benzyl 4-[[6-(4-fluoro-2-methoxyphenyl)pyrimidin-4-yl]carbamoyl]piperidine-1-carboxylate

C25H25FN4O4 — CID 59509107

IUPACbenzyl 4-[[6-(4-fluoro-2-methoxyphenyl)pyrimidin-4-yl]carbamoyl]piperidine-1-carboxylate
SMILESCOc1cc(F)ccc1-c1cc(NC(=O)C2CCN(C(=O)OCc3ccccc3)CC2)ncn1
InChIInChI=1S/C25H25FN4O4/c1-33-22-13-19(26)7-8-20(22)21-14-23(28-16-27-21)29-24(31)18-9-11-30(12-10-18)25(32)34-15-17-5-3-2-4-6-17/h2-8,13-14,16,18H,9-12,15H2,1H3,(H,27,28,29,31)
InChIKeyVZUIBPNDCLESIT-UHFFFAOYSA-N
MW464.50 g/mol
LogP4.28
Rot. Bonds6

About benzyl 4-[[6-(4-fluoro-2-methoxyphenyl)pyrimidin-4-yl]carbamoyl]piperidine-1-carboxylate

benzyl 4-[[6-(4-fluoro-2-methoxyphenyl)pyrimidin-4-yl]carbamoyl]piperidine-1-carboxylate (PubChem CID 59509107) has the molecular formula C25H25FN4O4 and a molecular weight of 464.50 g/mol. Its IUPAC name is benzyl 4-[[6-(4-fluoro-2-methoxyphenyl)pyrimidin-4-yl]carbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[[6-(4-fluoro-2-methoxyphenyl)pyrimidin-4-yl]carbamoyl]piperidine-1-carboxylate
PubChem CID59509107
Molecular FormulaC25H25FN4O4
Molecular Weight464.50 g/mol
Exact Mass464.19
IUPAC Namebenzyl 4-[[6-(4-fluoro-2-methoxyphenyl)pyrimidin-4-yl]carbamoyl]piperidine-1-carboxylate
SMILESCOc1cc(F)ccc1-c1cc(NC(=O)C2CCN(C(=O)OCc3ccccc3)CC2)ncn1
InChIInChI=1S/C25H25FN4O4/c1-33-22-13-19(26)7-8-20(22)21-14-23(28-16-27-21)29-24(31)18-9-11-30(12-10-18)25(32)34-15-17-5-3-2-4-6-17/h2-8,13-14,16,18H,9-12,15H2,1H3,(H,27,28,29,31)
InChIKeyVZUIBPNDCLESIT-UHFFFAOYSA-N
XLogP4.28
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.50
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[[6-(4-fluoro-2-methoxyphenyl)pyrimidin-4-yl]carbamoyl]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[[6-(4-fluoro-2-methoxyphenyl)pyrimidin-4-yl]carbamoyl]piperidine-1-carboxylate (CID 59509107) is benzyl 4-[[6-(4-fluoro-2-methoxyphenyl)pyrimidin-4-yl]carbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[[6-(4-fluoro-2-methoxyphenyl)pyrimidin-4-yl]carbamoyl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[[6-(4-fluoro-2-methoxyphenyl)pyrimidin-4-yl]carbamoyl]piperidine-1-carboxylate is COc1cc(F)ccc1-c1cc(NC(=O)C2CCN(C(=O)OCc3ccccc3)CC2)ncn1.
What is the InChIKey of benzyl 4-[[6-(4-fluoro-2-methoxyphenyl)pyrimidin-4-yl]carbamoyl]piperidine-1-carboxylate?
The InChIKey is VZUIBPNDCLESIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN4O4/c1-33-22-13-19(26)7-8-20(22)21-14-23(28-16-27-21)29-24(31)18-9-11-30(12-10-18)25(32)34-15-17-5-3-2-4-6-17/h2-8,13-14,16,18H,9-12,15H2,1H3,(H,27,28,29,31).
What are the key properties of benzyl 4-[[6-(4-fluoro-2-methoxyphenyl)pyrimidin-4-yl]carbamoyl]piperidine-1-carboxylate?
benzyl 4-[[6-(4-fluoro-2-methoxyphenyl)pyrimidin-4-yl]carbamoyl]piperidine-1-carboxylate has a molecular weight of 464.50 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[[6-(4-fluoro-2-methoxyphenyl)pyrimidin-4-yl]carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 59509107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).