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

C22H24F3N3O5 — CID 10479704

IUPACbenzyl N-[6-methyl-2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-3-pyridinyl]carbamate
SMILESCc1ccc(NC(=O)OCc2ccccc2)c(=O)n1CC(=O)NC(C(=O)C(F)(F)F)C(C)C
InChIInChI=1S/C22H24F3N3O5/c1-13(2)18(19(30)22(23,24)25)27-17(29)11-28-14(3)9-10-16(20(28)31)26-21(32)33-12-15-7-5-4-6-8-15/h4-10,13,18H,11-12H2,1-3H3,(H,26,32)(H,27,29)
InChIKeyRVEJCCBJNMJQLU-UHFFFAOYSA-N
MW467.44 g/mol
LogP3.18
Rot. Bonds8

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

benzyl N-[6-methyl-2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-3-pyridinyl]carbamate (PubChem CID 10479704) has the molecular formula C22H24F3N3O5 and a molecular weight of 467.44 g/mol. Its IUPAC name is benzyl N-[6-methyl-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-methyl-2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-3-pyridinyl]carbamate
PubChem CID10479704
Molecular FormulaC22H24F3N3O5
Molecular Weight467.44 g/mol
Exact Mass467.17
IUPAC Namebenzyl N-[6-methyl-2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-3-pyridinyl]carbamate
SMILESCc1ccc(NC(=O)OCc2ccccc2)c(=O)n1CC(=O)NC(C(=O)C(F)(F)F)C(C)C
InChIInChI=1S/C22H24F3N3O5/c1-13(2)18(19(30)22(23,24)25)27-17(29)11-28-14(3)9-10-16(20(28)31)26-21(32)33-12-15-7-5-4-6-8-15/h4-10,13,18H,11-12H2,1-3H3,(H,26,32)(H,27,29)
InChIKeyRVEJCCBJNMJQLU-UHFFFAOYSA-N
XLogP3.18
TPSA106.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.44
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[6-methyl-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-methyl-2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-3-pyridinyl]carbamate (CID 10479704) is benzyl N-[6-methyl-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-methyl-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-methyl-2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-3-pyridinyl]carbamate is Cc1ccc(NC(=O)OCc2ccccc2)c(=O)n1CC(=O)NC(C(=O)C(F)(F)F)C(C)C.
What is the InChIKey of benzyl N-[6-methyl-2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-3-pyridinyl]carbamate?
The InChIKey is RVEJCCBJNMJQLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N3O5/c1-13(2)18(19(30)22(23,24)25)27-17(29)11-28-14(3)9-10-16(20(28)31)26-21(32)33-12-15-7-5-4-6-8-15/h4-10,13,18H,11-12H2,1-3H3,(H,26,32)(H,27,29).
What are the key properties of benzyl N-[6-methyl-2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-3-pyridinyl]carbamate?
benzyl N-[6-methyl-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 467.44 g/mol, XLogP of 3.18, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[6-methyl-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 10479704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).