[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-[(S)-(4-methoxyphenyl)-phenylmethyl]azanium

C22H21ClFN2O2+ — CID 9172073

IUPAC[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-[(S)-(4-methoxyphenyl)-phenylmethyl]azanium
SMILESCOc1ccc([C@@H]([NH2+]CC(=O)Nc2ccc(F)cc2Cl)c2ccccc2)cc1
InChIInChI=1S/C22H20ClFN2O2/c1-28-18-10-7-16(8-11-18)22(15-5-3-2-4-6-15)25-14-21(27)26-20-12-9-17(24)13-19(20)23/h2-13,22,25H,14H2,1H3,(H,26,27)/p+1/t22-/m0/s1
InChIKeyQMVGOEGCICYEAD-QFIPXVFZSA-O
MW399.87 g/mol
LogP3.78
Rot. Bonds7

About [2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-[(S)-(4-methoxyphenyl)-phenylmethyl]azanium

[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-[(S)-(4-methoxyphenyl)-phenylmethyl]azanium (PubChem CID 9172073) has the molecular formula C22H21ClFN2O2+ and a molecular weight of 399.87 g/mol. Its IUPAC name is [2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-[(S)-(4-methoxyphenyl)-phenylmethyl]azanium.

Molecular Properties

Compound Name[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-[(S)-(4-methoxyphenyl)-phenylmethyl]azanium
PubChem CID9172073
Molecular FormulaC22H21ClFN2O2+
Molecular Weight399.87 g/mol
Exact Mass399.13
IUPAC Name[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-[(S)-(4-methoxyphenyl)-phenylmethyl]azanium
SMILESCOc1ccc([C@@H]([NH2+]CC(=O)Nc2ccc(F)cc2Cl)c2ccccc2)cc1
InChIInChI=1S/C22H20ClFN2O2/c1-28-18-10-7-16(8-11-18)22(15-5-3-2-4-6-15)25-14-21(27)26-20-12-9-17(24)13-19(20)23/h2-13,22,25H,14H2,1H3,(H,26,27)/p+1/t22-/m0/s1
InChIKeyQMVGOEGCICYEAD-QFIPXVFZSA-O
XLogP3.78
TPSA54.94 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.87
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze [2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-[(S)-(4-methoxyphenyl)-phenylmethyl]azanium with MolForge

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Related Compounds

benzhydryl-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]azanium
CID 7999776
N-(2-chloro-4-fluorophenyl)-2-[[(4-fluorophenyl)-phenylmethyl]amino]acetamide
CID 60536996
2-(benzhydrylamino)-N-(2-chloro-4-fluorophenyl)acetamide
CID 2441188
[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl]-[(1S)-1-(4-methoxyphenyl)propyl]azanium
CID 8646070
N-(2-chloro-4-fluorophenyl)-2-(4-propan-2-ylphenoxy)acetamide
CID 26216318
[2-(2,4-difluoroanilino)-2-oxoethyl]-[(1R)-1-phenylethyl]azanium
CID 2684101
[2-(4-fluoroanilino)-2-oxoethyl]-[(R)-(4-methylphenyl)-phenylmethyl]azanium
CID 9392775
[2-(2,5-difluoroanilino)-2-oxoethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium
CID 9050758
[(1S)-1-(2-chlorophenyl)ethyl]-[2-(2,4-dimethoxyanilino)-2-oxoethyl]azanium
CID 9307194
(2R,3S)-N-(2-chloro-4-fluorophenyl)-3-methyl-2-phenylpentanamide
CID 25477648
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2,6-dimethoxybenzoate
CID 2515992
2-[4-[(2S)-butan-2-yl]phenoxy]-N-(2-chloro-4-fluorophenyl)acetamide
CID 7643302

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-[(S)-(4-methoxyphenyl)-phenylmethyl]azanium?
The IUPAC name of [2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-[(S)-(4-methoxyphenyl)-phenylmethyl]azanium (CID 9172073) is [2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-[(S)-(4-methoxyphenyl)-phenylmethyl]azanium.
What is the SMILES notation for [2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-[(S)-(4-methoxyphenyl)-phenylmethyl]azanium?
The canonical SMILES for [2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-[(S)-(4-methoxyphenyl)-phenylmethyl]azanium is COc1ccc([C@@H]([NH2+]CC(=O)Nc2ccc(F)cc2Cl)c2ccccc2)cc1.
What is the InChIKey of [2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-[(S)-(4-methoxyphenyl)-phenylmethyl]azanium?
The InChIKey is QMVGOEGCICYEAD-QFIPXVFZSA-O. The full InChI is InChI=1S/C22H20ClFN2O2/c1-28-18-10-7-16(8-11-18)22(15-5-3-2-4-6-15)25-14-21(27)26-20-12-9-17(24)13-19(20)23/h2-13,22,25H,14H2,1H3,(H,26,27)/p+1/t22-/m0/s1.
What are the key properties of [2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-[(S)-(4-methoxyphenyl)-phenylmethyl]azanium?
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-[(S)-(4-methoxyphenyl)-phenylmethyl]azanium has a molecular weight of 399.87 g/mol, XLogP of 3.78, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-[(S)-(4-methoxyphenyl)-phenylmethyl]azanium is sourced from PubChem (CID 9172073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).