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

C27H27ClF3N3O5 — CID 10257353

IUPACbenzyl N-[6-(2-chlorophenyl)-2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-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/C27H27ClF3N3O5/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/h3-13,16,23-24,36H,14-15H2,1-2H3,(H,32,38)(H,33,35)
InChIKeyWTLPVWCGDDMODY-UHFFFAOYSA-N
MW565.98 g/mol
LogP4.98
Rot. Bonds9

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

benzyl N-[6-(2-chlorophenyl)-2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)amino]ethyl]-3-pyridinyl]carbamate (PubChem CID 10257353) has the molecular formula C27H27ClF3N3O5 and a molecular weight of 565.98 g/mol. Its IUPAC name is benzyl N-[6-(2-chlorophenyl)-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-(2-chlorophenyl)-2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)amino]ethyl]-3-pyridinyl]carbamate
PubChem CID10257353
Molecular FormulaC27H27ClF3N3O5
Molecular Weight565.98 g/mol
Exact Mass565.16
IUPAC Namebenzyl N-[6-(2-chlorophenyl)-2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-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/C27H27ClF3N3O5/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/h3-13,16,23-24,36H,14-15H2,1-2H3,(H,32,38)(H,33,35)
InChIKeyWTLPVWCGDDMODY-UHFFFAOYSA-N
XLogP4.98
TPSA109.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.98
LogP ≤ 54.98
H-Bond Donors ≤ 53
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-2-hydroxy-4-methylpentan-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-2-hydroxy-4-methylpentan-3-yl)amino]ethyl]-3-pyridinyl]carbamate (CID 10257353) is benzyl N-[6-(2-chlorophenyl)-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-(2-chlorophenyl)-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-(2-chlorophenyl)-2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-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-2-hydroxy-4-methylpentan-3-yl)amino]ethyl]-3-pyridinyl]carbamate?
The InChIKey is WTLPVWCGDDMODY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClF3N3O5/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/h3-13,16,23-24,36H,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-2-hydroxy-4-methylpentan-3-yl)amino]ethyl]-3-pyridinyl]carbamate?
benzyl N-[6-(2-chlorophenyl)-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 565.98 g/mol, XLogP of 4.98, 9 rotatable bonds, 3 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-2-hydroxy-4-methylpentan-3-yl)amino]ethyl]-3-pyridinyl]carbamate is sourced from PubChem (CID 10257353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).