4-chloro-2,5-difluoro-N-[2-[[(1R)-1-[6-(2-hydroxyethyl)-1,3,6,2-dioxazaborocan-2-yl]-3-methylbutyl]amino]-2-oxoethyl]benzamide

C20H29BClF2N3O5 — CID 145402772

IUPAC4-chloro-2,5-difluoro-N-[2-[[(1R)-1-[6-(2-hydroxyethyl)-1,3,6,2-dioxazaborocan-2-yl]-3-methylbutyl]amino]-2-oxoethyl]benzamide
SMILESCC(C)C[C@H](NC(=O)CNC(=O)c1cc(F)c(Cl)cc1F)B1OCCN(CCO)CCO1
InChIInChI=1S/C20H29BClF2N3O5/c1-13(2)9-18(21-31-7-4-27(3-6-28)5-8-32-21)26-19(29)12-25-20(30)14-10-17(24)15(22)11-16(14)23/h10-11,13,18,28H,3-9,12H2,1-2H3,(H,25,30)(H,26,29)/t18-/m0/s1
InChIKeyDTTSKCDPBXYPMF-SFHVURJKSA-N
MW475.73 g/mol
LogP1.25
Rot. Bonds9

About 4-chloro-2,5-difluoro-N-[2-[[(1R)-1-[6-(2-hydroxyethyl)-1,3,6,2-dioxazaborocan-2-yl]-3-methylbutyl]amino]-2-oxoethyl]benzamide

4-chloro-2,5-difluoro-N-[2-[[(1R)-1-[6-(2-hydroxyethyl)-1,3,6,2-dioxazaborocan-2-yl]-3-methylbutyl]amino]-2-oxoethyl]benzamide (PubChem CID 145402772) has the molecular formula C20H29BClF2N3O5 and a molecular weight of 475.73 g/mol. Its IUPAC name is 4-chloro-2,5-difluoro-N-[2-[[(1R)-1-[6-(2-hydroxyethyl)-1,3,6,2-dioxazaborocan-2-yl]-3-methylbutyl]amino]-2-oxoethyl]benzamide.

Molecular Properties

Compound Name4-chloro-2,5-difluoro-N-[2-[[(1R)-1-[6-(2-hydroxyethyl)-1,3,6,2-dioxazaborocan-2-yl]-3-methylbutyl]amino]-2-oxoethyl]benzamide
PubChem CID145402772
Molecular FormulaC20H29BClF2N3O5
Molecular Weight475.73 g/mol
Exact Mass475.19
IUPAC Name4-chloro-2,5-difluoro-N-[2-[[(1R)-1-[6-(2-hydroxyethyl)-1,3,6,2-dioxazaborocan-2-yl]-3-methylbutyl]amino]-2-oxoethyl]benzamide
SMILESCC(C)C[C@H](NC(=O)CNC(=O)c1cc(F)c(Cl)cc1F)B1OCCN(CCO)CCO1
InChIInChI=1S/C20H29BClF2N3O5/c1-13(2)9-18(21-31-7-4-27(3-6-28)5-8-32-21)26-19(29)12-25-20(30)14-10-17(24)15(22)11-16(14)23/h10-11,13,18,28H,3-9,12H2,1-2H3,(H,25,30)(H,26,29)/t18-/m0/s1
InChIKeyDTTSKCDPBXYPMF-SFHVURJKSA-N
XLogP1.25
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.73
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 4-chloro-2,5-difluoro-N-[2-[[(1R)-1-[6-(2-hydroxyethyl)-1,3,6,2-dioxazaborocan-2-yl]-3-methylbutyl]amino]-2-oxoethyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-bromo-6-chloro-2-fluoro-N-[2-[[(1R)-3-methyl-1-(6-methyl-1,3,6,2-dioxazaborocan-2-yl)butyl]amino]-2-oxoethyl]benzamide
CID 145402701
3-bromo-2,6-dichloro-N-[2-[[(1R)-3-methyl-1-(6-methyl-1,3,6,2-dioxazaborocan-2-yl)butyl]amino]-2-oxoethyl]benzamide
CID 145402753
4-chloro-2,5-difluoro-N-(2-methylpropyl)benzamide
CID 82772630
3-bromo-2,6-dichloro-N-[(2S)-1-[[(1R)-1-[6-(2-hydroxyethyl)-1,3,6,2-dioxazaborocan-2-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 145402704
2,5-dibromo-N-[2-[[(1R)-1-(1,3,6,2-dioxazaboronan-2-yl)-3-methylbutyl]amino]-2-oxoethyl]benzamide;2,5-dibromo-N-[2-[[(1R)-3-methyl-1-(6-methyl-1,3,6,2-dioxazaborocan-2-yl)butyl]amino]-2-oxoethyl]benzamide
CID 145402744
4-chloro-2,5-difluoro-N-(2-oxopropyl)benzamide
CID 82772458
2,5-dibromo-N-[2-[[(1R)-1-(1,3,7,2-dioxazaborecan-2-yl)-3-methylbutyl]amino]-2-oxoethyl]benzamide
CID 145402645
2,5-dichloro-N-[2-[[(1R)-1-[(5S,7R)-5,7-dimethyl-4,8-dioxo-1,3,6,2-trioxaborocan-2-yl]-3-methylbutyl]amino]-2-oxoethyl]benzamide
CID 140759178
4-chloro-2,5-difluoro-N-(2-hydroxypropyl)benzamide
CID 82771930
2,5-dichloro-N-[2-[[(1R)-1-[(5S,7R)-5,7-dimethyl-4-oxo-1,3,6,2-dioxathiaborocan-2-yl]-3-methylbutyl]amino]-2-oxoethyl]benzamide
CID 140759242
4-[(4-chloro-2,5-difluorobenzoyl)amino]-3-methylbutanoic acid
CID 82782525
2,4-dichloro-5-fluoro-N-[2-(2-hydroxyethyl)-4-methylpentyl]benzamide
CID 111662542

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2,5-difluoro-N-[2-[[(1R)-1-[6-(2-hydroxyethyl)-1,3,6,2-dioxazaborocan-2-yl]-3-methylbutyl]amino]-2-oxoethyl]benzamide?
The IUPAC name of 4-chloro-2,5-difluoro-N-[2-[[(1R)-1-[6-(2-hydroxyethyl)-1,3,6,2-dioxazaborocan-2-yl]-3-methylbutyl]amino]-2-oxoethyl]benzamide (CID 145402772) is 4-chloro-2,5-difluoro-N-[2-[[(1R)-1-[6-(2-hydroxyethyl)-1,3,6,2-dioxazaborocan-2-yl]-3-methylbutyl]amino]-2-oxoethyl]benzamide.
What is the SMILES notation for 4-chloro-2,5-difluoro-N-[2-[[(1R)-1-[6-(2-hydroxyethyl)-1,3,6,2-dioxazaborocan-2-yl]-3-methylbutyl]amino]-2-oxoethyl]benzamide?
The canonical SMILES for 4-chloro-2,5-difluoro-N-[2-[[(1R)-1-[6-(2-hydroxyethyl)-1,3,6,2-dioxazaborocan-2-yl]-3-methylbutyl]amino]-2-oxoethyl]benzamide is CC(C)C[C@H](NC(=O)CNC(=O)c1cc(F)c(Cl)cc1F)B1OCCN(CCO)CCO1.
What is the InChIKey of 4-chloro-2,5-difluoro-N-[2-[[(1R)-1-[6-(2-hydroxyethyl)-1,3,6,2-dioxazaborocan-2-yl]-3-methylbutyl]amino]-2-oxoethyl]benzamide?
The InChIKey is DTTSKCDPBXYPMF-SFHVURJKSA-N. The full InChI is InChI=1S/C20H29BClF2N3O5/c1-13(2)9-18(21-31-7-4-27(3-6-28)5-8-32-21)26-19(29)12-25-20(30)14-10-17(24)15(22)11-16(14)23/h10-11,13,18,28H,3-9,12H2,1-2H3,(H,25,30)(H,26,29)/t18-/m0/s1.
What are the key properties of 4-chloro-2,5-difluoro-N-[2-[[(1R)-1-[6-(2-hydroxyethyl)-1,3,6,2-dioxazaborocan-2-yl]-3-methylbutyl]amino]-2-oxoethyl]benzamide?
4-chloro-2,5-difluoro-N-[2-[[(1R)-1-[6-(2-hydroxyethyl)-1,3,6,2-dioxazaborocan-2-yl]-3-methylbutyl]amino]-2-oxoethyl]benzamide has a molecular weight of 475.73 g/mol, XLogP of 1.25, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2,5-difluoro-N-[2-[[(1R)-1-[6-(2-hydroxyethyl)-1,3,6,2-dioxazaborocan-2-yl]-3-methylbutyl]amino]-2-oxoethyl]benzamide is sourced from PubChem (CID 145402772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).