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

C29H30F3N3O5 — CID 10392960

IUPACbenzyl N-[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-(2-phenylethyl)-3-pyridinyl]carbamate
SMILESCC(C)C(NC(=O)Cn1c(CCc2ccccc2)ccc(NC(=O)OCc2ccccc2)c1=O)C(=O)C(F)(F)F
InChIInChI=1S/C29H30F3N3O5/c1-19(2)25(26(37)29(30,31)32)34-24(36)17-35-22(14-13-20-9-5-3-6-10-20)15-16-23(27(35)38)33-28(39)40-18-21-11-7-4-8-12-21/h3-12,15-16,19,25H,13-14,17-18H2,1-2H3,(H,33,39)(H,34,36)
InChIKeyVRFKDHIVWIZNIG-UHFFFAOYSA-N
MW557.57 g/mol
LogP4.65
Rot. Bonds11

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

benzyl N-[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-(2-phenylethyl)-3-pyridinyl]carbamate (PubChem CID 10392960) has the molecular formula C29H30F3N3O5 and a molecular weight of 557.57 g/mol. Its IUPAC name is benzyl N-[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-(2-phenylethyl)-3-pyridinyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-(2-phenylethyl)-3-pyridinyl]carbamate
PubChem CID10392960
Molecular FormulaC29H30F3N3O5
Molecular Weight557.57 g/mol
Exact Mass557.21
IUPAC Namebenzyl N-[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-(2-phenylethyl)-3-pyridinyl]carbamate
SMILESCC(C)C(NC(=O)Cn1c(CCc2ccccc2)ccc(NC(=O)OCc2ccccc2)c1=O)C(=O)C(F)(F)F
InChIInChI=1S/C29H30F3N3O5/c1-19(2)25(26(37)29(30,31)32)34-24(36)17-35-22(14-13-20-9-5-3-6-10-20)15-16-23(27(35)38)33-28(39)40-18-21-11-7-4-8-12-21/h3-12,15-16,19,25H,13-14,17-18H2,1-2H3,(H,33,39)(H,34,36)
InChIKeyVRFKDHIVWIZNIG-UHFFFAOYSA-N
XLogP4.65
TPSA106.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.57
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-(2-phenylethyl)-3-pyridinyl]carbamate?
The IUPAC name of benzyl N-[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-(2-phenylethyl)-3-pyridinyl]carbamate (CID 10392960) is benzyl N-[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-(2-phenylethyl)-3-pyridinyl]carbamate.
What is the SMILES notation for benzyl N-[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-(2-phenylethyl)-3-pyridinyl]carbamate?
The canonical SMILES for benzyl N-[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-(2-phenylethyl)-3-pyridinyl]carbamate is CC(C)C(NC(=O)Cn1c(CCc2ccccc2)ccc(NC(=O)OCc2ccccc2)c1=O)C(=O)C(F)(F)F.
What is the InChIKey of benzyl N-[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-(2-phenylethyl)-3-pyridinyl]carbamate?
The InChIKey is VRFKDHIVWIZNIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N3O5/c1-19(2)25(26(37)29(30,31)32)34-24(36)17-35-22(14-13-20-9-5-3-6-10-20)15-16-23(27(35)38)33-28(39)40-18-21-11-7-4-8-12-21/h3-12,15-16,19,25H,13-14,17-18H2,1-2H3,(H,33,39)(H,34,36).
What are the key properties of benzyl N-[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-(2-phenylethyl)-3-pyridinyl]carbamate?
benzyl N-[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-(2-phenylethyl)-3-pyridinyl]carbamate has a molecular weight of 557.57 g/mol, XLogP of 4.65, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-(2-phenylethyl)-3-pyridinyl]carbamate is sourced from PubChem (CID 10392960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).