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

C27H25ClF3N3O5 — CID 10460522

IUPACbenzyl N-[6-(2-chlorophenyl)-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(-c2ccccc2Cl)ccc(NC(=O)OCc2ccccc2)c1=O)C(=O)C(F)(F)F
InChIInChI=1S/C27H25ClF3N3O5/c1-16(2)23(24(36)27(29,30)31)33-22(35)14-34-21(18-10-6-7-11-19(18)28)13-12-20(25(34)37)32-26(38)39-15-17-8-4-3-5-9-17/h3-13,16,23H,14-15H2,1-2H3,(H,32,38)(H,33,35)
InChIKeyQUSDITZWJZYKIX-UHFFFAOYSA-N
MW563.96 g/mol
LogP5.19
Rot. Bonds9

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

benzyl N-[6-(2-chlorophenyl)-2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-3-pyridinyl]carbamate (PubChem CID 10460522) has the molecular formula C27H25ClF3N3O5 and a molecular weight of 563.96 g/mol. Its IUPAC name is benzyl N-[6-(2-chlorophenyl)-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-(2-chlorophenyl)-2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-3-pyridinyl]carbamate
PubChem CID10460522
Molecular FormulaC27H25ClF3N3O5
Molecular Weight563.96 g/mol
Exact Mass563.14
IUPAC Namebenzyl N-[6-(2-chlorophenyl)-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(-c2ccccc2Cl)ccc(NC(=O)OCc2ccccc2)c1=O)C(=O)C(F)(F)F
InChIInChI=1S/C27H25ClF3N3O5/c1-16(2)23(24(36)27(29,30)31)33-22(35)14-34-21(18-10-6-7-11-19(18)28)13-12-20(25(34)37)32-26(38)39-15-17-8-4-3-5-9-17/h3-13,16,23H,14-15H2,1-2H3,(H,32,38)(H,33,35)
InChIKeyQUSDITZWJZYKIX-UHFFFAOYSA-N
XLogP5.19
TPSA106.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.96
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[6-(2-chlorophenyl)-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-(2-chlorophenyl)-2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-3-pyridinyl]carbamate (CID 10460522) is benzyl N-[6-(2-chlorophenyl)-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-(2-chlorophenyl)-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-(2-chlorophenyl)-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(-c2ccccc2Cl)ccc(NC(=O)OCc2ccccc2)c1=O)C(=O)C(F)(F)F.
What is the InChIKey of benzyl N-[6-(2-chlorophenyl)-2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-3-pyridinyl]carbamate?
The InChIKey is QUSDITZWJZYKIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClF3N3O5/c1-16(2)23(24(36)27(29,30)31)33-22(35)14-34-21(18-10-6-7-11-19(18)28)13-12-20(25(34)37)32-26(38)39-15-17-8-4-3-5-9-17/h3-13,16,23H,14-15H2,1-2H3,(H,32,38)(H,33,35).
What are the key properties of benzyl N-[6-(2-chlorophenyl)-2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-3-pyridinyl]carbamate?
benzyl N-[6-(2-chlorophenyl)-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 563.96 g/mol, XLogP of 5.19, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[6-(2-chlorophenyl)-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 10460522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).