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

C19H24ClF2N3O4 — CID 171845332

IUPAC5-chloro-N-[(3S)-6,6-difluoro-1-(methylamino)-1,2-dioxoheptan-3-yl]-2-(2-methylpropanoylamino)benzamide
SMILESCNC(=O)C(=O)[C@H](CCC(C)(F)F)NC(=O)c1cc(Cl)ccc1NC(=O)C(C)C
InChIInChI=1S/C19H24ClF2N3O4/c1-10(2)16(27)24-13-6-5-11(20)9-12(13)17(28)25-14(7-8-19(3,21)22)15(26)18(29)23-4/h5-6,9-10,14H,7-8H2,1-4H3,(H,23,29)(H,24,27)(H,25,28)/t14-/m0/s1
InChIKeyCTOLZYUZKUNJRQ-AWEZNQCLSA-N
MW431.87 g/mol
LogP2.78
Rot. Bonds9

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

5-chloro-N-[(3S)-6,6-difluoro-1-(methylamino)-1,2-dioxoheptan-3-yl]-2-(2-methylpropanoylamino)benzamide (PubChem CID 171845332) has the molecular formula C19H24ClF2N3O4 and a molecular weight of 431.87 g/mol. Its IUPAC name is 5-chloro-N-[(3S)-6,6-difluoro-1-(methylamino)-1,2-dioxoheptan-3-yl]-2-(2-methylpropanoylamino)benzamide.

Molecular Properties

Compound Name5-chloro-N-[(3S)-6,6-difluoro-1-(methylamino)-1,2-dioxoheptan-3-yl]-2-(2-methylpropanoylamino)benzamide
PubChem CID171845332
Molecular FormulaC19H24ClF2N3O4
Molecular Weight431.87 g/mol
Exact Mass431.14
IUPAC Name5-chloro-N-[(3S)-6,6-difluoro-1-(methylamino)-1,2-dioxoheptan-3-yl]-2-(2-methylpropanoylamino)benzamide
SMILESCNC(=O)C(=O)[C@H](CCC(C)(F)F)NC(=O)c1cc(Cl)ccc1NC(=O)C(C)C
InChIInChI=1S/C19H24ClF2N3O4/c1-10(2)16(27)24-13-6-5-11(20)9-12(13)17(28)25-14(7-8-19(3,21)22)15(26)18(29)23-4/h5-6,9-10,14H,7-8H2,1-4H3,(H,23,29)(H,24,27)(H,25,28)/t14-/m0/s1
InChIKeyCTOLZYUZKUNJRQ-AWEZNQCLSA-N
XLogP2.78
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.87
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-[[(1R)-2,2-difluorocyclopropanecarbonyl]amino]-N-[(3S)-6,6-difluoro-1-(methylamino)-1,2-dioxoheptan-3-yl]benzamide
CID 171845282
methyl N-[4-chloro-2-[[(3S)-6-fluoro-1-(methylamino)-1,2-dioxoheptan-3-yl]carbamoyl]phenyl]carbamate
CID 171845358
5-chloro-N-methyl-2-[[2-methyl-3-(methylamino)propanoyl]amino]benzamide;hydrochloride
CID 119713991
5-chloro-2-[[4-fluoro-2-(fluoromethyl)butanoyl]amino]-N-[(2S)-4-(methylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]benzamide
CID 171640148
5-chloro-N-[(2S)-4-(methylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]-2-[2-[6-(trifluoromethyl)-3-pyridinyl]propanoylamino]benzamide
CID 171640259
5-chloro-N-[(2S)-4-(methylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]benzamide
CID 171640268
5-chloro-N-[4-(methylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-2-[[1-(2,2,2-trifluoroethyl)cyclopropanecarbonyl]amino]benzamide
CID 171640191
N-[4-chloro-2-[[(2S)-4-(methylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]carbamoyl]phenyl]-5-(trifluoromethyl)pyrimidine-2-carboxamide
CID 171758037
N-[4-chloro-2-[[(2S)-4-(methylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]carbamoyl]phenyl]-3-(trifluoromethyl)bicyclo[2.1.1]hexane-1-carboxamide
CID 171640242
N-[4-chloro-2-[[4-(methylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]carbamoyl]phenyl]-4-(trifluoromethyl)pyrimidine-2-carboxamide
CID 174715419
2-[(3-amino-2-methylpropanoyl)amino]-5-chlorobenzoic acid
CID 55104752
2-(4-aminopentanoylamino)-5-chloro-N-methylbenzamide
CID 120560026

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(3S)-6,6-difluoro-1-(methylamino)-1,2-dioxoheptan-3-yl]-2-(2-methylpropanoylamino)benzamide?
The IUPAC name of 5-chloro-N-[(3S)-6,6-difluoro-1-(methylamino)-1,2-dioxoheptan-3-yl]-2-(2-methylpropanoylamino)benzamide (CID 171845332) is 5-chloro-N-[(3S)-6,6-difluoro-1-(methylamino)-1,2-dioxoheptan-3-yl]-2-(2-methylpropanoylamino)benzamide.
What is the SMILES notation for 5-chloro-N-[(3S)-6,6-difluoro-1-(methylamino)-1,2-dioxoheptan-3-yl]-2-(2-methylpropanoylamino)benzamide?
The canonical SMILES for 5-chloro-N-[(3S)-6,6-difluoro-1-(methylamino)-1,2-dioxoheptan-3-yl]-2-(2-methylpropanoylamino)benzamide is CNC(=O)C(=O)[C@H](CCC(C)(F)F)NC(=O)c1cc(Cl)ccc1NC(=O)C(C)C.
What is the InChIKey of 5-chloro-N-[(3S)-6,6-difluoro-1-(methylamino)-1,2-dioxoheptan-3-yl]-2-(2-methylpropanoylamino)benzamide?
The InChIKey is CTOLZYUZKUNJRQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H24ClF2N3O4/c1-10(2)16(27)24-13-6-5-11(20)9-12(13)17(28)25-14(7-8-19(3,21)22)15(26)18(29)23-4/h5-6,9-10,14H,7-8H2,1-4H3,(H,23,29)(H,24,27)(H,25,28)/t14-/m0/s1.
What are the key properties of 5-chloro-N-[(3S)-6,6-difluoro-1-(methylamino)-1,2-dioxoheptan-3-yl]-2-(2-methylpropanoylamino)benzamide?
5-chloro-N-[(3S)-6,6-difluoro-1-(methylamino)-1,2-dioxoheptan-3-yl]-2-(2-methylpropanoylamino)benzamide has a molecular weight of 431.87 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-N-[(3S)-6,6-difluoro-1-(methylamino)-1,2-dioxoheptan-3-yl]-2-(2-methylpropanoylamino)benzamide is sourced from PubChem (CID 171845332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).