[2-[[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]amino]-2-oxoethyl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium

C22H28F2N3O3+ — CID 8914596

IUPAC[2-[[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]amino]-2-oxoethyl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
SMILESCC(C)NC(=O)C[NH+](C)CC(=O)N[C@@H](c1ccccc1)c1ccc(OC(F)F)cc1
InChIInChI=1S/C22H27F2N3O3/c1-15(2)25-19(28)13-27(3)14-20(29)26-21(16-7-5-4-6-8-16)17-9-11-18(12-10-17)30-22(23)24/h4-12,15,21-22H,13-14H2,1-3H3,(H,25,28)(H,26,29)/p+1/t21-/m0/s1
InChIKeyOHJSDBIHIIDLKN-NRFANRHFSA-O
MW420.48 g/mol
LogP1.53
Rot. Bonds10

About [2-[[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]amino]-2-oxoethyl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium

[2-[[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]amino]-2-oxoethyl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium (PubChem CID 8914596) has the molecular formula C22H28F2N3O3+ and a molecular weight of 420.48 g/mol. Its IUPAC name is [2-[[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]amino]-2-oxoethyl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium.

Molecular Properties

Compound Name[2-[[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]amino]-2-oxoethyl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
PubChem CID8914596
Molecular FormulaC22H28F2N3O3+
Molecular Weight420.48 g/mol
Exact Mass420.21
IUPAC Name[2-[[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]amino]-2-oxoethyl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
SMILESCC(C)NC(=O)C[NH+](C)CC(=O)N[C@@H](c1ccccc1)c1ccc(OC(F)F)cc1
InChIInChI=1S/C22H27F2N3O3/c1-15(2)25-19(28)13-27(3)14-20(29)26-21(16-7-5-4-6-8-16)17-9-11-18(12-10-17)30-22(23)24/h4-12,15,21-22H,13-14H2,1-3H3,(H,25,28)(H,26,29)/p+1/t21-/m0/s1
InChIKeyOHJSDBIHIIDLKN-NRFANRHFSA-O
XLogP1.53
TPSA71.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.48
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze [2-[[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]amino]-2-oxoethyl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium with MolForge

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Related Compounds

[2-(benzhydrylamino)-2-oxoethyl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
CID 9048967
[2-[[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]amino]-2-oxoethyl] propanoate
CID 9015107
N-[(R)-[4-(difluoromethoxy)phenyl]-phenylmethyl]-2-(4-methylphenoxy)acetamide
CID 9012238
[2-[[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]amino]-2-oxoethyl] 2-methoxyacetate
CID 9230220
2-cyclopentylsulfanyl-N-[(R)-[4-(difluoromethoxy)phenyl]-phenylmethyl]acetamide
CID 9342283
[2-(benzhydrylamino)-2-oxoethyl]-[2-(dimethylamino)-2-oxoethyl]-methylazanium
CID 8711950
N-[[4-(difluoromethoxy)phenyl]-phenylmethyl]-3-[(2-phenylacetyl)amino]propanamide
CID 24597044
methyl 3-[2-[[(R)-[4-(difluoromethoxy)phenyl]-phenylmethyl]amino]-2-oxoethyl]sulfanylpropanoate
CID 9344503
N-[(R)-[4-(difluoromethoxy)phenyl]-phenylmethyl]-2-(4-methylpiperidin-1-ium-1-yl)acetamide
CID 8558326
ethyl 2-[2-[[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]amino]-2-oxoethyl]sulfanylacetate
CID 8594821
[2-[[(R)-[4-(difluoromethoxy)phenyl]-phenylmethyl]amino]-2-oxoethyl] cyclobutanecarboxylate
CID 9202083
[4-(difluoromethoxy)phenyl]methyl-methyl-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]azanium
CID 9023444

Frequently Asked Questions

What is the IUPAC name of [2-[[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]amino]-2-oxoethyl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium?
The IUPAC name of [2-[[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]amino]-2-oxoethyl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium (CID 8914596) is [2-[[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]amino]-2-oxoethyl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium.
What is the SMILES notation for [2-[[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]amino]-2-oxoethyl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium?
The canonical SMILES for [2-[[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]amino]-2-oxoethyl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium is CC(C)NC(=O)C[NH+](C)CC(=O)N[C@@H](c1ccccc1)c1ccc(OC(F)F)cc1.
What is the InChIKey of [2-[[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]amino]-2-oxoethyl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium?
The InChIKey is OHJSDBIHIIDLKN-NRFANRHFSA-O. The full InChI is InChI=1S/C22H27F2N3O3/c1-15(2)25-19(28)13-27(3)14-20(29)26-21(16-7-5-4-6-8-16)17-9-11-18(12-10-17)30-22(23)24/h4-12,15,21-22H,13-14H2,1-3H3,(H,25,28)(H,26,29)/p+1/t21-/m0/s1.
What are the key properties of [2-[[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]amino]-2-oxoethyl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium?
[2-[[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]amino]-2-oxoethyl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium has a molecular weight of 420.48 g/mol, XLogP of 1.53, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]amino]-2-oxoethyl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium is sourced from PubChem (CID 8914596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).