[2-[4-(cyanomethyl)anilino]-2-oxoethyl]-[(1R)-1-(3,4-difluorophenyl)ethyl]azanium

C18H18F2N3O+ — CID 9044003

IUPAC[2-[4-(cyanomethyl)anilino]-2-oxoethyl]-[(1R)-1-(3,4-difluorophenyl)ethyl]azanium
SMILESC[C@@H]([NH2+]CC(=O)Nc1ccc(CC#N)cc1)c1ccc(F)c(F)c1
InChIInChI=1S/C18H17F2N3O/c1-12(14-4-7-16(19)17(20)10-14)22-11-18(24)23-15-5-2-13(3-6-15)8-9-21/h2-7,10,12,22H,8,11H2,1H3,(H,23,24)/p+1/t12-/m1/s1
InChIKeyQAXBUEXMSMFXTQ-GFCCVEGCSA-O
MW330.36 g/mol
LogP2.29
Rot. Bonds6

About [2-[4-(cyanomethyl)anilino]-2-oxoethyl]-[(1R)-1-(3,4-difluorophenyl)ethyl]azanium

[2-[4-(cyanomethyl)anilino]-2-oxoethyl]-[(1R)-1-(3,4-difluorophenyl)ethyl]azanium (PubChem CID 9044003) has the molecular formula C18H18F2N3O+ and a molecular weight of 330.36 g/mol. Its IUPAC name is [2-[4-(cyanomethyl)anilino]-2-oxoethyl]-[(1R)-1-(3,4-difluorophenyl)ethyl]azanium.

Molecular Properties

Compound Name[2-[4-(cyanomethyl)anilino]-2-oxoethyl]-[(1R)-1-(3,4-difluorophenyl)ethyl]azanium
PubChem CID9044003
Molecular FormulaC18H18F2N3O+
Molecular Weight330.36 g/mol
Exact Mass330.14
IUPAC Name[2-[4-(cyanomethyl)anilino]-2-oxoethyl]-[(1R)-1-(3,4-difluorophenyl)ethyl]azanium
SMILESC[C@@H]([NH2+]CC(=O)Nc1ccc(CC#N)cc1)c1ccc(F)c(F)c1
InChIInChI=1S/C18H17F2N3O/c1-12(14-4-7-16(19)17(20)10-14)22-11-18(24)23-15-5-2-13(3-6-15)8-9-21/h2-7,10,12,22H,8,11H2,1H3,(H,23,24)/p+1/t12-/m1/s1
InChIKeyQAXBUEXMSMFXTQ-GFCCVEGCSA-O
XLogP2.29
TPSA69.50 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.36
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

[(1S)-1-(3,4-difluorophenyl)ethyl]-[2-(4-fluoroanilino)-2-oxoethyl]azanium
CID 9376531
[2-[4-(cyanomethyl)anilino]-2-oxoethyl]-[(1R)-1-phenylethyl]azanium
CID 9031907
[2-(4-tert-butylanilino)-2-oxoethyl]-[(1S)-1-(3,4-difluorophenyl)ethyl]azanium
CID 9376285
[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-[4-(cyanomethyl)anilino]-2-oxoethyl]azanium
CID 9001662
[(1S)-1-(3,4-difluorophenyl)ethyl]-[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl]azanium
CID 8638737
[2-[4-(cyanomethyl)anilino]-2-oxoethyl]-[(1R)-1-(2,4-dichlorophenyl)ethyl]azanium
CID 9041069
[(1S)-1-(3,4-difluorophenyl)ethyl]-[2-(4-ethoxyanilino)-2-oxoethyl]azanium
CID 9376801
[2-(2-cyanoanilino)-2-oxoethyl]-[(1R)-1-(3,4-difluorophenyl)ethyl]azanium
CID 9376303
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-[(1S)-1-(3,4-difluorophenyl)ethyl]azanium
CID 9377129
[2-(dibenzofuran-2-ylamino)-2-oxoethyl]-[(1R)-1-(3,4-difluorophenyl)ethyl]azanium
CID 8710645
[2-(2,5-dichloroanilino)-2-oxoethyl]-[(1S)-1-(3,4-difluorophenyl)ethyl]azanium
CID 9376397
[(1R)-1-(3,4-difluorophenyl)ethyl]-[2-oxo-2-(2-phenylanilino)ethyl]azanium
CID 9377059

Frequently Asked Questions

What is the IUPAC name of [2-[4-(cyanomethyl)anilino]-2-oxoethyl]-[(1R)-1-(3,4-difluorophenyl)ethyl]azanium?
The IUPAC name of [2-[4-(cyanomethyl)anilino]-2-oxoethyl]-[(1R)-1-(3,4-difluorophenyl)ethyl]azanium (CID 9044003) is [2-[4-(cyanomethyl)anilino]-2-oxoethyl]-[(1R)-1-(3,4-difluorophenyl)ethyl]azanium.
What is the SMILES notation for [2-[4-(cyanomethyl)anilino]-2-oxoethyl]-[(1R)-1-(3,4-difluorophenyl)ethyl]azanium?
The canonical SMILES for [2-[4-(cyanomethyl)anilino]-2-oxoethyl]-[(1R)-1-(3,4-difluorophenyl)ethyl]azanium is C[C@@H]([NH2+]CC(=O)Nc1ccc(CC#N)cc1)c1ccc(F)c(F)c1.
What is the InChIKey of [2-[4-(cyanomethyl)anilino]-2-oxoethyl]-[(1R)-1-(3,4-difluorophenyl)ethyl]azanium?
The InChIKey is QAXBUEXMSMFXTQ-GFCCVEGCSA-O. The full InChI is InChI=1S/C18H17F2N3O/c1-12(14-4-7-16(19)17(20)10-14)22-11-18(24)23-15-5-2-13(3-6-15)8-9-21/h2-7,10,12,22H,8,11H2,1H3,(H,23,24)/p+1/t12-/m1/s1.
What are the key properties of [2-[4-(cyanomethyl)anilino]-2-oxoethyl]-[(1R)-1-(3,4-difluorophenyl)ethyl]azanium?
[2-[4-(cyanomethyl)anilino]-2-oxoethyl]-[(1R)-1-(3,4-difluorophenyl)ethyl]azanium has a molecular weight of 330.36 g/mol, XLogP of 2.29, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(cyanomethyl)anilino]-2-oxoethyl]-[(1R)-1-(3,4-difluorophenyl)ethyl]azanium is sourced from PubChem (CID 9044003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).