13-16-31(17-14-27)39(32-12-8-7-11-28(32)2)19-23-43(24-20-39)21-9-6-10-22-44-35(26-46-4)42-29(3)36(38(45)47-5)37(44)30-15-18-33(40)34(41)25-30;1-24-33(35(44)45-3)34(26-7-16-31(39)32(40)23-26)43(25(2)41-24)20-6-4-5-19-42-21-17-36(18-22-42,27-8-12-29(37)13-9-27)28-10-14-30(38)15-11-28/h7-8,11-18,25,37H,6,9-10,19-24,26H2,1-5H3;7-16,23,34H,4-6,17-22H2,1-3H3.
What are the key properties of methyl 3-[5-[4,4-bis(4-fluorophenyl)piperidin-1-yl]pentyl]-4-(3,4-difluorophenyl)-2,6-dimethyl-4H-pyrimidine-5-carboxylate;methyl 4-(3,4-difluorophenyl)-2-(methoxymethyl)-6-methyl-3-[5-[4-(2-methylphenyl)-4-(4-methylphenyl)piperidin-1-yl]pentyl]-4H-pyrimidine-5-carboxylate?
methyl 3-[5-[4,4-bis(4-fluorophenyl)piperidin-1-yl]pentyl]-4-(3,4-difluorophenyl)-2,6-dimethyl-4H-pyrimidine-5-carboxylate;methyl 4-(3,4-difluorophenyl)-2-(methoxymethyl)-6-methyl-3-[5-[4-(2-methylphenyl)-4-(4-methylphenyl)piperidin-1-yl]pentyl]-4H-pyrimidine-5-carboxylate has a molecular weight of 1265.54 g/mol, XLogP of 15.40, 22 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-[4,4-bis(4-fluorophenyl)piperidin-1-yl]pentyl]-4-(3,4-difluorophenyl)-2,6-dimethyl-4H-pyrimidine-5-carboxylate;methyl 4-(3,4-difluorophenyl)-2-(methoxymethyl)-6-methyl-3-[5-[4-(2-methylphenyl)-4-(4-methylphenyl)piperidin-1-yl]pentyl]-4H-pyrimidine-5-carboxylate is sourced from PubChem (CID 159914388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).