5-chloro-2,4-difluoro-N-[(2S)-1-[[4-(2-hydroxypropan-2-yloxy)-3,3-dimethylbutanoyl]amino]propan-2-yl]benzamide

C19H27ClF2N2O4 — CID 154967004

IUPAC5-chloro-2,4-difluoro-N-[(2S)-1-[[4-(2-hydroxypropan-2-yloxy)-3,3-dimethylbutanoyl]amino]propan-2-yl]benzamide
SMILESC[C@@H](CNC(=O)CC(C)(C)COC(C)(C)O)NC(=O)c1cc(Cl)c(F)cc1F
InChIInChI=1S/C19H27ClF2N2O4/c1-11(24-17(26)12-6-13(20)15(22)7-14(12)21)9-23-16(25)8-18(2,3)10-28-19(4,5)27/h6-7,11,27H,8-10H2,1-5H3,(H,23,25)(H,24,26)/t11-/m0/s1
InChIKeyLYZCJHCLPYCDMZ-NSHDSACASA-N
MW420.88 g/mol
LogP3.01
Rot. Bonds9

About 5-chloro-2,4-difluoro-N-[(2S)-1-[[4-(2-hydroxypropan-2-yloxy)-3,3-dimethylbutanoyl]amino]propan-2-yl]benzamide

5-chloro-2,4-difluoro-N-[(2S)-1-[[4-(2-hydroxypropan-2-yloxy)-3,3-dimethylbutanoyl]amino]propan-2-yl]benzamide (PubChem CID 154967004) has the molecular formula C19H27ClF2N2O4 and a molecular weight of 420.88 g/mol. Its IUPAC name is 5-chloro-2,4-difluoro-N-[(2S)-1-[[4-(2-hydroxypropan-2-yloxy)-3,3-dimethylbutanoyl]amino]propan-2-yl]benzamide.

Molecular Properties

Compound Name5-chloro-2,4-difluoro-N-[(2S)-1-[[4-(2-hydroxypropan-2-yloxy)-3,3-dimethylbutanoyl]amino]propan-2-yl]benzamide
PubChem CID154967004
Molecular FormulaC19H27ClF2N2O4
Molecular Weight420.88 g/mol
Exact Mass420.16
IUPAC Name5-chloro-2,4-difluoro-N-[(2S)-1-[[4-(2-hydroxypropan-2-yloxy)-3,3-dimethylbutanoyl]amino]propan-2-yl]benzamide
SMILESC[C@@H](CNC(=O)CC(C)(C)COC(C)(C)O)NC(=O)c1cc(Cl)c(F)cc1F
InChIInChI=1S/C19H27ClF2N2O4/c1-11(24-17(26)12-6-13(20)15(22)7-14(12)21)9-23-16(25)8-18(2,3)10-28-19(4,5)27/h6-7,11,27H,8-10H2,1-5H3,(H,23,25)(H,24,26)/t11-/m0/s1
InChIKeyLYZCJHCLPYCDMZ-NSHDSACASA-N
XLogP3.01
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.88
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2,4-difluoro-5-hydroxy-N-[(2S)-1-[[4-(2-hydroxypropan-2-yloxy)-3,3-dimethylbutanoyl]amino]propan-2-yl]benzamide
CID 154967005
2,5-difluoro-N-[(2S)-1-[[4-(2-hydroxypropan-2-yloxy)-3,3-dimethylbutanoyl]amino]propan-2-yl]benzamide
CID 154966978
5-cyano-2-fluoro-N-[1-[[4-(2-hydroxypropan-2-yloxy)-3,3-dimethylbutanoyl]amino]propan-2-yl]benzamide
CID 154966981
4-chloro-2,5-difluoro-N-(2-methylpropyl)benzamide
CID 82772630
4-chloro-2,5-difluoro-N-(1,1,1-trifluoropropan-2-yl)benzamide
CID 175078234
4-chloro-2,5-difluoro-N-(2-hydroxypropyl)benzamide
CID 82771930
N-(3-bromo-2,2-dimethylpropyl)-4-chloro-2,5-difluorobenzamide
CID 82773293
4-[(4-chloro-2,5-difluorobenzoyl)amino]-3-methylbutanoic acid
CID 82782525
N-[(2S)-1-amino-1-oxopropan-2-yl]-4-chloro-2,5-difluorobenzamide
CID 86785546
2,4-dichloro-5-fluoro-N-[(2S)-1-methoxypropan-2-yl]benzamide
CID 30481632
4-chloro-2,5-difluoro-N-(2-hydroxy-4-methoxy-2-methylbutyl)benzamide
CID 103873644
4-chloro-2-fluoro-N-(4-methylpentan-2-yl)-5-sulfamoylbenzamide
CID 65387595

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2,4-difluoro-N-[(2S)-1-[[4-(2-hydroxypropan-2-yloxy)-3,3-dimethylbutanoyl]amino]propan-2-yl]benzamide?
The IUPAC name of 5-chloro-2,4-difluoro-N-[(2S)-1-[[4-(2-hydroxypropan-2-yloxy)-3,3-dimethylbutanoyl]amino]propan-2-yl]benzamide (CID 154967004) is 5-chloro-2,4-difluoro-N-[(2S)-1-[[4-(2-hydroxypropan-2-yloxy)-3,3-dimethylbutanoyl]amino]propan-2-yl]benzamide.
What is the SMILES notation for 5-chloro-2,4-difluoro-N-[(2S)-1-[[4-(2-hydroxypropan-2-yloxy)-3,3-dimethylbutanoyl]amino]propan-2-yl]benzamide?
The canonical SMILES for 5-chloro-2,4-difluoro-N-[(2S)-1-[[4-(2-hydroxypropan-2-yloxy)-3,3-dimethylbutanoyl]amino]propan-2-yl]benzamide is C[C@@H](CNC(=O)CC(C)(C)COC(C)(C)O)NC(=O)c1cc(Cl)c(F)cc1F.
What is the InChIKey of 5-chloro-2,4-difluoro-N-[(2S)-1-[[4-(2-hydroxypropan-2-yloxy)-3,3-dimethylbutanoyl]amino]propan-2-yl]benzamide?
The InChIKey is LYZCJHCLPYCDMZ-NSHDSACASA-N. The full InChI is InChI=1S/C19H27ClF2N2O4/c1-11(24-17(26)12-6-13(20)15(22)7-14(12)21)9-23-16(25)8-18(2,3)10-28-19(4,5)27/h6-7,11,27H,8-10H2,1-5H3,(H,23,25)(H,24,26)/t11-/m0/s1.
What are the key properties of 5-chloro-2,4-difluoro-N-[(2S)-1-[[4-(2-hydroxypropan-2-yloxy)-3,3-dimethylbutanoyl]amino]propan-2-yl]benzamide?
5-chloro-2,4-difluoro-N-[(2S)-1-[[4-(2-hydroxypropan-2-yloxy)-3,3-dimethylbutanoyl]amino]propan-2-yl]benzamide has a molecular weight of 420.88 g/mol, XLogP of 3.01, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2,4-difluoro-N-[(2S)-1-[[4-(2-hydroxypropan-2-yloxy)-3,3-dimethylbutanoyl]amino]propan-2-yl]benzamide is sourced from PubChem (CID 154967004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).