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

C28H28F3N3O5 — CID 10030271

IUPACbenzyl N-[6-benzyl-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(Cc2ccccc2)ccc(NC(=O)OCc2ccccc2)c1=O)C(=O)C(F)(F)F
InChIInChI=1S/C28H28F3N3O5/c1-18(2)24(25(36)28(29,30)31)33-23(35)16-34-21(15-19-9-5-3-6-10-19)13-14-22(26(34)37)32-27(38)39-17-20-11-7-4-8-12-20/h3-14,18,24H,15-17H2,1-2H3,(H,32,38)(H,33,35)
InChIKeyMRXKKSMEIBBSHN-UHFFFAOYSA-N
MW543.54 g/mol
LogP4.46
Rot. Bonds10

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

benzyl N-[6-benzyl-2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-3-pyridinyl]carbamate (PubChem CID 10030271) has the molecular formula C28H28F3N3O5 and a molecular weight of 543.54 g/mol. Its IUPAC name is benzyl N-[6-benzyl-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-benzyl-2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-3-pyridinyl]carbamate
PubChem CID10030271
Molecular FormulaC28H28F3N3O5
Molecular Weight543.54 g/mol
Exact Mass543.20
IUPAC Namebenzyl N-[6-benzyl-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(Cc2ccccc2)ccc(NC(=O)OCc2ccccc2)c1=O)C(=O)C(F)(F)F
InChIInChI=1S/C28H28F3N3O5/c1-18(2)24(25(36)28(29,30)31)33-23(35)16-34-21(15-19-9-5-3-6-10-19)13-14-22(26(34)37)32-27(38)39-17-20-11-7-4-8-12-20/h3-14,18,24H,15-17H2,1-2H3,(H,32,38)(H,33,35)
InChIKeyMRXKKSMEIBBSHN-UHFFFAOYSA-N
XLogP4.46
TPSA106.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.54
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[6-benzyl-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-benzyl-2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-3-pyridinyl]carbamate (CID 10030271) is benzyl N-[6-benzyl-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-benzyl-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-benzyl-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(Cc2ccccc2)ccc(NC(=O)OCc2ccccc2)c1=O)C(=O)C(F)(F)F.
What is the InChIKey of benzyl N-[6-benzyl-2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-3-pyridinyl]carbamate?
The InChIKey is MRXKKSMEIBBSHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N3O5/c1-18(2)24(25(36)28(29,30)31)33-23(35)16-34-21(15-19-9-5-3-6-10-19)13-14-22(26(34)37)32-27(38)39-17-20-11-7-4-8-12-20/h3-14,18,24H,15-17H2,1-2H3,(H,32,38)(H,33,35).
What are the key properties of benzyl N-[6-benzyl-2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-3-pyridinyl]carbamate?
benzyl N-[6-benzyl-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 543.54 g/mol, XLogP of 4.46, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[6-benzyl-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 10030271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).