[4-(difluoromethoxy)phenyl]methyl-methyl-[2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl]azanium

C21H25F2N2O3+ — CID 9023713

IUPAC[4-(difluoromethoxy)phenyl]methyl-methyl-[2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl]azanium
SMILESCC(=O)[C@@H](Cc1ccccc1)NC(=O)C[NH+](C)Cc1ccc(OC(F)F)cc1
InChIInChI=1S/C21H24F2N2O3/c1-15(26)19(12-16-6-4-3-5-7-16)24-20(27)14-25(2)13-17-8-10-18(11-9-17)28-21(22)23/h3-11,19,21H,12-14H2,1-2H3,(H,24,27)/p+1/t19-/m1/s1
InChIKeyYWCHYNYEMPZCOQ-LJQANCHMSA-O
MW391.44 g/mol
LogP1.62
Rot. Bonds10

About [4-(difluoromethoxy)phenyl]methyl-methyl-[2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl]azanium

[4-(difluoromethoxy)phenyl]methyl-methyl-[2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl]azanium (PubChem CID 9023713) has the molecular formula C21H25F2N2O3+ and a molecular weight of 391.44 g/mol. Its IUPAC name is [4-(difluoromethoxy)phenyl]methyl-methyl-[2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl]azanium.

Molecular Properties

Compound Name[4-(difluoromethoxy)phenyl]methyl-methyl-[2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl]azanium
PubChem CID9023713
Molecular FormulaC21H25F2N2O3+
Molecular Weight391.44 g/mol
Exact Mass391.18
IUPAC Name[4-(difluoromethoxy)phenyl]methyl-methyl-[2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl]azanium
SMILESCC(=O)[C@@H](Cc1ccccc1)NC(=O)C[NH+](C)Cc1ccc(OC(F)F)cc1
InChIInChI=1S/C21H24F2N2O3/c1-15(26)19(12-16-6-4-3-5-7-16)24-20(27)14-25(2)13-17-8-10-18(11-9-17)28-21(22)23/h3-11,19,21H,12-14H2,1-2H3,(H,24,27)/p+1/t19-/m1/s1
InChIKeyYWCHYNYEMPZCOQ-LJQANCHMSA-O
XLogP1.62
TPSA59.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.44
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [4-(difluoromethoxy)phenyl]methyl-methyl-[2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl]azanium with MolForge

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Related Compounds

(4-ethoxyphenyl)methyl-methyl-[2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl]azanium
CID 8799055
[4-(difluoromethoxy)phenyl]methyl-methyl-[2-(methylcarbamoylamino)-2-oxoethyl]azanium
CID 8709316
[4-(difluoromethoxy)phenyl]methyl-methyl-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]azanium
CID 9023444
[2-(4-carbamoylanilino)-2-oxoethyl]-[[4-(difluoromethoxy)phenyl]methyl]-methylazanium
CID 9023992
[2-(tert-butylcarbamoylamino)-2-oxoethyl]-[[4-(difluoromethoxy)phenyl]methyl]-methylazanium
CID 9023440
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl]-[[4-(difluoromethoxy)phenyl]methyl]-methylazanium
CID 9023767
2-[4-(3-chloropropoxy)phenyl]-N-(3-oxo-1-phenylbutan-2-yl)acetamide
CID 14171592
methyl-[2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl]-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium
CID 9338626
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]-methyl-[(4-propan-2-ylphenyl)methyl]azanium
CID 9028860
2-(4-fluorophenoxy)-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 7818065
[2-[[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]amino]-2-oxoethyl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
CID 8914596
(2S)-3-[4-(difluoromethoxy)phenyl]-2-(methylamino)propanoic acid
CID 146563114

Frequently Asked Questions

What is the IUPAC name of [4-(difluoromethoxy)phenyl]methyl-methyl-[2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl]azanium?
The IUPAC name of [4-(difluoromethoxy)phenyl]methyl-methyl-[2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl]azanium (CID 9023713) is [4-(difluoromethoxy)phenyl]methyl-methyl-[2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl]azanium.
What is the SMILES notation for [4-(difluoromethoxy)phenyl]methyl-methyl-[2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl]azanium?
The canonical SMILES for [4-(difluoromethoxy)phenyl]methyl-methyl-[2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl]azanium is CC(=O)[C@@H](Cc1ccccc1)NC(=O)C[NH+](C)Cc1ccc(OC(F)F)cc1.
What is the InChIKey of [4-(difluoromethoxy)phenyl]methyl-methyl-[2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl]azanium?
The InChIKey is YWCHYNYEMPZCOQ-LJQANCHMSA-O. The full InChI is InChI=1S/C21H24F2N2O3/c1-15(26)19(12-16-6-4-3-5-7-16)24-20(27)14-25(2)13-17-8-10-18(11-9-17)28-21(22)23/h3-11,19,21H,12-14H2,1-2H3,(H,24,27)/p+1/t19-/m1/s1.
What are the key properties of [4-(difluoromethoxy)phenyl]methyl-methyl-[2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl]azanium?
[4-(difluoromethoxy)phenyl]methyl-methyl-[2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl]azanium has a molecular weight of 391.44 g/mol, XLogP of 1.62, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(difluoromethoxy)phenyl]methyl-methyl-[2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl]azanium is sourced from PubChem (CID 9023713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).