bis(1-[2-[(1-acetyl-4-phenylpiperidin-4-yl)methyl]pyrimidin-5-yl]-2-hydroxyethanone);1-[2-[(1-benzoyl-4-phenylpiperidin-4-yl)methyl]pyrimidin-5-yl]-2-hydroxyethanone;formaldehyde;4-[[5-(2-hydroxyacetyl)pyrimidin-2-yl]methyl]-N,4-diphenylpiperidine-1-carboxamide

C92H101N13O14 — CID 158875024

IUPACbis(1-[2-[(1-acetyl-4-phenylpiperidin-4-yl)methyl]pyrimidin-5-yl]-2-hydroxyethanone);1-[2-[(1-benzoyl-4-phenylpiperidin-4-yl)methyl]pyrimidin-5-yl]-2-hydroxyethanone;formaldehyde;4-[[5-(2-hydroxyacetyl)pyrimidin-2-yl]methyl]-N,4-diphenylpiperidine-1-carboxamide
SMILESC=O.C=O.CC(=O)N1CCC(Cc2ncc(C(=O)CO)cn2)(c2ccccc2)CC1.CC(=O)N1CCC(Cc2ncc(C(=O)CO)cn2)(c2ccccc2)CC1.O=C(CO)c1cnc(CC2(c3ccccc3)CCN(C(=O)Nc3ccccc3)CC2)nc1.O=C(CO)c1cnc(CC2(c3ccccc3)CCN(C(=O)c3ccccc3)CC2)nc1
InChIInChI=1S/C25H26N4O3.C25H25N3O3.2C20H23N3O3.2CH2O/c30-18-22(31)19-16-26-23(27-17-19)15-25(20-7-3-1-4-8-20)11-13-29(14-12-25)24(32)28-21-9-5-2-6-10-21;29-18-22(30)20-16-26-23(27-17-20)15-25(21-9-5-2-6-10-21)11-13-28(14-12-25)24(31)19-7-3-1-4-8-19;2*1-15(25)23-9-7-20(8-10-23,17-5-3-2-4-6-17)11-19-21-12-16(13-22-19)18(26)14-24;2*1-2/h1-10,16-17,30H,11-15,18H2,(H,28,32);1-10,16-17,29H,11-15,18H2;2*2-6,12-13,24H,7-11,14H2,1H3;2*1H2
InChIKeyJCICLCXPOGHULO-UHFFFAOYSA-N
MW1612.90 g/mol
LogP9.71
Rot. Bonds22

About bis(1-[2-[(1-acetyl-4-phenylpiperidin-4-yl)methyl]pyrimidin-5-yl]-2-hydroxyethanone);1-[2-[(1-benzoyl-4-phenylpiperidin-4-yl)methyl]pyrimidin-5-yl]-2-hydroxyethanone;formaldehyde;4-[[5-(2-hydroxyacetyl)pyrimidin-2-yl]methyl]-N,4-diphenylpiperidine-1-carboxamide

bis(1-[2-[(1-acetyl-4-phenylpiperidin-4-yl)methyl]pyrimidin-5-yl]-2-hydroxyethanone);1-[2-[(1-benzoyl-4-phenylpiperidin-4-yl)methyl]pyrimidin-5-yl]-2-hydroxyethanone;formaldehyde;4-[[5-(2-hydroxyacetyl)pyrimidin-2-yl]methyl]-N,4-diphenylpiperidine-1-carboxamide (PubChem CID 158875024) has the molecular formula C92H101N13O14 and a molecular weight of 1612.90 g/mol. Its IUPAC name is bis(1-[2-[(1-acetyl-4-phenylpiperidin-4-yl)methyl]pyrimidin-5-yl]-2-hydroxyethanone);1-[2-[(1-benzoyl-4-phenylpiperidin-4-yl)methyl]pyrimidin-5-yl]-2-hydroxyethanone;formaldehyde;4-[[5-(2-hydroxyacetyl)pyrimidin-2-yl]methyl]-N,4-diphenylpiperidine-1-carboxamide.

Molecular Properties

Compound Namebis(1-[2-[(1-acetyl-4-phenylpiperidin-4-yl)methyl]pyrimidin-5-yl]-2-hydroxyethanone);1-[2-[(1-benzoyl-4-phenylpiperidin-4-yl)methyl]pyrimidin-5-yl]-2-hydroxyethanone;formaldehyde;4-[[5-(2-hydroxyacetyl)pyrimidin-2-yl]methyl]-N,4-diphenylpiperidine-1-carboxamide
PubChem CID158875024
Molecular FormulaC92H101N13O14
Molecular Weight1612.90 g/mol
Exact Mass1611.76
IUPAC Namebis(1-[2-[(1-acetyl-4-phenylpiperidin-4-yl)methyl]pyrimidin-5-yl]-2-hydroxyethanone);1-[2-[(1-benzoyl-4-phenylpiperidin-4-yl)methyl]pyrimidin-5-yl]-2-hydroxyethanone;formaldehyde;4-[[5-(2-hydroxyacetyl)pyrimidin-2-yl]methyl]-N,4-diphenylpiperidine-1-carboxamide
SMILESC=O.C=O.CC(=O)N1CCC(Cc2ncc(C(=O)CO)cn2)(c2ccccc2)CC1.CC(=O)N1CCC(Cc2ncc(C(=O)CO)cn2)(c2ccccc2)CC1.O=C(CO)c1cnc(CC2(c3ccccc3)CCN(C(=O)Nc3ccccc3)CC2)nc1.O=C(CO)c1cnc(CC2(c3ccccc3)CCN(C(=O)c3ccccc3)CC2)nc1
InChIInChI=1S/C25H26N4O3.C25H25N3O3.2C20H23N3O3.2CH2O/c30-18-22(31)19-16-26-23(27-17-19)15-25(20-7-3-1-4-8-20)11-13-29(14-12-25)24(32)28-21-9-5-2-6-10-21;29-18-22(30)20-16-26-23(27-17-20)15-25(21-9-5-2-6-10-21)11-13-28(14-12-25)24(31)19-7-3-1-4-8-19;2*1-15(25)23-9-7-20(8-10-23,17-5-3-2-4-6-17)11-19-21-12-16(13-22-19)18(26)14-24;2*1-2/h1-10,16-17,30H,11-15,18H2,(H,28,32);1-10,16-17,29H,11-15,18H2;2*2-6,12-13,24H,7-11,14H2,1H3;2*1H2
InChIKeyJCICLCXPOGHULO-UHFFFAOYSA-N
XLogP9.71
TPSA379.73 Ų
H-Bond Donors5
H-Bond Acceptors22
Rotatable Bonds22
Heavy Atoms119
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001612.90
LogP ≤ 59.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1022

Analyze bis(1-[2-[(1-acetyl-4-phenylpiperidin-4-yl)methyl]pyrimidin-5-yl]-2-hydroxyethanone);1-[2-[(1-benzoyl-4-phenylpiperidin-4-yl)methyl]pyrimidin-5-yl]-2-hydroxyethanone;formaldehyde;4-[[5-(2-hydroxyacetyl)pyrimidin-2-yl]methyl]-N,4-diphenylpiperidine-1-carboxamide with MolForge

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Related Compounds

4-[[5-[5-[(Benzylamino)methyl]-2-pyridinyl]-2-(butylamino)pyrimidin-4-yl]amino]cyclohexan-1-ol;4-[[2-(butylamino)-5-[5-[(cyclopropylmethylamino)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol;4-[[2-(butylamino)-5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol;2-[6-[2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-3-pyridinyl]-1-cyclohexylethanone;[6-[2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone;4-[[2-(butylamino)-5-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol
CID 158938919
1-[2-[[1-(benzenesulfonyl)-4-phenylpiperidin-4-yl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;N-(2,6-difluorophenyl)-4-[[5-(2-hydroxyacetyl)pyrimidin-2-yl]methyl]-4-phenylpiperidine-1-carboxamide;2-hydroxy-1-[2-[[1-(4-methylphenyl)sulfonyl-4-phenylpiperidin-4-yl]methyl]pyrimidin-5-yl]ethanone;2-hydroxy-1-[2-[[4-phenyl-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methyl]pyrimidin-5-yl]ethanone
CID 160343102
N-cyclohexyl-N,3-dimethylbutanamide;bis(N-cyclohexyl-3-methylbutanamide);5-(2,3-dimethylbutyl)-2-methylpyridine;N,3-dimethyl-N-(3-methylbutyl)butanamide;5-(2,4-dimethylpentan-2-yl)-2-methylpyridine;1-fluoro-4-[1-(2-methylpropyl)cyclopropyl]benzene;1-(4-fluorophenyl)-3-methylbutan-1-one;5-(3-methylbutyl)-2-(trifluoromethyl)pyrimidine;1-methyl-4-(3-methylbutyl)benzene;2-methyl-5-(3-methylbutyl)pyrimidine;3-methyl-1-(6-methyl-3-pyridinyl)butan-1-one;4-methyl-1-(6-methyl-3-pyridinyl)pentan-3-one;3-methyl-1-phenylbutan-1-one;2-methyl-5-(2,2,3-trimethylbutyl)pyridine
CID 161012517
4-[[5-(2-hydroxyacetyl)pyrimidin-2-yl]methyl]-N,4-diphenylpiperidine-1-carboxamide
CID 146689611
N-[3-[(2R)-1-(2-cyanopyrimidin-5-yl)propan-2-yl]phenyl]-5-methylpyridine-3-carboxamide;N-[3-[(2R)-1-[3-[[(2-fluoroacetyl)amino]methyl]phenyl]propan-2-yl]phenyl]-5-methylpyridine-3-carboxamide;5-methyl-N-[3-[(2R)-1-[4-(3-oxopent-4-enyl)phenyl]propan-2-yl]phenyl]pyridine-3-carboxamide;5-methyl-N-[3-[(2R)-1-[2-[(propanoylamino)methyl]phenyl]propan-2-yl]phenyl]pyridine-3-carboxamide;5-methyl-N-[3-[(2R)-1-[3-[(prop-2-enoylamino)methyl]phenyl]propan-2-yl]phenyl]pyridine-3-carboxamide
CID 157157220
3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-methyl-4-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]benzamide;3-[[(Z)-4-(dimethylamino)but-2-enoyl]amino]-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]benzamide;2-methyl-5-(prop-2-enoylamino)-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]benzamide;3-(prop-2-enoylamino)-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]benzamide
CID 157552126
ethyl 2-[[1-[2-(1H-indol-2-yl)acetyl]-4-phenylpiperidin-4-yl]methyl]pyrimidine-5-carboxylate;ethyl 2-[(4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;1-[4-[[5-(2-hydroxyacetyl)pyrimidin-2-yl]methyl]-4-phenylpiperidin-1-yl]-2-(1H-indol-2-yl)ethanone
CID 157724383
4-[[5-(2-hydroxyacetyl)pyrimidin-2-yl]methyl]-N-(4-methylphenyl)-4-phenylpiperidine-1-carboxamide
CID 157910979
N-[5-[2-(benzylamino)pyrimidin-4-yl]-2-oxo-1H-pyridin-3-yl]-4-tert-butylbenzamide;4-tert-butyl-N-[5-[2-(dimethylamino)pyrimidin-4-yl]-2-oxo-1H-pyridin-3-yl]benzamide;4-tert-butyl-N-[5-[2-(ethylamino)pyrimidin-4-yl]-2-oxo-1H-pyridin-3-yl]benzamide;4-tert-butyl-N-[2-oxo-5-(2-piperazin-1-ylpyrimidin-4-yl)-1H-pyridin-3-yl]benzamide;4-tert-butyl-N-[2-oxo-5-[2-(propan-2-ylamino)pyrimidin-4-yl]-1H-pyridin-3-yl]benzamide
CID 157978583
4-tert-butyl-N-[5-[2-(dimethylamino)pyrimidin-4-yl]-2-oxo-1H-pyridin-3-yl]benzamide;4-tert-butyl-N-[5-[2-[2-(methylamino)ethylamino]pyrimidin-4-yl]-2-oxo-1H-pyridin-3-yl]benzamide;4-tert-butyl-N-[5-[2-(2-methylpropyl)pyrimidin-4-yl]-2-oxo-1H-pyridin-3-yl]benzamide;4-tert-butyl-N-[2-oxo-5-(2-propylpyrimidin-4-yl)-1H-pyridin-3-yl]benzamide;ethyl 4-[[4-[5-[(4-tert-butylbenzoyl)amino]-6-oxo-1H-pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 157998966
2-[[4-(3-methylphenyl)pyrimidin-2-yl]methyl]-N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]pyridine-4-carboxamide;5-[[4-(3-methylphenyl)pyrimidin-2-yl]methyl]-N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]pyridine-3-carboxamide;5-[(5-methyl-4-phenylpyrimidin-2-yl)methyl]-N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]pyridine-3-carboxamide
CID 158082658
tert-butyl 4-amino-4-methylpiperidine-1-carboxylate;tert-butyl 4-carbamoyl-4-methylpiperidine-1-carboxylate;tert-butyl 4-cyano-4-methylpiperidine-1-carboxylate;tert-butyl 4-cyanopiperidine-1-carboxylate;ethyl 2-[[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]pyrimidine-5-carboxylate;ethyl 2-[[4-methyl-1-[(2R)-2-phenylpropanoyl]piperidin-4-yl]methyl]pyrimidine-5-carboxylate;ethyl 2-[(4-methylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;(2R)-1-[4-[[5-(2-hydroxyacetyl)pyrimidin-2-yl]methyl]-4-methylpiperidin-1-yl]-2-phenylpropan-1-one
CID 158097860

Frequently Asked Questions

What is the IUPAC name of bis(1-[2-[(1-acetyl-4-phenylpiperidin-4-yl)methyl]pyrimidin-5-yl]-2-hydroxyethanone);1-[2-[(1-benzoyl-4-phenylpiperidin-4-yl)methyl]pyrimidin-5-yl]-2-hydroxyethanone;formaldehyde;4-[[5-(2-hydroxyacetyl)pyrimidin-2-yl]methyl]-N,4-diphenylpiperidine-1-carboxamide?
The IUPAC name of bis(1-[2-[(1-acetyl-4-phenylpiperidin-4-yl)methyl]pyrimidin-5-yl]-2-hydroxyethanone);1-[2-[(1-benzoyl-4-phenylpiperidin-4-yl)methyl]pyrimidin-5-yl]-2-hydroxyethanone;formaldehyde;4-[[5-(2-hydroxyacetyl)pyrimidin-2-yl]methyl]-N,4-diphenylpiperidine-1-carboxamide (CID 158875024) is bis(1-[2-[(1-acetyl-4-phenylpiperidin-4-yl)methyl]pyrimidin-5-yl]-2-hydroxyethanone);1-[2-[(1-benzoyl-4-phenylpiperidin-4-yl)methyl]pyrimidin-5-yl]-2-hydroxyethanone;formaldehyde;4-[[5-(2-hydroxyacetyl)pyrimidin-2-yl]methyl]-N,4-diphenylpiperidine-1-carboxamide.
What is the SMILES notation for bis(1-[2-[(1-acetyl-4-phenylpiperidin-4-yl)methyl]pyrimidin-5-yl]-2-hydroxyethanone);1-[2-[(1-benzoyl-4-phenylpiperidin-4-yl)methyl]pyrimidin-5-yl]-2-hydroxyethanone;formaldehyde;4-[[5-(2-hydroxyacetyl)pyrimidin-2-yl]methyl]-N,4-diphenylpiperidine-1-carboxamide?
The canonical SMILES for bis(1-[2-[(1-acetyl-4-phenylpiperidin-4-yl)methyl]pyrimidin-5-yl]-2-hydroxyethanone);1-[2-[(1-benzoyl-4-phenylpiperidin-4-yl)methyl]pyrimidin-5-yl]-2-hydroxyethanone;formaldehyde;4-[[5-(2-hydroxyacetyl)pyrimidin-2-yl]methyl]-N,4-diphenylpiperidine-1-carboxamide is C=O.C=O.CC(=O)N1CCC(Cc2ncc(C(=O)CO)cn2)(c2ccccc2)CC1.CC(=O)N1CCC(Cc2ncc(C(=O)CO)cn2)(c2ccccc2)CC1.O=C(CO)c1cnc(CC2(c3ccccc3)CCN(C(=O)Nc3ccccc3)CC2)nc1.O=C(CO)c1cnc(CC2(c3ccccc3)CCN(C(=O)c3ccccc3)CC2)nc1.
What is the InChIKey of bis(1-[2-[(1-acetyl-4-phenylpiperidin-4-yl)methyl]pyrimidin-5-yl]-2-hydroxyethanone);1-[2-[(1-benzoyl-4-phenylpiperidin-4-yl)methyl]pyrimidin-5-yl]-2-hydroxyethanone;formaldehyde;4-[[5-(2-hydroxyacetyl)pyrimidin-2-yl]methyl]-N,4-diphenylpiperidine-1-carboxamide?
The InChIKey is JCICLCXPOGHULO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O3.C25H25N3O3.2C20H23N3O3.2CH2O/c30-18-22(31)19-16-26-23(27-17-19)15-25(20-7-3-1-4-8-20)11-13-29(14-12-25)24(32)28-21-9-5-2-6-10-21;29-18-22(30)20-16-26-23(27-17-20)15-25(21-9-5-2-6-10-21)11-13-28(14-12-25)24(31)19-7-3-1-4-8-19;2*1-15(25)23-9-7-20(8-10-23,17-5-3-2-4-6-17)11-19-21-12-16(13-22-19)18(26)14-24;2*1-2/h1-10,16-17,30H,11-15,18H2,(H,28,32);1-10,16-17,29H,11-15,18H2;2*2-6,12-13,24H,7-11,14H2,1H3;2*1H2.
What are the key properties of bis(1-[2-[(1-acetyl-4-phenylpiperidin-4-yl)methyl]pyrimidin-5-yl]-2-hydroxyethanone);1-[2-[(1-benzoyl-4-phenylpiperidin-4-yl)methyl]pyrimidin-5-yl]-2-hydroxyethanone;formaldehyde;4-[[5-(2-hydroxyacetyl)pyrimidin-2-yl]methyl]-N,4-diphenylpiperidine-1-carboxamide?
bis(1-[2-[(1-acetyl-4-phenylpiperidin-4-yl)methyl]pyrimidin-5-yl]-2-hydroxyethanone);1-[2-[(1-benzoyl-4-phenylpiperidin-4-yl)methyl]pyrimidin-5-yl]-2-hydroxyethanone;formaldehyde;4-[[5-(2-hydroxyacetyl)pyrimidin-2-yl]methyl]-N,4-diphenylpiperidine-1-carboxamide has a molecular weight of 1612.90 g/mol, XLogP of 9.71, 22 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-[2-[(1-acetyl-4-phenylpiperidin-4-yl)methyl]pyrimidin-5-yl]-2-hydroxyethanone);1-[2-[(1-benzoyl-4-phenylpiperidin-4-yl)methyl]pyrimidin-5-yl]-2-hydroxyethanone;formaldehyde;4-[[5-(2-hydroxyacetyl)pyrimidin-2-yl]methyl]-N,4-diphenylpiperidine-1-carboxamide is sourced from PubChem (CID 158875024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).