5-chloro-2-[[(1R)-2,2-difluorocyclopropanecarbonyl]amino]-N-[(3S)-6,6-difluoro-1-(methylamino)-1,2-dioxoheptan-3-yl]benzamide

C19H20ClF4N3O4 — CID 171845282

IUPAC5-chloro-2-[[(1R)-2,2-difluorocyclopropanecarbonyl]amino]-N-[(3S)-6,6-difluoro-1-(methylamino)-1,2-dioxoheptan-3-yl]benzamide
SMILESCNC(=O)C(=O)[C@H](CCC(C)(F)F)NC(=O)c1cc(Cl)ccc1NC(=O)[C@H]1CC1(F)F
InChIInChI=1S/C19H20ClF4N3O4/c1-18(21,22)6-5-13(14(28)17(31)25-2)27-15(29)10-7-9(20)3-4-12(10)26-16(30)11-8-19(11,23)24/h3-4,7,11,13H,5-6,8H2,1-2H3,(H,25,31)(H,26,30)(H,27,29)/t11-,13+/m1/s1
InChIKeyNCLYGIYCNAPMBD-YPMHNXCESA-N
MW465.83 g/mol
LogP2.78
Rot. Bonds9

About 5-chloro-2-[[(1R)-2,2-difluorocyclopropanecarbonyl]amino]-N-[(3S)-6,6-difluoro-1-(methylamino)-1,2-dioxoheptan-3-yl]benzamide

5-chloro-2-[[(1R)-2,2-difluorocyclopropanecarbonyl]amino]-N-[(3S)-6,6-difluoro-1-(methylamino)-1,2-dioxoheptan-3-yl]benzamide (PubChem CID 171845282) has the molecular formula C19H20ClF4N3O4 and a molecular weight of 465.83 g/mol. Its IUPAC name is 5-chloro-2-[[(1R)-2,2-difluorocyclopropanecarbonyl]amino]-N-[(3S)-6,6-difluoro-1-(methylamino)-1,2-dioxoheptan-3-yl]benzamide.

Molecular Properties

Compound Name5-chloro-2-[[(1R)-2,2-difluorocyclopropanecarbonyl]amino]-N-[(3S)-6,6-difluoro-1-(methylamino)-1,2-dioxoheptan-3-yl]benzamide
PubChem CID171845282
Molecular FormulaC19H20ClF4N3O4
Molecular Weight465.83 g/mol
Exact Mass465.11
IUPAC Name5-chloro-2-[[(1R)-2,2-difluorocyclopropanecarbonyl]amino]-N-[(3S)-6,6-difluoro-1-(methylamino)-1,2-dioxoheptan-3-yl]benzamide
SMILESCNC(=O)C(=O)[C@H](CCC(C)(F)F)NC(=O)c1cc(Cl)ccc1NC(=O)[C@H]1CC1(F)F
InChIInChI=1S/C19H20ClF4N3O4/c1-18(21,22)6-5-13(14(28)17(31)25-2)27-15(29)10-7-9(20)3-4-12(10)26-16(30)11-8-19(11,23)24/h3-4,7,11,13H,5-6,8H2,1-2H3,(H,25,31)(H,26,30)(H,27,29)/t11-,13+/m1/s1
InChIKeyNCLYGIYCNAPMBD-YPMHNXCESA-N
XLogP2.78
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.83
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-chloro-2-[[(1R)-2,2-difluorocyclopropanecarbonyl]amino]-N-[(3S)-6,6-difluoro-1-(methylamino)-1,2-dioxoheptan-3-yl]benzamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[[(1R)-2,2-difluorocyclopropanecarbonyl]amino]-N-[(3S)-6,6-difluoro-1-(methylamino)-1,2-dioxoheptan-3-yl]benzamide?
The IUPAC name of 5-chloro-2-[[(1R)-2,2-difluorocyclopropanecarbonyl]amino]-N-[(3S)-6,6-difluoro-1-(methylamino)-1,2-dioxoheptan-3-yl]benzamide (CID 171845282) is 5-chloro-2-[[(1R)-2,2-difluorocyclopropanecarbonyl]amino]-N-[(3S)-6,6-difluoro-1-(methylamino)-1,2-dioxoheptan-3-yl]benzamide.
What is the SMILES notation for 5-chloro-2-[[(1R)-2,2-difluorocyclopropanecarbonyl]amino]-N-[(3S)-6,6-difluoro-1-(methylamino)-1,2-dioxoheptan-3-yl]benzamide?
The canonical SMILES for 5-chloro-2-[[(1R)-2,2-difluorocyclopropanecarbonyl]amino]-N-[(3S)-6,6-difluoro-1-(methylamino)-1,2-dioxoheptan-3-yl]benzamide is CNC(=O)C(=O)[C@H](CCC(C)(F)F)NC(=O)c1cc(Cl)ccc1NC(=O)[C@H]1CC1(F)F.
What is the InChIKey of 5-chloro-2-[[(1R)-2,2-difluorocyclopropanecarbonyl]amino]-N-[(3S)-6,6-difluoro-1-(methylamino)-1,2-dioxoheptan-3-yl]benzamide?
The InChIKey is NCLYGIYCNAPMBD-YPMHNXCESA-N. The full InChI is InChI=1S/C19H20ClF4N3O4/c1-18(21,22)6-5-13(14(28)17(31)25-2)27-15(29)10-7-9(20)3-4-12(10)26-16(30)11-8-19(11,23)24/h3-4,7,11,13H,5-6,8H2,1-2H3,(H,25,31)(H,26,30)(H,27,29)/t11-,13+/m1/s1.
What are the key properties of 5-chloro-2-[[(1R)-2,2-difluorocyclopropanecarbonyl]amino]-N-[(3S)-6,6-difluoro-1-(methylamino)-1,2-dioxoheptan-3-yl]benzamide?
5-chloro-2-[[(1R)-2,2-difluorocyclopropanecarbonyl]amino]-N-[(3S)-6,6-difluoro-1-(methylamino)-1,2-dioxoheptan-3-yl]benzamide has a molecular weight of 465.83 g/mol, XLogP of 2.78, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[[(1R)-2,2-difluorocyclopropanecarbonyl]amino]-N-[(3S)-6,6-difluoro-1-(methylamino)-1,2-dioxoheptan-3-yl]benzamide is sourced from PubChem (CID 171845282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).