4-[2-[15-chloro-16-fluoro-4-oxo-10-(trifluoromethyl)-9-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl]butanoylamino]benzamide

C26H22ClF4N3O4 — CID 154954476

IUPAC4-[2-[15-chloro-16-fluoro-4-oxo-10-(trifluoromethyl)-9-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl]butanoylamino]benzamide
SMILESCCC(C(=O)Nc1ccc(C(N)=O)cc1)n1cc2c(cc1=O)-c1c(ccc(Cl)c1F)CC(C(F)(F)F)OC2
InChIInChI=1S/C26H22ClF4N3O4/c1-2-19(25(37)33-16-6-3-13(4-7-16)24(32)36)34-11-15-12-38-20(26(29,30)31)9-14-5-8-18(27)23(28)22(14)17(15)10-21(34)35/h3-8,10-11,19-20H,2,9,12H2,1H3,(H2,32,36)(H,33,37)
InChIKeyWDCBLVDZWUMEEQ-UHFFFAOYSA-N
MW551.92 g/mol
LogP5.00
Rot. Bonds5

About 4-[2-[15-chloro-16-fluoro-4-oxo-10-(trifluoromethyl)-9-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl]butanoylamino]benzamide

4-[2-[15-chloro-16-fluoro-4-oxo-10-(trifluoromethyl)-9-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl]butanoylamino]benzamide (PubChem CID 154954476) has the molecular formula C26H22ClF4N3O4 and a molecular weight of 551.92 g/mol. Its IUPAC name is 4-[2-[15-chloro-16-fluoro-4-oxo-10-(trifluoromethyl)-9-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl]butanoylamino]benzamide.

Molecular Properties

Compound Name4-[2-[15-chloro-16-fluoro-4-oxo-10-(trifluoromethyl)-9-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl]butanoylamino]benzamide
PubChem CID154954476
Molecular FormulaC26H22ClF4N3O4
Molecular Weight551.92 g/mol
Exact Mass551.12
IUPAC Name4-[2-[15-chloro-16-fluoro-4-oxo-10-(trifluoromethyl)-9-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl]butanoylamino]benzamide
SMILESCCC(C(=O)Nc1ccc(C(N)=O)cc1)n1cc2c(cc1=O)-c1c(ccc(Cl)c1F)CC(C(F)(F)F)OC2
InChIInChI=1S/C26H22ClF4N3O4/c1-2-19(25(37)33-16-6-3-13(4-7-16)24(32)36)34-11-15-12-38-20(26(29,30)31)9-14-5-8-18(27)23(28)22(14)17(15)10-21(34)35/h3-8,10-11,19-20H,2,9,12H2,1H3,(H2,32,36)(H,33,37)
InChIKeyWDCBLVDZWUMEEQ-UHFFFAOYSA-N
XLogP5.00
TPSA103.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.92
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[2-[15-chloro-16-fluoro-4-oxo-10-(trifluoromethyl)-9-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl]butanoylamino]benzamide with MolForge

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Launch Full Analysis

Related Compounds

4-[[2-(15-chloro-16-fluoro-10-methyl-4-oxo-9-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl)-4-methoxypentanoyl]amino]benzamide
CID 154954301
tert-butyl (4S)-2-[(10S)-15-chloro-4-oxo-10-(trifluoromethyl)-9-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl]-4-methoxypentanoate
CID 147185011
4-[2-(15-chloro-9,10-dimethyl-4-oxo-8-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl)butanoylamino]-2-fluorobenzamide
CID 154962421
tert-butyl 4-[2-[4-[5-chloro-2-(difluoromethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]benzoate
CID 118877957
4-[(3S,5R)-3-[(10R)-15-chloro-10-methyl-4-oxo-9-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl]-6,6-difluoro-5-methoxy-2-oxohexyl]benzamide
CID 165032878
4-[[2-[4-[5-chloro-2-(2-cyclopropylacetyl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]benzamide
CID 154959596
2-[4-(6-acetyl-3-chloro-2-fluorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-cyclobutyl-N-(4-formylphenyl)propanamide
CID 142296000
N-(4-carbamothioylphenyl)-2-(5-methyl-2-oxo-1-pyridinyl)butanamide
CID 82032016
4-[3-[15-chloro-10-(hydroxymethyl)-4-oxo-9-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl]-4-[(2R)-1,4-dioxan-2-yl]-2-oxobutyl]benzamide
CID 164984803
4-[[(2S)-2-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoyl]amino]-2-fluoro-N-(oxolan-2-yl)benzamide
CID 155669516
4-[[(2S)-2-(3-chloro-4-fluorophenoxy)propanoyl]amino]benzamide
CID 7751173
ethyl 4-[[2-[4-[5-chloro-2-(difluoromethoxy)phenyl]-5-methyl-2-oxo-1-pyridinyl]-4-[(2-methylpropan-2-yl)oxy]butanoyl]amino]benzoate
CID 163989819

Frequently Asked Questions

What is the IUPAC name of 4-[2-[15-chloro-16-fluoro-4-oxo-10-(trifluoromethyl)-9-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl]butanoylamino]benzamide?
The IUPAC name of 4-[2-[15-chloro-16-fluoro-4-oxo-10-(trifluoromethyl)-9-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl]butanoylamino]benzamide (CID 154954476) is 4-[2-[15-chloro-16-fluoro-4-oxo-10-(trifluoromethyl)-9-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl]butanoylamino]benzamide.
What is the SMILES notation for 4-[2-[15-chloro-16-fluoro-4-oxo-10-(trifluoromethyl)-9-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl]butanoylamino]benzamide?
The canonical SMILES for 4-[2-[15-chloro-16-fluoro-4-oxo-10-(trifluoromethyl)-9-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl]butanoylamino]benzamide is CCC(C(=O)Nc1ccc(C(N)=O)cc1)n1cc2c(cc1=O)-c1c(ccc(Cl)c1F)CC(C(F)(F)F)OC2.
What is the InChIKey of 4-[2-[15-chloro-16-fluoro-4-oxo-10-(trifluoromethyl)-9-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl]butanoylamino]benzamide?
The InChIKey is WDCBLVDZWUMEEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClF4N3O4/c1-2-19(25(37)33-16-6-3-13(4-7-16)24(32)36)34-11-15-12-38-20(26(29,30)31)9-14-5-8-18(27)23(28)22(14)17(15)10-21(34)35/h3-8,10-11,19-20H,2,9,12H2,1H3,(H2,32,36)(H,33,37).
What are the key properties of 4-[2-[15-chloro-16-fluoro-4-oxo-10-(trifluoromethyl)-9-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl]butanoylamino]benzamide?
4-[2-[15-chloro-16-fluoro-4-oxo-10-(trifluoromethyl)-9-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl]butanoylamino]benzamide has a molecular weight of 551.92 g/mol, XLogP of 5.00, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[15-chloro-16-fluoro-4-oxo-10-(trifluoromethyl)-9-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl]butanoylamino]benzamide is sourced from PubChem (CID 154954476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).