benzyl 4-[[5-[2-[(2,2-difluoroacetyl)amino]acetyl]pyrimidin-2-yl]methyl]-4-phenylpiperidine-1-carboxylate

C28H28F2N4O4 — CID 158734365

IUPACbenzyl 4-[[5-[2-[(2,2-difluoroacetyl)amino]acetyl]pyrimidin-2-yl]methyl]-4-phenylpiperidine-1-carboxylate
SMILESO=C(CNC(=O)C(F)F)c1cnc(CC2(c3ccccc3)CCN(C(=O)OCc3ccccc3)CC2)nc1
InChIInChI=1S/C28H28F2N4O4/c29-25(30)26(36)33-18-23(35)21-16-31-24(32-17-21)15-28(22-9-5-2-6-10-22)11-13-34(14-12-28)27(37)38-19-20-7-3-1-4-8-20/h1-10,16-17,25H,11-15,18-19H2,(H,33,36)
InChIKeyXEZJOZBPQRGMJI-UHFFFAOYSA-N
MW522.55 g/mol
LogP3.95
Rot. Bonds9

About benzyl 4-[[5-[2-[(2,2-difluoroacetyl)amino]acetyl]pyrimidin-2-yl]methyl]-4-phenylpiperidine-1-carboxylate

benzyl 4-[[5-[2-[(2,2-difluoroacetyl)amino]acetyl]pyrimidin-2-yl]methyl]-4-phenylpiperidine-1-carboxylate (PubChem CID 158734365) has the molecular formula C28H28F2N4O4 and a molecular weight of 522.55 g/mol. Its IUPAC name is benzyl 4-[[5-[2-[(2,2-difluoroacetyl)amino]acetyl]pyrimidin-2-yl]methyl]-4-phenylpiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[[5-[2-[(2,2-difluoroacetyl)amino]acetyl]pyrimidin-2-yl]methyl]-4-phenylpiperidine-1-carboxylate
PubChem CID158734365
Molecular FormulaC28H28F2N4O4
Molecular Weight522.55 g/mol
Exact Mass522.21
IUPAC Namebenzyl 4-[[5-[2-[(2,2-difluoroacetyl)amino]acetyl]pyrimidin-2-yl]methyl]-4-phenylpiperidine-1-carboxylate
SMILESO=C(CNC(=O)C(F)F)c1cnc(CC2(c3ccccc3)CCN(C(=O)OCc3ccccc3)CC2)nc1
InChIInChI=1S/C28H28F2N4O4/c29-25(30)26(36)33-18-23(35)21-16-31-24(32-17-21)15-28(22-9-5-2-6-10-22)11-13-34(14-12-28)27(37)38-19-20-7-3-1-4-8-20/h1-10,16-17,25H,11-15,18-19H2,(H,33,36)
InChIKeyXEZJOZBPQRGMJI-UHFFFAOYSA-N
XLogP3.95
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.55
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze benzyl 4-[[5-[2-[(2,2-difluoroacetyl)amino]acetyl]pyrimidin-2-yl]methyl]-4-phenylpiperidine-1-carboxylate with MolForge

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Related Compounds

Benzyl 4-[[5-(hydroxycarbamoyl)pyrimidin-2-yl]amino]-4-propan-2-ylpiperidine-1-carboxylate
CID 118005791
Benzyl 4-[[5-(hydroxycarbamoyl)pyrimidin-2-yl]amino]-4-phenylpiperidine-1-carboxylate
CID 118005857
5-{[2-(4-fluorophenyl)morpholin-4-yl]carbonyl}-N-phenylpyrimidin-2-amine
CID 56875189
benzyl (2S)-4-[5-[(2-aminophenyl)carbamoyl]pyrimidin-2-yl]-2-methylpiperazine-1-carboxylate;2,2,2-trifluoroacetic acid
CID 16663148
[3-[2-[(1-acetylpiperidin-4-yl)amino]pyrimidin-5-yl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate
CID 68310285
2-[1-(4-fluorophenyl)ethoxy]-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide
CID 70143754
benzyl 4-[ethyl-[2-[(3R,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)pyrrolidin-1-yl]pyrimidine-5-carbonyl]amino]piperidine-1-carboxylate
CID 71271946
Benzyl 4-[[2-[3-(2,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrimidine-5-carbonyl]-ethylamino]piperidine-1-carboxylate
CID 71272117
benzyl 4-[[2-[(3S,4R)-3-(2,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrimidine-5-carbonyl]amino]piperidine-1-carboxylate
CID 71276185
Benzyl 4-[ethyl-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)pyrrolidin-1-yl]pyrimidine-5-carbonyl]amino]piperidine-1-carboxylate
CID 78059638
benzyl N-[2-[4-(6-amino-5-formylpyrimidin-4-yl)piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethyl]carbamate
CID 89442524
Benzyl 4-[5-[difluoro(phenyl)methyl]pyrimidin-2-yl]piperazine-1-carboxylate
CID 118023241

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[[5-[2-[(2,2-difluoroacetyl)amino]acetyl]pyrimidin-2-yl]methyl]-4-phenylpiperidine-1-carboxylate?
The IUPAC name of benzyl 4-[[5-[2-[(2,2-difluoroacetyl)amino]acetyl]pyrimidin-2-yl]methyl]-4-phenylpiperidine-1-carboxylate (CID 158734365) is benzyl 4-[[5-[2-[(2,2-difluoroacetyl)amino]acetyl]pyrimidin-2-yl]methyl]-4-phenylpiperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[[5-[2-[(2,2-difluoroacetyl)amino]acetyl]pyrimidin-2-yl]methyl]-4-phenylpiperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[[5-[2-[(2,2-difluoroacetyl)amino]acetyl]pyrimidin-2-yl]methyl]-4-phenylpiperidine-1-carboxylate is O=C(CNC(=O)C(F)F)c1cnc(CC2(c3ccccc3)CCN(C(=O)OCc3ccccc3)CC2)nc1.
What is the InChIKey of benzyl 4-[[5-[2-[(2,2-difluoroacetyl)amino]acetyl]pyrimidin-2-yl]methyl]-4-phenylpiperidine-1-carboxylate?
The InChIKey is XEZJOZBPQRGMJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F2N4O4/c29-25(30)26(36)33-18-23(35)21-16-31-24(32-17-21)15-28(22-9-5-2-6-10-22)11-13-34(14-12-28)27(37)38-19-20-7-3-1-4-8-20/h1-10,16-17,25H,11-15,18-19H2,(H,33,36).
What are the key properties of benzyl 4-[[5-[2-[(2,2-difluoroacetyl)amino]acetyl]pyrimidin-2-yl]methyl]-4-phenylpiperidine-1-carboxylate?
benzyl 4-[[5-[2-[(2,2-difluoroacetyl)amino]acetyl]pyrimidin-2-yl]methyl]-4-phenylpiperidine-1-carboxylate has a molecular weight of 522.55 g/mol, XLogP of 3.95, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[[5-[2-[(2,2-difluoroacetyl)amino]acetyl]pyrimidin-2-yl]methyl]-4-phenylpiperidine-1-carboxylate is sourced from PubChem (CID 158734365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).