(2S)-2-[[(1R)-1-(2-bromophenyl)ethyl]amino]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide

C19H19BrF3N3O2 — CID 40942268

IUPAC(2S)-2-[[(1R)-1-(2-bromophenyl)ethyl]amino]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide
SMILESC[C@H](N[C@H](C)c1ccccc1Br)C(=O)NCC(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C19H19BrF3N3O2/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)/t10-,11+/m1/s1
InChIKeyKEPLPZHCFYZPAW-MNOVXSKESA-N
MW458.28 g/mol
LogP3.66
Rot. Bonds7

About (2S)-2-[[(1R)-1-(2-bromophenyl)ethyl]amino]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide

(2S)-2-[[(1R)-1-(2-bromophenyl)ethyl]amino]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide (PubChem CID 40942268) has the molecular formula C19H19BrF3N3O2 and a molecular weight of 458.28 g/mol. Its IUPAC name is (2S)-2-[[(1R)-1-(2-bromophenyl)ethyl]amino]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[[(1R)-1-(2-bromophenyl)ethyl]amino]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide
PubChem CID40942268
Molecular FormulaC19H19BrF3N3O2
Molecular Weight458.28 g/mol
Exact Mass457.06
IUPAC Name(2S)-2-[[(1R)-1-(2-bromophenyl)ethyl]amino]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide
SMILESC[C@H](N[C@H](C)c1ccccc1Br)C(=O)NCC(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C19H19BrF3N3O2/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)/t10-,11+/m1/s1
InChIKeyKEPLPZHCFYZPAW-MNOVXSKESA-N
XLogP3.66
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.28
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(2-fluorophenyl)ethylsulfanyl]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide
CID 49154304
[(1S)-1-(2-chlorophenyl)ethyl]-[(2S)-1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl]azanium
CID 7999065
2-amino-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide;hydrochloride
CID 119268558
[1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 2-bromo-5-fluorobenzoate
CID 46611062
[2-(2-bromoanilino)-2-oxoethyl]-methyl-[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]azanium
CID 2554905
2-(2-methylpropylcarbamoylamino)-N-(2,3,4-trifluorophenyl)acetamide
CID 41468828
2-(furan-2-ylmethylsulfanyl)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide
CID 112781027
N-(2-bromophenyl)-2-[1-(2-fluorophenyl)ethylamino]acetamide
CID 18086074
1-(2-propan-2-ylphenyl)-3-(2,3,4-trifluorophenyl)urea
CID 108892439
2-[4-(2-methyl-2-phenylpropanoyl)piperazin-1-yl]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide
CID 46571611
[1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] (E)-3-(3-bromophenyl)prop-2-enoate
CID 6216226
2-[1-(2-bromophenyl)ethylamino]-N-(4,5-dimethyl-1,3-thiazol-2-yl)propanamide
CID 112811581

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1R)-1-(2-bromophenyl)ethyl]amino]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide?
The IUPAC name of (2S)-2-[[(1R)-1-(2-bromophenyl)ethyl]amino]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide (CID 40942268) is (2S)-2-[[(1R)-1-(2-bromophenyl)ethyl]amino]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide.
What is the SMILES notation for (2S)-2-[[(1R)-1-(2-bromophenyl)ethyl]amino]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide?
The canonical SMILES for (2S)-2-[[(1R)-1-(2-bromophenyl)ethyl]amino]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide is C[C@H](N[C@H](C)c1ccccc1Br)C(=O)NCC(=O)Nc1ccc(F)c(F)c1F.
What is the InChIKey of (2S)-2-[[(1R)-1-(2-bromophenyl)ethyl]amino]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide?
The InChIKey is KEPLPZHCFYZPAW-MNOVXSKESA-N. The full InChI is InChI=1S/C19H19BrF3N3O2/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)/t10-,11+/m1/s1.
What are the key properties of (2S)-2-[[(1R)-1-(2-bromophenyl)ethyl]amino]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide?
(2S)-2-[[(1R)-1-(2-bromophenyl)ethyl]amino]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide has a molecular weight of 458.28 g/mol, XLogP of 3.66, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1R)-1-(2-bromophenyl)ethyl]amino]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide is sourced from PubChem (CID 40942268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).