benzyl N-[4-methyl-1-oxo-1-[(4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)amino]pentan-2-yl]carbamate

C24H27F3N2O4 — CID 75029329

IUPACbenzyl N-[4-methyl-1-oxo-1-[(4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)amino]pentan-2-yl]carbamate
SMILESCC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(F)(F)F
InChIInChI=1S/C24H27F3N2O4/c1-16(2)13-20(29-23(32)33-15-18-11-7-4-8-12-18)22(31)28-19(21(30)24(25,26)27)14-17-9-5-3-6-10-17/h3-12,16,19-20H,13-15H2,1-2H3,(H,28,31)(H,29,32)
InChIKeyBSABALWHQCEFNU-UHFFFAOYSA-N
MW464.48 g/mol
LogP4.19
Rot. Bonds10

About benzyl N-[4-methyl-1-oxo-1-[(4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)amino]pentan-2-yl]carbamate

benzyl N-[4-methyl-1-oxo-1-[(4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)amino]pentan-2-yl]carbamate (PubChem CID 75029329) has the molecular formula C24H27F3N2O4 and a molecular weight of 464.48 g/mol. Its IUPAC name is benzyl N-[4-methyl-1-oxo-1-[(4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)amino]pentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-methyl-1-oxo-1-[(4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)amino]pentan-2-yl]carbamate
PubChem CID75029329
Molecular FormulaC24H27F3N2O4
Molecular Weight464.48 g/mol
Exact Mass464.19
IUPAC Namebenzyl N-[4-methyl-1-oxo-1-[(4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)amino]pentan-2-yl]carbamate
SMILESCC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(F)(F)F
InChIInChI=1S/C24H27F3N2O4/c1-16(2)13-20(29-23(32)33-15-18-11-7-4-8-12-18)22(31)28-19(21(30)24(25,26)27)14-17-9-5-3-6-10-17/h3-12,16,19-20H,13-15H2,1-2H3,(H,28,31)(H,29,32)
InChIKeyBSABALWHQCEFNU-UHFFFAOYSA-N
XLogP4.19
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.48
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

CID 462382
CID 462382
CID 72430
CID 72430
CID 73364
CID 73364
CID 99625
CID 99625
CID 122019
CID 122019
CID 155664
CID 155664
CID 5497171
CID 5497171
CID 9871747
CID 9871747
CID 70878
CID 70878
CID 9868928
CID 9868928
CID 490002
CID 490002
CID 444425
CID 444425

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-methyl-1-oxo-1-[(4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)amino]pentan-2-yl]carbamate?
The IUPAC name of benzyl N-[4-methyl-1-oxo-1-[(4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)amino]pentan-2-yl]carbamate (CID 75029329) is benzyl N-[4-methyl-1-oxo-1-[(4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)amino]pentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[4-methyl-1-oxo-1-[(4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)amino]pentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[4-methyl-1-oxo-1-[(4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)amino]pentan-2-yl]carbamate is CC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(F)(F)F.
What is the InChIKey of benzyl N-[4-methyl-1-oxo-1-[(4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)amino]pentan-2-yl]carbamate?
The InChIKey is BSABALWHQCEFNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N2O4/c1-16(2)13-20(29-23(32)33-15-18-11-7-4-8-12-18)22(31)28-19(21(30)24(25,26)27)14-17-9-5-3-6-10-17/h3-12,16,19-20H,13-15H2,1-2H3,(H,28,31)(H,29,32).
What are the key properties of benzyl N-[4-methyl-1-oxo-1-[(4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)amino]pentan-2-yl]carbamate?
benzyl N-[4-methyl-1-oxo-1-[(4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)amino]pentan-2-yl]carbamate has a molecular weight of 464.48 g/mol, XLogP of 4.19, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-methyl-1-oxo-1-[(4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)amino]pentan-2-yl]carbamate is sourced from PubChem (CID 75029329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).