benzyl 4-[[5-(2-aminoacetyl)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

C54H56F2N8O7 — CID 158970859

IUPACbenzyl 4-[[5-(2-aminoacetyl)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
SMILESNCC(=O)c1cnc(CC2(c3ccccc3)CCN(C(=O)OCc3ccccc3)CC2)nc1.O=C(CNC(=O)C(F)F)c1cnc(CC2(c3ccccc3)CCN(C(=O)OCc3ccccc3)CC2)nc1
InChIInChI=1S/C28H28F2N4O4.C26H28N4O3/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;27-16-23(31)21-17-28-24(29-18-21)15-26(22-9-5-2-6-10-22)11-13-30(14-12-26)25(32)33-19-20-7-3-1-4-8-20/h1-10,16-17,25H,11-15,18-19H2,(H,33,36);1-10,17-18H,11-16,19,27H2
InChIKeyJNUKCJXXMCKRAE-UHFFFAOYSA-N
MW967.09 g/mol
LogP7.48
Rot. Bonds16

About benzyl 4-[[5-(2-aminoacetyl)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

benzyl 4-[[5-(2-aminoacetyl)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 158970859) has the molecular formula C54H56F2N8O7 and a molecular weight of 967.09 g/mol. Its IUPAC name is benzyl 4-[[5-(2-aminoacetyl)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.

Molecular Properties

Compound Namebenzyl 4-[[5-(2-aminoacetyl)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 CID158970859
Molecular FormulaC54H56F2N8O7
Molecular Weight967.09 g/mol
Exact Mass966.42
IUPAC Namebenzyl 4-[[5-(2-aminoacetyl)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
SMILESNCC(=O)c1cnc(CC2(c3ccccc3)CCN(C(=O)OCc3ccccc3)CC2)nc1.O=C(CNC(=O)C(F)F)c1cnc(CC2(c3ccccc3)CCN(C(=O)OCc3ccccc3)CC2)nc1
InChIInChI=1S/C28H28F2N4O4.C26H28N4O3/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;27-16-23(31)21-17-28-24(29-18-21)15-26(22-9-5-2-6-10-22)11-13-30(14-12-26)25(32)33-19-20-7-3-1-4-8-20/h1-10,16-17,25H,11-15,18-19H2,(H,33,36);1-10,17-18H,11-16,19,27H2
InChIKeyJNUKCJXXMCKRAE-UHFFFAOYSA-N
XLogP7.48
TPSA199.90 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500967.09
LogP ≤ 57.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze benzyl 4-[[5-(2-aminoacetyl)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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[[5-(2-aminoacetyl)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?
The IUPAC name of benzyl 4-[[5-(2-aminoacetyl)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 (CID 158970859) is benzyl 4-[[5-(2-aminoacetyl)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.
What is the SMILES notation for benzyl 4-[[5-(2-aminoacetyl)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?
The canonical SMILES for benzyl 4-[[5-(2-aminoacetyl)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 is NCC(=O)c1cnc(CC2(c3ccccc3)CCN(C(=O)OCc3ccccc3)CC2)nc1.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-aminoacetyl)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?
The InChIKey is JNUKCJXXMCKRAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F2N4O4.C26H28N4O3/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;27-16-23(31)21-17-28-24(29-18-21)15-26(22-9-5-2-6-10-22)11-13-30(14-12-26)25(32)33-19-20-7-3-1-4-8-20/h1-10,16-17,25H,11-15,18-19H2,(H,33,36);1-10,17-18H,11-16,19,27H2.
What are the key properties of benzyl 4-[[5-(2-aminoacetyl)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?
benzyl 4-[[5-(2-aminoacetyl)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 967.09 g/mol, XLogP of 7.48, 16 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[[5-(2-aminoacetyl)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 is sourced from PubChem (CID 158970859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).