[2-(3,4-difluoroanilino)-2-oxoethyl]-[(S)-(4-methylphenyl)-phenylmethyl]azanium

C22H21F2N2O+ — CID 9392634

IUPAC[2-(3,4-difluoroanilino)-2-oxoethyl]-[(S)-(4-methylphenyl)-phenylmethyl]azanium
SMILESCc1ccc([C@@H]([NH2+]CC(=O)Nc2ccc(F)c(F)c2)c2ccccc2)cc1
InChIInChI=1S/C22H20F2N2O/c1-15-7-9-17(10-8-15)22(16-5-3-2-4-6-16)25-14-21(27)26-18-11-12-19(23)20(24)13-18/h2-13,22,25H,14H2,1H3,(H,26,27)/p+1/t22-/m0/s1
InChIKeyWWXXXYBNTNAUGI-QFIPXVFZSA-O
MW367.42 g/mol
LogP3.56
Rot. Bonds6

About [2-(3,4-difluoroanilino)-2-oxoethyl]-[(S)-(4-methylphenyl)-phenylmethyl]azanium

[2-(3,4-difluoroanilino)-2-oxoethyl]-[(S)-(4-methylphenyl)-phenylmethyl]azanium (PubChem CID 9392634) has the molecular formula C22H21F2N2O+ and a molecular weight of 367.42 g/mol. Its IUPAC name is [2-(3,4-difluoroanilino)-2-oxoethyl]-[(S)-(4-methylphenyl)-phenylmethyl]azanium.

Molecular Properties

Compound Name[2-(3,4-difluoroanilino)-2-oxoethyl]-[(S)-(4-methylphenyl)-phenylmethyl]azanium
PubChem CID9392634
Molecular FormulaC22H21F2N2O+
Molecular Weight367.42 g/mol
Exact Mass367.16
IUPAC Name[2-(3,4-difluoroanilino)-2-oxoethyl]-[(S)-(4-methylphenyl)-phenylmethyl]azanium
SMILESCc1ccc([C@@H]([NH2+]CC(=O)Nc2ccc(F)c(F)c2)c2ccccc2)cc1
InChIInChI=1S/C22H20F2N2O/c1-15-7-9-17(10-8-15)22(16-5-3-2-4-6-16)25-14-21(27)26-18-11-12-19(23)20(24)13-18/h2-13,22,25H,14H2,1H3,(H,26,27)/p+1/t22-/m0/s1
InChIKeyWWXXXYBNTNAUGI-QFIPXVFZSA-O
XLogP3.56
TPSA45.71 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.42
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

[2-(4-fluoroanilino)-2-oxoethyl]-[(R)-(4-methylphenyl)-phenylmethyl]azanium
CID 9392775
[2-(3-acetylanilino)-2-oxoethyl]-[(S)-(4-methylphenyl)-phenylmethyl]azanium
CID 9392545
[2-(3,4-difluoroanilino)-2-oxoethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium
CID 9050415
[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl]-[(S)-(4-methylphenyl)-phenylmethyl]azanium
CID 8641344
[2-(4-cyanoanilino)-2-oxoethyl]-[(R)-(4-methylphenyl)-phenylmethyl]azanium
CID 9393047
[(R)-(4-methylphenyl)-phenylmethyl]-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium
CID 9392931
[(R)-(4-methylphenyl)-phenylmethyl]-[2-oxo-2-(phenylcarbamoylamino)ethyl]azanium
CID 8641149
N-(3,4-difluorophenyl)-2-(1-phenylethylamino)acetamide
CID 78289102
3-acetamido-N-(3,4-difluorophenyl)-3-(4-methylphenyl)propanamide
CID 51195190
benzhydryl-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]azanium
CID 7999776
[2-(benzylamino)-2-oxoethyl]-[(S)-(4-methylphenyl)-phenylmethyl]azanium
CID 9392768
benzhydryl-[2-[4-(dimethylamino)anilino]-2-oxoethyl]azanium
CID 2443760

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-difluoroanilino)-2-oxoethyl]-[(S)-(4-methylphenyl)-phenylmethyl]azanium?
The IUPAC name of [2-(3,4-difluoroanilino)-2-oxoethyl]-[(S)-(4-methylphenyl)-phenylmethyl]azanium (CID 9392634) is [2-(3,4-difluoroanilino)-2-oxoethyl]-[(S)-(4-methylphenyl)-phenylmethyl]azanium.
What is the SMILES notation for [2-(3,4-difluoroanilino)-2-oxoethyl]-[(S)-(4-methylphenyl)-phenylmethyl]azanium?
The canonical SMILES for [2-(3,4-difluoroanilino)-2-oxoethyl]-[(S)-(4-methylphenyl)-phenylmethyl]azanium is Cc1ccc([C@@H]([NH2+]CC(=O)Nc2ccc(F)c(F)c2)c2ccccc2)cc1.
What is the InChIKey of [2-(3,4-difluoroanilino)-2-oxoethyl]-[(S)-(4-methylphenyl)-phenylmethyl]azanium?
The InChIKey is WWXXXYBNTNAUGI-QFIPXVFZSA-O. The full InChI is InChI=1S/C22H20F2N2O/c1-15-7-9-17(10-8-15)22(16-5-3-2-4-6-16)25-14-21(27)26-18-11-12-19(23)20(24)13-18/h2-13,22,25H,14H2,1H3,(H,26,27)/p+1/t22-/m0/s1.
What are the key properties of [2-(3,4-difluoroanilino)-2-oxoethyl]-[(S)-(4-methylphenyl)-phenylmethyl]azanium?
[2-(3,4-difluoroanilino)-2-oxoethyl]-[(S)-(4-methylphenyl)-phenylmethyl]azanium has a molecular weight of 367.42 g/mol, XLogP of 3.56, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-difluoroanilino)-2-oxoethyl]-[(S)-(4-methylphenyl)-phenylmethyl]azanium is sourced from PubChem (CID 9392634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).