N-[4-chloro-3-(trifluoromethyl)phenyl]-3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)propanamide

C17H11ClF3N3O3 — CID 113202650

IUPACN-[4-chloro-3-(trifluoromethyl)phenyl]-3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)propanamide
SMILESO=C(CCN1C(=O)c2cccnc2C1=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C17H11ClF3N3O3/c18-12-4-3-9(8-11(12)17(19,20)21)23-13(25)5-7-24-15(26)10-2-1-6-22-14(10)16(24)27/h1-4,6,8H,5,7H2,(H,23,25)
InChIKeyAMEZLNUTJOIACL-UHFFFAOYSA-N
MW397.74 g/mol
LogP3.38
Rot. Bonds4

About N-[4-chloro-3-(trifluoromethyl)phenyl]-3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)propanamide

N-[4-chloro-3-(trifluoromethyl)phenyl]-3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)propanamide (PubChem CID 113202650) has the molecular formula C17H11ClF3N3O3 and a molecular weight of 397.74 g/mol. Its IUPAC name is N-[4-chloro-3-(trifluoromethyl)phenyl]-3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)propanamide.

Molecular Properties

Compound NameN-[4-chloro-3-(trifluoromethyl)phenyl]-3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)propanamide
PubChem CID113202650
Molecular FormulaC17H11ClF3N3O3
Molecular Weight397.74 g/mol
Exact Mass397.04
IUPAC NameN-[4-chloro-3-(trifluoromethyl)phenyl]-3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)propanamide
SMILESO=C(CCN1C(=O)c2cccnc2C1=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C17H11ClF3N3O3/c18-12-4-3-9(8-11(12)17(19,20)21)23-13(25)5-7-24-15(26)10-2-1-6-22-14(10)16(24)27/h1-4,6,8H,5,7H2,(H,23,25)
InChIKeyAMEZLNUTJOIACL-UHFFFAOYSA-N
XLogP3.38
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.74
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-acetamidophenyl)-3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)propanamide
CID 113202622
3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-N-(3-methylphenyl)propanamide
CID 113202571
4-chloro-N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]-3-(trifluoromethyl)benzenesulfonamide
CID 121022939
3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-N-(1-methylpyrazol-4-yl)propanamide
CID 71708206
3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-N-[4-(4-methylpiperidin-1-yl)phenyl]propanamide
CID 113202632
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-pyridin-2-ylbutanamide
CID 141052646
N-[4-chloro-3-(trifluoromethyl)phenyl]-3-pyrrolidin-1-ylpropanamide
CID 110688243
N-(3-acetylphenyl)-4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)butanamide
CID 4604415
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(2,5-dioxopyrrolidin-1-yl)butanamide
CID 2219815
N-[4-chloro-3-(trifluoromethyl)phenyl]-3-piperidin-1-ylpropanamide
CID 109013943
N-[4-chloro-3-(trifluoromethyl)phenyl]-3-(pyridin-2-ylmethylamino)propanamide
CID 109023445
3-(4-chloro-1,3-dioxoisoindol-2-yl)-N-[3-(trifluoromethyl)phenyl]propanamide
CID 113202215

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)propanamide?
The IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)propanamide (CID 113202650) is N-[4-chloro-3-(trifluoromethyl)phenyl]-3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)propanamide.
What is the SMILES notation for N-[4-chloro-3-(trifluoromethyl)phenyl]-3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)propanamide?
The canonical SMILES for N-[4-chloro-3-(trifluoromethyl)phenyl]-3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)propanamide is O=C(CCN1C(=O)c2cccnc2C1=O)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of N-[4-chloro-3-(trifluoromethyl)phenyl]-3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)propanamide?
The InChIKey is AMEZLNUTJOIACL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClF3N3O3/c18-12-4-3-9(8-11(12)17(19,20)21)23-13(25)5-7-24-15(26)10-2-1-6-22-14(10)16(24)27/h1-4,6,8H,5,7H2,(H,23,25).
What are the key properties of N-[4-chloro-3-(trifluoromethyl)phenyl]-3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)propanamide?
N-[4-chloro-3-(trifluoromethyl)phenyl]-3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)propanamide has a molecular weight of 397.74 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(trifluoromethyl)phenyl]-3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)propanamide is sourced from PubChem (CID 113202650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).