N-(7-chloropyrido[3,4-b]indol-9-yl)-4-fluorobenzamide;2,2,2-trifluoroacetic acid

C20H12ClF4N3O3 — CID 22185284

IUPACN-(7-chloropyrido[3,4-b]indol-9-yl)-4-fluorobenzamide;2,2,2-trifluoroacetic acid
SMILESO=C(Nn1c2cnccc2c2ccc(Cl)cc21)c1ccc(F)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H11ClFN3O.C2HF3O2/c19-12-3-6-14-15-7-8-21-10-17(15)23(16(14)9-12)22-18(24)11-1-4-13(20)5-2-11;3-2(4,5)1(6)7/h1-10H,(H,22,24);(H,6,7)
InChIKeyVKDGQVWNUBSADA-UHFFFAOYSA-N
MW453.78 g/mol
LogP5.00
Rot. Bonds2

About N-(7-chloropyrido[3,4-b]indol-9-yl)-4-fluorobenzamide;2,2,2-trifluoroacetic acid

N-(7-chloropyrido[3,4-b]indol-9-yl)-4-fluorobenzamide;2,2,2-trifluoroacetic acid (PubChem CID 22185284) has the molecular formula C20H12ClF4N3O3 and a molecular weight of 453.78 g/mol. Its IUPAC name is N-(7-chloropyrido[3,4-b]indol-9-yl)-4-fluorobenzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(7-chloropyrido[3,4-b]indol-9-yl)-4-fluorobenzamide;2,2,2-trifluoroacetic acid
PubChem CID22185284
Molecular FormulaC20H12ClF4N3O3
Molecular Weight453.78 g/mol
Exact Mass453.05
IUPAC NameN-(7-chloropyrido[3,4-b]indol-9-yl)-4-fluorobenzamide;2,2,2-trifluoroacetic acid
SMILESO=C(Nn1c2cnccc2c2ccc(Cl)cc21)c1ccc(F)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H11ClFN3O.C2HF3O2/c19-12-3-6-14-15-7-8-21-10-17(15)23(16(14)9-12)22-18(24)11-1-4-13(20)5-2-11;3-2(4,5)1(6)7/h1-10H,(H,22,24);(H,6,7)
InChIKeyVKDGQVWNUBSADA-UHFFFAOYSA-N
XLogP5.00
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.78
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(4-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid;2,2,2-trifluoroacetic acid
CID 50942445
7,9-dichloropyrido[3,4-b]indole
CID 22185235
N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 158752682
N-(2-benzyl-7-chloro-4-oxoquinazolin-3-yl)pyridine-4-carboxamide
CID 43816393
2-(6-chloropyrido[3,4-b]indol-9-yl)acetic acid
CID 21362668
N-(5-chloro-2-fluorophenyl)-4-fluorobenzamide
CID 2664585
N-(2,5-dimethylpyrrol-1-yl)-4-fluorobenzamide
CID 900701
N-[(3-chlorophenyl)methyl]-9-ethylpyrido[3,4-b]indole-7-carboxamide
CID 121363768
4-chloro-3-(3-fluoro-4-pyridinyl)benzoic acid
CID 107989864
4-[[7-(hydroxymethyl)pyrido[3,4-b]indol-9-yl]methyl]benzoic acid
CID 91328246
4-fluoro-N-(4-pyridin-4-yl-2,3-dihydro-1H-inden-2-yl)benzamide;2,2,2-trifluoroacetic acid
CID 174416370
N-[4-chloro-2-(4-fluorobenzoyl)phenyl]-4-fluorobenzamide
CID 67505636

Frequently Asked Questions

What is the IUPAC name of N-(7-chloropyrido[3,4-b]indol-9-yl)-4-fluorobenzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(7-chloropyrido[3,4-b]indol-9-yl)-4-fluorobenzamide;2,2,2-trifluoroacetic acid (CID 22185284) is N-(7-chloropyrido[3,4-b]indol-9-yl)-4-fluorobenzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(7-chloropyrido[3,4-b]indol-9-yl)-4-fluorobenzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(7-chloropyrido[3,4-b]indol-9-yl)-4-fluorobenzamide;2,2,2-trifluoroacetic acid is O=C(Nn1c2cnccc2c2ccc(Cl)cc21)c1ccc(F)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-(7-chloropyrido[3,4-b]indol-9-yl)-4-fluorobenzamide;2,2,2-trifluoroacetic acid?
The InChIKey is VKDGQVWNUBSADA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClFN3O.C2HF3O2/c19-12-3-6-14-15-7-8-21-10-17(15)23(16(14)9-12)22-18(24)11-1-4-13(20)5-2-11;3-2(4,5)1(6)7/h1-10H,(H,22,24);(H,6,7).
What are the key properties of N-(7-chloropyrido[3,4-b]indol-9-yl)-4-fluorobenzamide;2,2,2-trifluoroacetic acid?
N-(7-chloropyrido[3,4-b]indol-9-yl)-4-fluorobenzamide;2,2,2-trifluoroacetic acid has a molecular weight of 453.78 g/mol, XLogP of 5.00, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-chloropyrido[3,4-b]indol-9-yl)-4-fluorobenzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22185284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).