benzyl N-[6-(3,5-dimethoxyphenyl)-2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-3-pyridinyl]carbamate

C29H30F3N3O7 — CID 10371178

IUPACbenzyl N-[6-(3,5-dimethoxyphenyl)-2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-3-pyridinyl]carbamate
SMILESCOc1cc(OC)cc(-c2ccc(NC(=O)OCc3ccccc3)c(=O)n2CC(=O)NC(C(=O)C(F)(F)F)C(C)C)c1
InChIInChI=1S/C29H30F3N3O7/c1-17(2)25(26(37)29(30,31)32)34-24(36)15-35-23(19-12-20(40-3)14-21(13-19)41-4)11-10-22(27(35)38)33-28(39)42-16-18-8-6-5-7-9-18/h5-14,17,25H,15-16H2,1-4H3,(H,33,39)(H,34,36)
InChIKeyXQDJSTTYDXNWJG-UHFFFAOYSA-N
MW589.57 g/mol
LogP4.55
Rot. Bonds11

About benzyl N-[6-(3,5-dimethoxyphenyl)-2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-3-pyridinyl]carbamate

benzyl N-[6-(3,5-dimethoxyphenyl)-2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-3-pyridinyl]carbamate (PubChem CID 10371178) has the molecular formula C29H30F3N3O7 and a molecular weight of 589.57 g/mol. Its IUPAC name is benzyl N-[6-(3,5-dimethoxyphenyl)-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-(3,5-dimethoxyphenyl)-2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-3-pyridinyl]carbamate
PubChem CID10371178
Molecular FormulaC29H30F3N3O7
Molecular Weight589.57 g/mol
Exact Mass589.20
IUPAC Namebenzyl N-[6-(3,5-dimethoxyphenyl)-2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-3-pyridinyl]carbamate
SMILESCOc1cc(OC)cc(-c2ccc(NC(=O)OCc3ccccc3)c(=O)n2CC(=O)NC(C(=O)C(F)(F)F)C(C)C)c1
InChIInChI=1S/C29H30F3N3O7/c1-17(2)25(26(37)29(30,31)32)34-24(36)15-35-23(19-12-20(40-3)14-21(13-19)41-4)11-10-22(27(35)38)33-28(39)42-16-18-8-6-5-7-9-18/h5-14,17,25H,15-16H2,1-4H3,(H,33,39)(H,34,36)
InChIKeyXQDJSTTYDXNWJG-UHFFFAOYSA-N
XLogP4.55
TPSA124.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.57
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze benzyl N-[6-(3,5-dimethoxyphenyl)-2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-3-pyridinyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[6-(3,5-dimethoxyphenyl)-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-(3,5-dimethoxyphenyl)-2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-3-pyridinyl]carbamate (CID 10371178) is benzyl N-[6-(3,5-dimethoxyphenyl)-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-(3,5-dimethoxyphenyl)-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-(3,5-dimethoxyphenyl)-2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-3-pyridinyl]carbamate is COc1cc(OC)cc(-c2ccc(NC(=O)OCc3ccccc3)c(=O)n2CC(=O)NC(C(=O)C(F)(F)F)C(C)C)c1.
What is the InChIKey of benzyl N-[6-(3,5-dimethoxyphenyl)-2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-3-pyridinyl]carbamate?
The InChIKey is XQDJSTTYDXNWJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N3O7/c1-17(2)25(26(37)29(30,31)32)34-24(36)15-35-23(19-12-20(40-3)14-21(13-19)41-4)11-10-22(27(35)38)33-28(39)42-16-18-8-6-5-7-9-18/h5-14,17,25H,15-16H2,1-4H3,(H,33,39)(H,34,36).
What are the key properties of benzyl N-[6-(3,5-dimethoxyphenyl)-2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-3-pyridinyl]carbamate?
benzyl N-[6-(3,5-dimethoxyphenyl)-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 589.57 g/mol, XLogP of 4.55, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[6-(3,5-dimethoxyphenyl)-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 10371178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).