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

C26H31F3N4O5 — CID 10459820

IUPACbenzyl N-[2-cyclohexyl-6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]pyrimidin-5-yl]carbamate
SMILESCC(C)C(NC(=O)Cn1c(C2CCCCC2)ncc(NC(=O)OCc2ccccc2)c1=O)C(=O)C(F)(F)F
InChIInChI=1S/C26H31F3N4O5/c1-16(2)21(22(35)26(27,28)29)32-20(34)14-33-23(18-11-7-4-8-12-18)30-13-19(24(33)36)31-25(37)38-15-17-9-5-3-6-10-17/h3,5-6,9-10,13,16,18,21H,4,7-8,11-12,14-15H2,1-2H3,(H,31,37)(H,32,34)
InChIKeyFDJOVVMWHJYSLR-UHFFFAOYSA-N
MW536.55 g/mol
LogP4.31
Rot. Bonds9

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

benzyl N-[2-cyclohexyl-6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]pyrimidin-5-yl]carbamate (PubChem CID 10459820) has the molecular formula C26H31F3N4O5 and a molecular weight of 536.55 g/mol. Its IUPAC name is benzyl N-[2-cyclohexyl-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 Namebenzyl N-[2-cyclohexyl-6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]pyrimidin-5-yl]carbamate
PubChem CID10459820
Molecular FormulaC26H31F3N4O5
Molecular Weight536.55 g/mol
Exact Mass536.22
IUPAC Namebenzyl N-[2-cyclohexyl-6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]pyrimidin-5-yl]carbamate
SMILESCC(C)C(NC(=O)Cn1c(C2CCCCC2)ncc(NC(=O)OCc2ccccc2)c1=O)C(=O)C(F)(F)F
InChIInChI=1S/C26H31F3N4O5/c1-16(2)21(22(35)26(27,28)29)32-20(34)14-33-23(18-11-7-4-8-12-18)30-13-19(24(33)36)31-25(37)38-15-17-9-5-3-6-10-17/h3,5-6,9-10,13,16,18,21H,4,7-8,11-12,14-15H2,1-2H3,(H,31,37)(H,32,34)
InChIKeyFDJOVVMWHJYSLR-UHFFFAOYSA-N
XLogP4.31
TPSA119.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.55
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze benzyl N-[2-cyclohexyl-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 benzyl N-[2-cyclohexyl-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 benzyl N-[2-cyclohexyl-6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]pyrimidin-5-yl]carbamate (CID 10459820) is benzyl N-[2-cyclohexyl-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 benzyl N-[2-cyclohexyl-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 benzyl N-[2-cyclohexyl-6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]pyrimidin-5-yl]carbamate is CC(C)C(NC(=O)Cn1c(C2CCCCC2)ncc(NC(=O)OCc2ccccc2)c1=O)C(=O)C(F)(F)F.
What is the InChIKey of benzyl N-[2-cyclohexyl-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 FDJOVVMWHJYSLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3N4O5/c1-16(2)21(22(35)26(27,28)29)32-20(34)14-33-23(18-11-7-4-8-12-18)30-13-19(24(33)36)31-25(37)38-15-17-9-5-3-6-10-17/h3,5-6,9-10,13,16,18,21H,4,7-8,11-12,14-15H2,1-2H3,(H,31,37)(H,32,34).
What are the key properties of benzyl N-[2-cyclohexyl-6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]pyrimidin-5-yl]carbamate?
benzyl N-[2-cyclohexyl-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 536.55 g/mol, XLogP of 4.31, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-cyclohexyl-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 10459820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).