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

C29H28F3N3O5 — CID 10347655

IUPACbenzyl N-[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-[(E)-2-phenylethenyl]-3-pyridinyl]carbamate
SMILESCC(C)C(NC(=O)Cn1c(/C=C/c2ccccc2)ccc(NC(=O)OCc2ccccc2)c1=O)C(=O)C(F)(F)F
InChIInChI=1S/C29H28F3N3O5/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/h3-16,19,25H,17-18H2,1-2H3,(H,33,39)(H,34,36)/b14-13+
InChIKeyJJESMGOLRVHSAK-BUHFOSPRSA-N
MW555.55 g/mol
LogP5.04
Rot. Bonds10

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

benzyl N-[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-[(E)-2-phenylethenyl]-3-pyridinyl]carbamate (PubChem CID 10347655) has the molecular formula C29H28F3N3O5 and a molecular weight of 555.55 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-[(E)-2-phenylethenyl]-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-[(E)-2-phenylethenyl]-3-pyridinyl]carbamate
PubChem CID10347655
Molecular FormulaC29H28F3N3O5
Molecular Weight555.55 g/mol
Exact Mass555.20
IUPAC Namebenzyl N-[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-[(E)-2-phenylethenyl]-3-pyridinyl]carbamate
SMILESCC(C)C(NC(=O)Cn1c(/C=C/c2ccccc2)ccc(NC(=O)OCc2ccccc2)c1=O)C(=O)C(F)(F)F
InChIInChI=1S/C29H28F3N3O5/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/h3-16,19,25H,17-18H2,1-2H3,(H,33,39)(H,34,36)/b14-13+
InChIKeyJJESMGOLRVHSAK-BUHFOSPRSA-N
XLogP5.04
TPSA106.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.55
LogP ≤ 55.04
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-[(E)-2-phenylethenyl]-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-[(E)-2-phenylethenyl]-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-[(E)-2-phenylethenyl]-3-pyridinyl]carbamate (CID 10347655) is benzyl N-[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-[(E)-2-phenylethenyl]-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-[(E)-2-phenylethenyl]-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-[(E)-2-phenylethenyl]-3-pyridinyl]carbamate is CC(C)C(NC(=O)Cn1c(/C=C/c2ccccc2)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-[(E)-2-phenylethenyl]-3-pyridinyl]carbamate?
The InChIKey is JJESMGOLRVHSAK-BUHFOSPRSA-N. The full InChI is InChI=1S/C29H28F3N3O5/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/h3-16,19,25H,17-18H2,1-2H3,(H,33,39)(H,34,36)/b14-13+.
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-[(E)-2-phenylethenyl]-3-pyridinyl]carbamate?
benzyl N-[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-[(E)-2-phenylethenyl]-3-pyridinyl]carbamate has a molecular weight of 555.55 g/mol, XLogP of 5.04, 10 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-[(E)-2-phenylethenyl]-3-pyridinyl]carbamate is sourced from PubChem (CID 10347655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).