methyl N-[2-(4-fluorophenyl)-6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]pyrimidin-5-yl]carbamate

C20H20F4N4O5 — CID 10457506

IUPACmethyl N-[2-(4-fluorophenyl)-6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]pyrimidin-5-yl]carbamate
SMILESCOC(=O)Nc1cnc(-c2ccc(F)cc2)n(CC(=O)NC(C(=O)C(F)(F)F)C(C)C)c1=O
InChIInChI=1S/C20H20F4N4O5/c1-10(2)15(16(30)20(22,23)24)27-14(29)9-28-17(11-4-6-12(21)7-5-11)25-8-13(18(28)31)26-19(32)33-3/h4-8,10,15H,9H2,1-3H3,(H,26,32)(H,27,29)
InChIKeyWRYIHTCWDNVQMS-UHFFFAOYSA-N
MW472.40 g/mol
LogP2.50
Rot. Bonds7

About methyl N-[2-(4-fluorophenyl)-6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]pyrimidin-5-yl]carbamate

methyl N-[2-(4-fluorophenyl)-6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]pyrimidin-5-yl]carbamate (PubChem CID 10457506) has the molecular formula C20H20F4N4O5 and a molecular weight of 472.40 g/mol. Its IUPAC name is methyl N-[2-(4-fluorophenyl)-6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]pyrimidin-5-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-(4-fluorophenyl)-6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]pyrimidin-5-yl]carbamate
PubChem CID10457506
Molecular FormulaC20H20F4N4O5
Molecular Weight472.40 g/mol
Exact Mass472.14
IUPAC Namemethyl N-[2-(4-fluorophenyl)-6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]pyrimidin-5-yl]carbamate
SMILESCOC(=O)Nc1cnc(-c2ccc(F)cc2)n(CC(=O)NC(C(=O)C(F)(F)F)C(C)C)c1=O
InChIInChI=1S/C20H20F4N4O5/c1-10(2)15(16(30)20(22,23)24)27-14(29)9-28-17(11-4-6-12(21)7-5-11)25-8-13(18(28)31)26-19(32)33-3/h4-8,10,15H,9H2,1-3H3,(H,26,32)(H,27,29)
InChIKeyWRYIHTCWDNVQMS-UHFFFAOYSA-N
XLogP2.50
TPSA119.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.40
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl N-[2-(4-fluorophenyl)-6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]pyrimidin-5-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[2-(4-fluorophenyl)-6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]pyrimidin-5-yl]carbamate?
The IUPAC name of methyl N-[2-(4-fluorophenyl)-6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]pyrimidin-5-yl]carbamate (CID 10457506) is methyl N-[2-(4-fluorophenyl)-6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]pyrimidin-5-yl]carbamate.
What is the SMILES notation for methyl N-[2-(4-fluorophenyl)-6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]pyrimidin-5-yl]carbamate?
The canonical SMILES for methyl N-[2-(4-fluorophenyl)-6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]pyrimidin-5-yl]carbamate is COC(=O)Nc1cnc(-c2ccc(F)cc2)n(CC(=O)NC(C(=O)C(F)(F)F)C(C)C)c1=O.
What is the InChIKey of methyl N-[2-(4-fluorophenyl)-6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]pyrimidin-5-yl]carbamate?
The InChIKey is WRYIHTCWDNVQMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F4N4O5/c1-10(2)15(16(30)20(22,23)24)27-14(29)9-28-17(11-4-6-12(21)7-5-11)25-8-13(18(28)31)26-19(32)33-3/h4-8,10,15H,9H2,1-3H3,(H,26,32)(H,27,29).
What are the key properties of methyl N-[2-(4-fluorophenyl)-6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]pyrimidin-5-yl]carbamate?
methyl N-[2-(4-fluorophenyl)-6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]pyrimidin-5-yl]carbamate has a molecular weight of 472.40 g/mol, XLogP of 2.50, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-(4-fluorophenyl)-6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]pyrimidin-5-yl]carbamate is sourced from PubChem (CID 10457506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).