[2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]-2-oxoethyl]-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]azanium

C21H26F3N2O3+ — CID 9134120

IUPAC[2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]-2-oxoethyl]-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]azanium
SMILESCOc1cc(CNC(=O)C[NH2+][C@H](c2ccc(F)cc2)C(C)C)ccc1OC(F)F
InChIInChI=1S/C21H25F3N2O3/c1-13(2)20(15-5-7-16(22)8-6-15)26-12-19(27)25-11-14-4-9-17(29-21(23)24)18(10-14)28-3/h4-10,13,20-21,26H,11-12H2,1-3H3,(H,25,27)/p+1/t20-/m0/s1
InChIKeyJRAJALJGVOEUKD-FQEVSTJZSA-O
MW411.44 g/mol
LogP3.01
Rot. Bonds10

About [2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]-2-oxoethyl]-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]azanium

[2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]-2-oxoethyl]-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]azanium (PubChem CID 9134120) has the molecular formula C21H26F3N2O3+ and a molecular weight of 411.44 g/mol. Its IUPAC name is [2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]-2-oxoethyl]-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]azanium.

Molecular Properties

Compound Name[2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]-2-oxoethyl]-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]azanium
PubChem CID9134120
Molecular FormulaC21H26F3N2O3+
Molecular Weight411.44 g/mol
Exact Mass411.19
IUPAC Name[2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]-2-oxoethyl]-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]azanium
SMILESCOc1cc(CNC(=O)C[NH2+][C@H](c2ccc(F)cc2)C(C)C)ccc1OC(F)F
InChIInChI=1S/C21H25F3N2O3/c1-13(2)20(15-5-7-16(22)8-6-15)26-12-19(27)25-11-14-4-9-17(29-21(23)24)18(10-14)28-3/h4-10,13,20-21,26H,11-12H2,1-3H3,(H,25,27)/p+1/t20-/m0/s1
InChIKeyJRAJALJGVOEUKD-FQEVSTJZSA-O
XLogP3.01
TPSA64.17 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]-2-oxoethyl]-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]azanium with MolForge

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Related Compounds

[2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]-2-oxoethyl]-[(1S)-1-(4-ethylphenyl)-2-methylpropyl]azanium
CID 8992812
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-2-[[(1S)-1-(4-fluorophenyl)-2-methylpropyl]amino]acetamide
CID 9134121
N-[2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]-2-oxoethyl]-4-fluorobenzamide
CID 17480128
[(1R)-1-(2-chlorophenyl)ethyl]-[2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]-2-oxoethyl]azanium
CID 8598976
2-(2-chloro-4-fluorophenoxy)-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]acetamide
CID 41498200
2-(4-bromophenyl)-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]acetamide
CID 9261428
2-[(4-chlorophenyl)methylsulfanyl]-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]acetamide
CID 26553804
4-(difluoromethoxy)-N-[2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]-2-oxoethyl]-3-methoxybenzamide
CID 31553535
3-amino-N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]butanamide
CID 119715981
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide
CID 38132443
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-2-(3-methoxyphenyl)acetamide
CID 31424405
2-[4-(difluoromethoxy)phenyl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 51200356

Frequently Asked Questions

What is the IUPAC name of [2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]-2-oxoethyl]-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]azanium?
The IUPAC name of [2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]-2-oxoethyl]-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]azanium (CID 9134120) is [2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]-2-oxoethyl]-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]azanium.
What is the SMILES notation for [2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]-2-oxoethyl]-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]azanium?
The canonical SMILES for [2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]-2-oxoethyl]-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]azanium is COc1cc(CNC(=O)C[NH2+][C@H](c2ccc(F)cc2)C(C)C)ccc1OC(F)F.
What is the InChIKey of [2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]-2-oxoethyl]-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]azanium?
The InChIKey is JRAJALJGVOEUKD-FQEVSTJZSA-O. The full InChI is InChI=1S/C21H25F3N2O3/c1-13(2)20(15-5-7-16(22)8-6-15)26-12-19(27)25-11-14-4-9-17(29-21(23)24)18(10-14)28-3/h4-10,13,20-21,26H,11-12H2,1-3H3,(H,25,27)/p+1/t20-/m0/s1.
What are the key properties of [2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]-2-oxoethyl]-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]azanium?
[2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]-2-oxoethyl]-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]azanium has a molecular weight of 411.44 g/mol, XLogP of 3.01, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]-2-oxoethyl]-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]azanium is sourced from PubChem (CID 9134120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).