[2-(5-chloro-2-cyanoanilino)-2-oxoethyl]-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium

C19H20ClFN3O+ — CID 9133336

IUPAC[2-(5-chloro-2-cyanoanilino)-2-oxoethyl]-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium
SMILESCC(C)[C@@H]([NH2+]CC(=O)Nc1cc(Cl)ccc1C#N)c1ccc(F)cc1
InChIInChI=1S/C19H19ClFN3O/c1-12(2)19(13-4-7-16(21)8-5-13)23-11-18(25)24-17-9-15(20)6-3-14(17)10-22/h3-9,12,19,23H,11H2,1-2H3,(H,24,25)/p+1/t19-/m1/s1
InChIKeyZDGRMJKRCOUEQS-LJQANCHMSA-O
MW360.84 g/mol
LogP3.25
Rot. Bonds6

About [2-(5-chloro-2-cyanoanilino)-2-oxoethyl]-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium

[2-(5-chloro-2-cyanoanilino)-2-oxoethyl]-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium (PubChem CID 9133336) has the molecular formula C19H20ClFN3O+ and a molecular weight of 360.84 g/mol. Its IUPAC name is [2-(5-chloro-2-cyanoanilino)-2-oxoethyl]-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium.

Molecular Properties

Compound Name[2-(5-chloro-2-cyanoanilino)-2-oxoethyl]-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium
PubChem CID9133336
Molecular FormulaC19H20ClFN3O+
Molecular Weight360.84 g/mol
Exact Mass360.13
IUPAC Name[2-(5-chloro-2-cyanoanilino)-2-oxoethyl]-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium
SMILESCC(C)[C@@H]([NH2+]CC(=O)Nc1cc(Cl)ccc1C#N)c1ccc(F)cc1
InChIInChI=1S/C19H19ClFN3O/c1-12(2)19(13-4-7-16(21)8-5-13)23-11-18(25)24-17-9-15(20)6-3-14(17)10-22/h3-9,12,19,23H,11H2,1-2H3,(H,24,25)/p+1/t19-/m1/s1
InChIKeyZDGRMJKRCOUEQS-LJQANCHMSA-O
XLogP3.25
TPSA69.50 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.84
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

[2-(2,5-dichloroanilino)-2-oxoethyl]-[(1S)-2-methyl-1-phenylpropyl]azanium
CID 9131604
[(1S)-1-(4-fluorophenyl)-2-methylpropyl]-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]azanium
CID 9133638
[2-(2-bromoanilino)-2-oxoethyl]-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium
CID 9133558
N-(5-chloro-2-cyanophenyl)-4-fluorobenzamide
CID 60628744
[2-(4-bromo-2-methylanilino)-2-oxoethyl]-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium
CID 9133902
[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]azanium
CID 9133607
[2-(2-acetylanilino)-2-oxoethyl]-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium
CID 9133680
N-(5-chloro-2-cyanophenyl)-2-[methyl-[(4-propan-2-ylphenyl)methyl]amino]acetamide
CID 9028532
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl]-[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
CID 9051747
[2-(4-chloro-2-methylanilino)-2-oxoethyl]-[(1R)-2-methyl-1-phenylpropyl]azanium
CID 9132012
[2-(2-cyanoanilino)-2-oxoethyl]-[(1R)-1-(3,4-difluorophenyl)ethyl]azanium
CID 9376303
[2-(2-ethoxyanilino)-2-oxoethyl]-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium
CID 9133375

Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-2-cyanoanilino)-2-oxoethyl]-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium?
The IUPAC name of [2-(5-chloro-2-cyanoanilino)-2-oxoethyl]-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium (CID 9133336) is [2-(5-chloro-2-cyanoanilino)-2-oxoethyl]-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium.
What is the SMILES notation for [2-(5-chloro-2-cyanoanilino)-2-oxoethyl]-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium?
The canonical SMILES for [2-(5-chloro-2-cyanoanilino)-2-oxoethyl]-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium is CC(C)[C@@H]([NH2+]CC(=O)Nc1cc(Cl)ccc1C#N)c1ccc(F)cc1.
What is the InChIKey of [2-(5-chloro-2-cyanoanilino)-2-oxoethyl]-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium?
The InChIKey is ZDGRMJKRCOUEQS-LJQANCHMSA-O. The full InChI is InChI=1S/C19H19ClFN3O/c1-12(2)19(13-4-7-16(21)8-5-13)23-11-18(25)24-17-9-15(20)6-3-14(17)10-22/h3-9,12,19,23H,11H2,1-2H3,(H,24,25)/p+1/t19-/m1/s1.
What are the key properties of [2-(5-chloro-2-cyanoanilino)-2-oxoethyl]-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium?
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl]-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium has a molecular weight of 360.84 g/mol, XLogP of 3.25, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chloro-2-cyanoanilino)-2-oxoethyl]-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium is sourced from PubChem (CID 9133336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).