N-(2,6-difluorophenyl)-4-[[5-(2-hydroxyacetyl)pyrimidin-2-yl]methyl]-4-phenylpiperidine-1-carboxamide;ethyl 2-[[1-[(2,6-difluorophenyl)carbamoyl]-4-phenylpiperidin-4-yl]methyl]pyrimidine-5-carboxylate;ethyl 2-[(4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate

C70H73F4N11O8 — CID 158440951

IUPACN-(2,6-difluorophenyl)-4-[[5-(2-hydroxyacetyl)pyrimidin-2-yl]methyl]-4-phenylpiperidine-1-carboxamide;ethyl 2-[[1-[(2,6-difluorophenyl)carbamoyl]-4-phenylpiperidin-4-yl]methyl]pyrimidine-5-carboxylate;ethyl 2-[(4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(CC2(c3ccccc3)CCN(C(=O)Nc3c(F)cccc3F)CC2)nc1.CCOC(=O)c1cnc(CC2(c3ccccc3)CCNCC2)nc1.O=C(CO)c1cnc(CC2(c3ccccc3)CCN(C(=O)Nc3c(F)cccc3F)CC2)nc1
InChIInChI=1S/C26H26F2N4O3.C25H24F2N4O3.C19H23N3O2/c1-2-35-24(33)18-16-29-22(30-17-18)15-26(19-7-4-3-5-8-19)11-13-32(14-12-26)25(34)31-23-20(27)9-6-10-21(23)28;26-19-7-4-8-20(27)23(19)30-24(34)31-11-9-25(10-12-31,18-5-2-1-3-6-18)13-22-28-14-17(15-29-22)21(33)16-32;1-2-24-18(23)15-13-21-17(22-14-15)12-19(8-10-20-11-9-19)16-6-4-3-5-7-16/h3-10,16-17H,2,11-15H2,1H3,(H,31,34);1-8,14-15,32H,9-13,16H2,(H,30,34);3-7,13-14,20H,2,8-12H2,1H3
InChIKeyHCUNWAOATJDPIR-UHFFFAOYSA-N
MW1272.41 g/mol
LogP11.00
Rot. Bonds17

About N-(2,6-difluorophenyl)-4-[[5-(2-hydroxyacetyl)pyrimidin-2-yl]methyl]-4-phenylpiperidine-1-carboxamide;ethyl 2-[[1-[(2,6-difluorophenyl)carbamoyl]-4-phenylpiperidin-4-yl]methyl]pyrimidine-5-carboxylate;ethyl 2-[(4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate

N-(2,6-difluorophenyl)-4-[[5-(2-hydroxyacetyl)pyrimidin-2-yl]methyl]-4-phenylpiperidine-1-carboxamide;ethyl 2-[[1-[(2,6-difluorophenyl)carbamoyl]-4-phenylpiperidin-4-yl]methyl]pyrimidine-5-carboxylate;ethyl 2-[(4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate (PubChem CID 158440951) has the molecular formula C70H73F4N11O8 and a molecular weight of 1272.41 g/mol. Its IUPAC name is N-(2,6-difluorophenyl)-4-[[5-(2-hydroxyacetyl)pyrimidin-2-yl]methyl]-4-phenylpiperidine-1-carboxamide;ethyl 2-[[1-[(2,6-difluorophenyl)carbamoyl]-4-phenylpiperidin-4-yl]methyl]pyrimidine-5-carboxylate;ethyl 2-[(4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate.

Molecular Properties

Compound NameN-(2,6-difluorophenyl)-4-[[5-(2-hydroxyacetyl)pyrimidin-2-yl]methyl]-4-phenylpiperidine-1-carboxamide;ethyl 2-[[1-[(2,6-difluorophenyl)carbamoyl]-4-phenylpiperidin-4-yl]methyl]pyrimidine-5-carboxylate;ethyl 2-[(4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate
PubChem CID158440951
Molecular FormulaC70H73F4N11O8
Molecular Weight1272.41 g/mol
Exact Mass1271.56
IUPAC NameN-(2,6-difluorophenyl)-4-[[5-(2-hydroxyacetyl)pyrimidin-2-yl]methyl]-4-phenylpiperidine-1-carboxamide;ethyl 2-[[1-[(2,6-difluorophenyl)carbamoyl]-4-phenylpiperidin-4-yl]methyl]pyrimidine-5-carboxylate;ethyl 2-[(4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(CC2(c3ccccc3)CCN(C(=O)Nc3c(F)cccc3F)CC2)nc1.CCOC(=O)c1cnc(CC2(c3ccccc3)CCNCC2)nc1.O=C(CO)c1cnc(CC2(c3ccccc3)CCN(C(=O)Nc3c(F)cccc3F)CC2)nc1
InChIInChI=1S/C26H26F2N4O3.C25H24F2N4O3.C19H23N3O2/c1-2-35-24(33)18-16-29-22(30-17-18)15-26(19-7-4-3-5-8-19)11-13-32(14-12-26)25(34)31-23-20(27)9-6-10-21(23)28;26-19-7-4-8-20(27)23(19)30-24(34)31-11-9-25(10-12-31,18-5-2-1-3-6-18)13-22-28-14-17(15-29-22)21(33)16-32;1-2-24-18(23)15-13-21-17(22-14-15)12-19(8-10-20-11-9-19)16-6-4-3-5-7-16/h3-10,16-17H,2,11-15H2,1H3,(H,31,34);1-8,14-15,32H,9-13,16H2,(H,30,34);3-7,13-14,20H,2,8-12H2,1H3
InChIKeyHCUNWAOATJDPIR-UHFFFAOYSA-N
XLogP11.00
TPSA243.95 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds17
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001272.41
LogP ≤ 511.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Analyze N-(2,6-difluorophenyl)-4-[[5-(2-hydroxyacetyl)pyrimidin-2-yl]methyl]-4-phenylpiperidine-1-carboxamide;ethyl 2-[[1-[(2,6-difluorophenyl)carbamoyl]-4-phenylpiperidin-4-yl]methyl]pyrimidine-5-carboxylate;ethyl 2-[(4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate with MolForge

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Related Compounds

Ethyl 2-[(4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;ethyl 2-[[4-phenyl-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methyl]pyrimidine-5-carboxylate;2-hydroxy-1-[2-[[4-phenyl-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methyl]pyrimidin-5-yl]ethanone
CID 158793204
1-[2-[2-(2,4-Difluorophenyl)-2-methylpropyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-(4-fluoro-2-methylphenyl)-2-methylpropyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-(2-fluorophenyl)-2-methylpropyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-(4-fluorophenyl)-2-methylpropyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[2-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]pyrimidin-5-yl]-2-hydroxyethanone;2-hydroxy-1-[2-[2-methyl-2-(4-methylphenyl)propyl]pyrimidin-5-yl]ethanone
CID 159232538
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
1-[2-[(4,4-Difluoro-1-phenylcyclohexyl)methyl]pyrimidin-5-yl]-2-hydroxyethanone;ethyl 2-[(4,4-difluoro-1-phenylcyclohexyl)methyl]pyrimidine-5-carboxylate
CID 161545286
Benzyl 4-[[5-(2-aminoacetyl)pyrimidin-2-yl]methyl]-4-phenylpiperidine-1-carboxylate;ethyl 2-[(4-phenyl-1-phenylmethoxycarbonylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate
CID 157117287
Ethyl 2-[[1-(4-methylphenyl)sulfonyl-4-phenylpiperidin-4-yl]methyl]pyrimidine-5-carboxylate;ethyl 2-[(4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;2-hydroxy-1-[2-[[1-(4-methylphenyl)sulfonyl-4-phenylpiperidin-4-yl]methyl]pyrimidin-5-yl]ethanone
CID 157305466
1-[2-[[1-(Benzenesulfonyl)-4-phenylpiperidin-4-yl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;ethyl 2-[[1-(benzenesulfonyl)-4-phenylpiperidin-4-yl]methyl]pyrimidine-5-carboxylate;ethyl 2-[(4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate
CID 157365194
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
Benzyl 4-[[5-(2-hydroxyacetyl)pyrimidin-2-yl]methyl]-4-propan-2-ylpiperidine-1-carboxylate;ethyl 2-[(1-phenylmethoxycarbonyl-4-propan-2-ylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;ethyl 2-[(4-propan-2-ylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate
CID 158084452
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
1-[2-[(1,4-Diphenylpiperidin-4-yl)methyl]pyrimidin-5-yl]-2-hydroxyethanone;ethyl 2-[(1,4-diphenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;ethyl 2-[(4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate
CID 158186500
N-(3-fluorophenyl)-4-[[5-(2-hydroxyacetyl)pyrimidin-2-yl]methyl]-4-phenylpiperidine-1-carboxamide;N-(4-fluorophenyl)-4-[[5-(2-hydroxyacetyl)pyrimidin-2-yl]methyl]-4-phenylpiperidine-1-carboxamide;4-[[5-(2-hydroxyacetyl)pyrimidin-2-yl]methyl]-N-(4-methylphenyl)-4-phenylpiperidine-1-carboxamide;4-[[5-(2-hydroxyacetyl)pyrimidin-2-yl]methyl]-N-methyl-4-phenylpiperidine-1-carboxamide
CID 158253549

Frequently Asked Questions

What is the IUPAC name of N-(2,6-difluorophenyl)-4-[[5-(2-hydroxyacetyl)pyrimidin-2-yl]methyl]-4-phenylpiperidine-1-carboxamide;ethyl 2-[[1-[(2,6-difluorophenyl)carbamoyl]-4-phenylpiperidin-4-yl]methyl]pyrimidine-5-carboxylate;ethyl 2-[(4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate?
The IUPAC name of N-(2,6-difluorophenyl)-4-[[5-(2-hydroxyacetyl)pyrimidin-2-yl]methyl]-4-phenylpiperidine-1-carboxamide;ethyl 2-[[1-[(2,6-difluorophenyl)carbamoyl]-4-phenylpiperidin-4-yl]methyl]pyrimidine-5-carboxylate;ethyl 2-[(4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate (CID 158440951) is N-(2,6-difluorophenyl)-4-[[5-(2-hydroxyacetyl)pyrimidin-2-yl]methyl]-4-phenylpiperidine-1-carboxamide;ethyl 2-[[1-[(2,6-difluorophenyl)carbamoyl]-4-phenylpiperidin-4-yl]methyl]pyrimidine-5-carboxylate;ethyl 2-[(4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate.
What is the SMILES notation for N-(2,6-difluorophenyl)-4-[[5-(2-hydroxyacetyl)pyrimidin-2-yl]methyl]-4-phenylpiperidine-1-carboxamide;ethyl 2-[[1-[(2,6-difluorophenyl)carbamoyl]-4-phenylpiperidin-4-yl]methyl]pyrimidine-5-carboxylate;ethyl 2-[(4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate?
The canonical SMILES for N-(2,6-difluorophenyl)-4-[[5-(2-hydroxyacetyl)pyrimidin-2-yl]methyl]-4-phenylpiperidine-1-carboxamide;ethyl 2-[[1-[(2,6-difluorophenyl)carbamoyl]-4-phenylpiperidin-4-yl]methyl]pyrimidine-5-carboxylate;ethyl 2-[(4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(CC2(c3ccccc3)CCN(C(=O)Nc3c(F)cccc3F)CC2)nc1.CCOC(=O)c1cnc(CC2(c3ccccc3)CCNCC2)nc1.O=C(CO)c1cnc(CC2(c3ccccc3)CCN(C(=O)Nc3c(F)cccc3F)CC2)nc1.
What is the InChIKey of N-(2,6-difluorophenyl)-4-[[5-(2-hydroxyacetyl)pyrimidin-2-yl]methyl]-4-phenylpiperidine-1-carboxamide;ethyl 2-[[1-[(2,6-difluorophenyl)carbamoyl]-4-phenylpiperidin-4-yl]methyl]pyrimidine-5-carboxylate;ethyl 2-[(4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate?
The InChIKey is HCUNWAOATJDPIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2N4O3.C25H24F2N4O3.C19H23N3O2/c1-2-35-24(33)18-16-29-22(30-17-18)15-26(19-7-4-3-5-8-19)11-13-32(14-12-26)25(34)31-23-20(27)9-6-10-21(23)28;26-19-7-4-8-20(27)23(19)30-24(34)31-11-9-25(10-12-31,18-5-2-1-3-6-18)13-22-28-14-17(15-29-22)21(33)16-32;1-2-24-18(23)15-13-21-17(22-14-15)12-19(8-10-20-11-9-19)16-6-4-3-5-7-16/h3-10,16-17H,2,11-15H2,1H3,(H,31,34);1-8,14-15,32H,9-13,16H2,(H,30,34);3-7,13-14,20H,2,8-12H2,1H3.
What are the key properties of N-(2,6-difluorophenyl)-4-[[5-(2-hydroxyacetyl)pyrimidin-2-yl]methyl]-4-phenylpiperidine-1-carboxamide;ethyl 2-[[1-[(2,6-difluorophenyl)carbamoyl]-4-phenylpiperidin-4-yl]methyl]pyrimidine-5-carboxylate;ethyl 2-[(4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate?
N-(2,6-difluorophenyl)-4-[[5-(2-hydroxyacetyl)pyrimidin-2-yl]methyl]-4-phenylpiperidine-1-carboxamide;ethyl 2-[[1-[(2,6-difluorophenyl)carbamoyl]-4-phenylpiperidin-4-yl]methyl]pyrimidine-5-carboxylate;ethyl 2-[(4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate has a molecular weight of 1272.41 g/mol, XLogP of 11.00, 17 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-difluorophenyl)-4-[[5-(2-hydroxyacetyl)pyrimidin-2-yl]methyl]-4-phenylpiperidine-1-carboxamide;ethyl 2-[[1-[(2,6-difluorophenyl)carbamoyl]-4-phenylpiperidin-4-yl]methyl]pyrimidine-5-carboxylate;ethyl 2-[(4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate is sourced from PubChem (CID 158440951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).