[2-(3-chloro-4-cyanoanilino)-2-oxoethyl]-[(1S)-1-(2,4-difluorophenyl)ethyl]azanium

C17H15ClF2N3O+ — CID 9368769

IUPAC[2-(3-chloro-4-cyanoanilino)-2-oxoethyl]-[(1S)-1-(2,4-difluorophenyl)ethyl]azanium
SMILESC[C@H]([NH2+]CC(=O)Nc1ccc(C#N)c(Cl)c1)c1ccc(F)cc1F
InChIInChI=1S/C17H14ClF2N3O/c1-10(14-5-3-12(19)6-16(14)20)22-9-17(24)23-13-4-2-11(8-21)15(18)7-13/h2-7,10,22H,9H2,1H3,(H,23,24)/p+1/t10-/m0/s1
InChIKeyHXIBHZIUMPZLNX-JTQLQIEISA-O
MW350.78 g/mol
LogP2.75
Rot. Bonds5

About [2-(3-chloro-4-cyanoanilino)-2-oxoethyl]-[(1S)-1-(2,4-difluorophenyl)ethyl]azanium

[2-(3-chloro-4-cyanoanilino)-2-oxoethyl]-[(1S)-1-(2,4-difluorophenyl)ethyl]azanium (PubChem CID 9368769) has the molecular formula C17H15ClF2N3O+ and a molecular weight of 350.78 g/mol. Its IUPAC name is [2-(3-chloro-4-cyanoanilino)-2-oxoethyl]-[(1S)-1-(2,4-difluorophenyl)ethyl]azanium.

Molecular Properties

Compound Name[2-(3-chloro-4-cyanoanilino)-2-oxoethyl]-[(1S)-1-(2,4-difluorophenyl)ethyl]azanium
PubChem CID9368769
Molecular FormulaC17H15ClF2N3O+
Molecular Weight350.78 g/mol
Exact Mass350.09
IUPAC Name[2-(3-chloro-4-cyanoanilino)-2-oxoethyl]-[(1S)-1-(2,4-difluorophenyl)ethyl]azanium
SMILESC[C@H]([NH2+]CC(=O)Nc1ccc(C#N)c(Cl)c1)c1ccc(F)cc1F
InChIInChI=1S/C17H14ClF2N3O/c1-10(14-5-3-12(19)6-16(14)20)22-9-17(24)23-13-4-2-11(8-21)15(18)7-13/h2-7,10,22H,9H2,1H3,(H,23,24)/p+1/t10-/m0/s1
InChIKeyHXIBHZIUMPZLNX-JTQLQIEISA-O
XLogP2.75
TPSA69.50 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.78
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

[2-(3,4-difluoroanilino)-2-oxoethyl]-[(1R)-1-(2,4-difluorophenyl)ethyl]azanium
CID 9369639
[(1S)-1-(2,4-difluorophenyl)ethyl]-[2-(3,4-dimethylanilino)-2-oxoethyl]azanium
CID 9369502
[(1R)-1-(2,4-difluorophenyl)ethyl]-[2-(naphthalen-2-ylamino)-2-oxoethyl]azanium
CID 9369869
[2-(3-bromoanilino)-2-oxoethyl]-[(1R)-1-(2,4-difluorophenyl)ethyl]azanium
CID 9369623
[(1R)-1-(2,4-difluorophenyl)ethyl]-[2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl]azanium
CID 9369197
[(1R)-1-(2,4-difluorophenyl)ethyl]-[2-(3-methoxyanilino)-2-oxoethyl]azanium
CID 9369550
[(1S)-1-(2,4-difluorophenyl)ethyl]-[2-(3-methoxyanilino)-2-oxoethyl]azanium
CID 9369546
[(1S)-1-(2,4-difluorophenyl)ethyl]-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]azanium
CID 9369456
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]azanium
CID 9377850
[(1S)-1-(2,4-difluorophenyl)ethyl]-[2-(2,6-dimethylanilino)-2-oxoethyl]azanium
CID 9369566
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-[(1S)-1-(2,4-difluorophenyl)ethyl]azanium
CID 9370154
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-[(1R)-1-(2,4-difluorophenyl)ethyl]azanium
CID 9370160

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-cyanoanilino)-2-oxoethyl]-[(1S)-1-(2,4-difluorophenyl)ethyl]azanium?
The IUPAC name of [2-(3-chloro-4-cyanoanilino)-2-oxoethyl]-[(1S)-1-(2,4-difluorophenyl)ethyl]azanium (CID 9368769) is [2-(3-chloro-4-cyanoanilino)-2-oxoethyl]-[(1S)-1-(2,4-difluorophenyl)ethyl]azanium.
What is the SMILES notation for [2-(3-chloro-4-cyanoanilino)-2-oxoethyl]-[(1S)-1-(2,4-difluorophenyl)ethyl]azanium?
The canonical SMILES for [2-(3-chloro-4-cyanoanilino)-2-oxoethyl]-[(1S)-1-(2,4-difluorophenyl)ethyl]azanium is C[C@H]([NH2+]CC(=O)Nc1ccc(C#N)c(Cl)c1)c1ccc(F)cc1F.
What is the InChIKey of [2-(3-chloro-4-cyanoanilino)-2-oxoethyl]-[(1S)-1-(2,4-difluorophenyl)ethyl]azanium?
The InChIKey is HXIBHZIUMPZLNX-JTQLQIEISA-O. The full InChI is InChI=1S/C17H14ClF2N3O/c1-10(14-5-3-12(19)6-16(14)20)22-9-17(24)23-13-4-2-11(8-21)15(18)7-13/h2-7,10,22H,9H2,1H3,(H,23,24)/p+1/t10-/m0/s1.
What are the key properties of [2-(3-chloro-4-cyanoanilino)-2-oxoethyl]-[(1S)-1-(2,4-difluorophenyl)ethyl]azanium?
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl]-[(1S)-1-(2,4-difluorophenyl)ethyl]azanium has a molecular weight of 350.78 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-cyanoanilino)-2-oxoethyl]-[(1S)-1-(2,4-difluorophenyl)ethyl]azanium is sourced from PubChem (CID 9368769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).