benzyl N-[6-[3-[(2-methylpropan-2-yl)oxy]phenyl]-2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-3-pyridinyl]carbamate

C31H34F3N3O6 — CID 10077327

IUPACbenzyl N-[6-[3-[(2-methylpropan-2-yl)oxy]phenyl]-2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-3-pyridinyl]carbamate
SMILESCC(C)C(NC(=O)Cn1c(-c2cccc(OC(C)(C)C)c2)ccc(NC(=O)OCc2ccccc2)c1=O)C(=O)C(F)(F)F
InChIInChI=1S/C31H34F3N3O6/c1-19(2)26(27(39)31(32,33)34)36-25(38)17-37-24(21-12-9-13-22(16-21)43-30(3,4)5)15-14-23(28(37)40)35-29(41)42-18-20-10-7-6-8-11-20/h6-16,19,26H,17-18H2,1-5H3,(H,35,41)(H,36,38)
InChIKeySTDGRMBVDGJKJR-UHFFFAOYSA-N
MW601.62 g/mol
LogP5.71
Rot. Bonds10

About benzyl N-[6-[3-[(2-methylpropan-2-yl)oxy]phenyl]-2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-3-pyridinyl]carbamate

benzyl N-[6-[3-[(2-methylpropan-2-yl)oxy]phenyl]-2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-3-pyridinyl]carbamate (PubChem CID 10077327) has the molecular formula C31H34F3N3O6 and a molecular weight of 601.62 g/mol. Its IUPAC name is benzyl N-[6-[3-[(2-methylpropan-2-yl)oxy]phenyl]-2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-3-pyridinyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[6-[3-[(2-methylpropan-2-yl)oxy]phenyl]-2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-3-pyridinyl]carbamate
PubChem CID10077327
Molecular FormulaC31H34F3N3O6
Molecular Weight601.62 g/mol
Exact Mass601.24
IUPAC Namebenzyl N-[6-[3-[(2-methylpropan-2-yl)oxy]phenyl]-2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-3-pyridinyl]carbamate
SMILESCC(C)C(NC(=O)Cn1c(-c2cccc(OC(C)(C)C)c2)ccc(NC(=O)OCc2ccccc2)c1=O)C(=O)C(F)(F)F
InChIInChI=1S/C31H34F3N3O6/c1-19(2)26(27(39)31(32,33)34)36-25(38)17-37-24(21-12-9-13-22(16-21)43-30(3,4)5)15-14-23(28(37)40)35-29(41)42-18-20-10-7-6-8-11-20/h6-16,19,26H,17-18H2,1-5H3,(H,35,41)(H,36,38)
InChIKeySTDGRMBVDGJKJR-UHFFFAOYSA-N
XLogP5.71
TPSA115.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.62
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze benzyl N-[6-[3-[(2-methylpropan-2-yl)oxy]phenyl]-2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-3-pyridinyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[6-[3-[(2-methylpropan-2-yl)oxy]phenyl]-2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-3-pyridinyl]carbamate?
The IUPAC name of benzyl N-[6-[3-[(2-methylpropan-2-yl)oxy]phenyl]-2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-3-pyridinyl]carbamate (CID 10077327) is benzyl N-[6-[3-[(2-methylpropan-2-yl)oxy]phenyl]-2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-3-pyridinyl]carbamate.
What is the SMILES notation for benzyl N-[6-[3-[(2-methylpropan-2-yl)oxy]phenyl]-2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-3-pyridinyl]carbamate?
The canonical SMILES for benzyl N-[6-[3-[(2-methylpropan-2-yl)oxy]phenyl]-2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-3-pyridinyl]carbamate is CC(C)C(NC(=O)Cn1c(-c2cccc(OC(C)(C)C)c2)ccc(NC(=O)OCc2ccccc2)c1=O)C(=O)C(F)(F)F.
What is the InChIKey of benzyl N-[6-[3-[(2-methylpropan-2-yl)oxy]phenyl]-2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-3-pyridinyl]carbamate?
The InChIKey is STDGRMBVDGJKJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F3N3O6/c1-19(2)26(27(39)31(32,33)34)36-25(38)17-37-24(21-12-9-13-22(16-21)43-30(3,4)5)15-14-23(28(37)40)35-29(41)42-18-20-10-7-6-8-11-20/h6-16,19,26H,17-18H2,1-5H3,(H,35,41)(H,36,38).
What are the key properties of benzyl N-[6-[3-[(2-methylpropan-2-yl)oxy]phenyl]-2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-3-pyridinyl]carbamate?
benzyl N-[6-[3-[(2-methylpropan-2-yl)oxy]phenyl]-2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-3-pyridinyl]carbamate has a molecular weight of 601.62 g/mol, XLogP of 5.71, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[6-[3-[(2-methylpropan-2-yl)oxy]phenyl]-2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-3-pyridinyl]carbamate is sourced from PubChem (CID 10077327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).