[(1S)-1-(2-chlorophenyl)ethyl]-[(2S)-1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl]azanium

C19H20ClF3N3O2+ — CID 7999065

IUPAC[(1S)-1-(2-chlorophenyl)ethyl]-[(2S)-1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl]azanium
SMILESC[C@H]([NH2+][C@@H](C)c1ccccc1Cl)C(=O)NCC(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C19H19ClF3N3O2/c1-10(12-5-3-4-6-13(12)20)25-11(2)19(28)24-9-16(27)26-15-8-7-14(21)17(22)18(15)23/h3-8,10-11,25H,9H2,1-2H3,(H,24,28)(H,26,27)/p+1/t10-,11-/m0/s1
InChIKeyRXXDJDHNPGKHFG-QWRGUYRKSA-O
MW414.84 g/mol
LogP2.53
Rot. Bonds7

About [(1S)-1-(2-chlorophenyl)ethyl]-[(2S)-1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl]azanium

[(1S)-1-(2-chlorophenyl)ethyl]-[(2S)-1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl]azanium (PubChem CID 7999065) has the molecular formula C19H20ClF3N3O2+ and a molecular weight of 414.84 g/mol. Its IUPAC name is [(1S)-1-(2-chlorophenyl)ethyl]-[(2S)-1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl]azanium.

Molecular Properties

Compound Name[(1S)-1-(2-chlorophenyl)ethyl]-[(2S)-1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl]azanium
PubChem CID7999065
Molecular FormulaC19H20ClF3N3O2+
Molecular Weight414.84 g/mol
Exact Mass414.12
IUPAC Name[(1S)-1-(2-chlorophenyl)ethyl]-[(2S)-1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl]azanium
SMILESC[C@H]([NH2+][C@@H](C)c1ccccc1Cl)C(=O)NCC(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C19H19ClF3N3O2/c1-10(12-5-3-4-6-13(12)20)25-11(2)19(28)24-9-16(27)26-15-8-7-14(21)17(22)18(15)23/h3-8,10-11,25H,9H2,1-2H3,(H,24,28)(H,26,27)/p+1/t10-,11-/m0/s1
InChIKeyRXXDJDHNPGKHFG-QWRGUYRKSA-O
XLogP2.53
TPSA74.81 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.84
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[(1R)-1-(2-bromophenyl)ethyl]amino]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide
CID 40942268
2-[1-(2-fluorophenyl)ethylsulfanyl]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide
CID 49154304
2-amino-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide;hydrochloride
CID 119268558
(2S)-2-(2,5-dichlorophenoxy)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide
CID 40811109
[(1R)-1-(2-chlorophenyl)ethyl]-[(2S)-1-(methylamino)-1-oxopropan-2-yl]azanium
CID 9410215
2-(2-methylpropylcarbamoylamino)-N-(2,3,4-trifluorophenyl)acetamide
CID 41468828
2-[[(4-chlorophenyl)-phenylmethyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 4858348
2-(4-hydroxypiperidin-1-yl)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide
CID 46614754
2-(3-acetylphenoxy)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide
CID 51141716
N-(5-chloro-2-fluorophenyl)-2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]acetamide
CID 9306583
[1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 2-bromo-5-fluorobenzoate
CID 46611062
(2R)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide
CID 2515229

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(2-chlorophenyl)ethyl]-[(2S)-1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl]azanium?
The IUPAC name of [(1S)-1-(2-chlorophenyl)ethyl]-[(2S)-1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl]azanium (CID 7999065) is [(1S)-1-(2-chlorophenyl)ethyl]-[(2S)-1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl]azanium.
What is the SMILES notation for [(1S)-1-(2-chlorophenyl)ethyl]-[(2S)-1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl]azanium?
The canonical SMILES for [(1S)-1-(2-chlorophenyl)ethyl]-[(2S)-1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl]azanium is C[C@H]([NH2+][C@@H](C)c1ccccc1Cl)C(=O)NCC(=O)Nc1ccc(F)c(F)c1F.
What is the InChIKey of [(1S)-1-(2-chlorophenyl)ethyl]-[(2S)-1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl]azanium?
The InChIKey is RXXDJDHNPGKHFG-QWRGUYRKSA-O. The full InChI is InChI=1S/C19H19ClF3N3O2/c1-10(12-5-3-4-6-13(12)20)25-11(2)19(28)24-9-16(27)26-15-8-7-14(21)17(22)18(15)23/h3-8,10-11,25H,9H2,1-2H3,(H,24,28)(H,26,27)/p+1/t10-,11-/m0/s1.
What are the key properties of [(1S)-1-(2-chlorophenyl)ethyl]-[(2S)-1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl]azanium?
[(1S)-1-(2-chlorophenyl)ethyl]-[(2S)-1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl]azanium has a molecular weight of 414.84 g/mol, XLogP of 2.53, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(2-chlorophenyl)ethyl]-[(2S)-1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl]azanium is sourced from PubChem (CID 7999065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).