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

C22H26F3N3O5 — CID 10027666

IUPACbenzyl N-[6-methyl-2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)amino]ethyl]-3-pyridinyl]carbamate
SMILESCc1ccc(NC(=O)OCc2ccccc2)c(=O)n1CC(=O)NC(C(C)C)C(O)C(F)(F)F
InChIInChI=1S/C22H26F3N3O5/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/h4-10,13,18-19,30H,11-12H2,1-3H3,(H,26,32)(H,27,29)
InChIKeyANLVDJJXKKLCGI-UHFFFAOYSA-N
MW469.46 g/mol
LogP2.97
Rot. Bonds8

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

benzyl N-[6-methyl-2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)amino]ethyl]-3-pyridinyl]carbamate (PubChem CID 10027666) has the molecular formula C22H26F3N3O5 and a molecular weight of 469.46 g/mol. Its IUPAC name is benzyl N-[6-methyl-2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)amino]ethyl]-3-pyridinyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[6-methyl-2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)amino]ethyl]-3-pyridinyl]carbamate
PubChem CID10027666
Molecular FormulaC22H26F3N3O5
Molecular Weight469.46 g/mol
Exact Mass469.18
IUPAC Namebenzyl N-[6-methyl-2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)amino]ethyl]-3-pyridinyl]carbamate
SMILESCc1ccc(NC(=O)OCc2ccccc2)c(=O)n1CC(=O)NC(C(C)C)C(O)C(F)(F)F
InChIInChI=1S/C22H26F3N3O5/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/h4-10,13,18-19,30H,11-12H2,1-3H3,(H,26,32)(H,27,29)
InChIKeyANLVDJJXKKLCGI-UHFFFAOYSA-N
XLogP2.97
TPSA109.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.46
LogP ≤ 52.97
H-Bond Donors ≤ 53
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-2-hydroxy-4-methylpentan-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-2-hydroxy-4-methylpentan-3-yl)amino]ethyl]-3-pyridinyl]carbamate (CID 10027666) is benzyl N-[6-methyl-2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-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-2-hydroxy-4-methylpentan-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-2-hydroxy-4-methylpentan-3-yl)amino]ethyl]-3-pyridinyl]carbamate is Cc1ccc(NC(=O)OCc2ccccc2)c(=O)n1CC(=O)NC(C(C)C)C(O)C(F)(F)F.
What is the InChIKey of benzyl N-[6-methyl-2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)amino]ethyl]-3-pyridinyl]carbamate?
The InChIKey is ANLVDJJXKKLCGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N3O5/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/h4-10,13,18-19,30H,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-2-hydroxy-4-methylpentan-3-yl)amino]ethyl]-3-pyridinyl]carbamate?
benzyl N-[6-methyl-2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)amino]ethyl]-3-pyridinyl]carbamate has a molecular weight of 469.46 g/mol, XLogP of 2.97, 8 rotatable bonds, 3 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-2-hydroxy-4-methylpentan-3-yl)amino]ethyl]-3-pyridinyl]carbamate is sourced from PubChem (CID 10027666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).