(2S)-N-carbamoyl-2-[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]propanamide

C12H14Cl2FN3O2 — CID 8639441

IUPAC(2S)-N-carbamoyl-2-[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]propanamide
SMILESC[C@H](N[C@@H](C)c1cc(F)c(Cl)cc1Cl)C(=O)NC(N)=O
InChIInChI=1S/C12H14Cl2FN3O2/c1-5(17-6(2)11(19)18-12(16)20)7-3-10(15)9(14)4-8(7)13/h3-6,17H,1-2H3,(H3,16,18,19,20)/t5-,6-/m0/s1
InChIKeyXTHWHQGYMOYRFQ-WDSKDSINSA-N
MW322.17 g/mol
LogP2.37
Rot. Bonds4

About (2S)-N-carbamoyl-2-[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]propanamide

(2S)-N-carbamoyl-2-[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]propanamide (PubChem CID 8639441) has the molecular formula C12H14Cl2FN3O2 and a molecular weight of 322.17 g/mol. Its IUPAC name is (2S)-N-carbamoyl-2-[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]propanamide.

Molecular Properties

Compound Name(2S)-N-carbamoyl-2-[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]propanamide
PubChem CID8639441
Molecular FormulaC12H14Cl2FN3O2
Molecular Weight322.17 g/mol
Exact Mass321.04
IUPAC Name(2S)-N-carbamoyl-2-[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]propanamide
SMILESC[C@H](N[C@@H](C)c1cc(F)c(Cl)cc1Cl)C(=O)NC(N)=O
InChIInChI=1S/C12H14Cl2FN3O2/c1-5(17-6(2)11(19)18-12(16)20)7-3-10(15)9(14)4-8(7)13/h3-6,17H,1-2H3,(H3,16,18,19,20)/t5-,6-/m0/s1
InChIKeyXTHWHQGYMOYRFQ-WDSKDSINSA-N
XLogP2.37
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.17
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]-N-ethylpropanamide
CID 43226363
5-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]pentanamide
CID 103529766
N-carbamoyl-2-[[(1R)-1-(2-methylphenyl)ethyl]amino]propanamide
CID 81374015
(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]propan-1-one
CID 8639901
N-carbamoyl-2-(2-chloro-4,6-difluoroanilino)propanamide
CID 83081905
2-[[2-[[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]acetyl]amino]acetamide
CID 8639839
[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2,4-dichloro-5-fluorobenzoate
CID 8651413
(1R)-1-cyclopentyl-N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]ethanamine
CID 81396255
methyl 2-[1-(2-chloro-4-fluorophenyl)ethylamino]propanoate
CID 60781995
methyl 2-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]acetate
CID 43228865
(2S)-N-cyclopropyl-2-[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]-2-phenylacetamide
CID 9044058
N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-(4-methylphenyl)ethanamine
CID 63448794

Frequently Asked Questions

What is the IUPAC name of (2S)-N-carbamoyl-2-[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]propanamide?
The IUPAC name of (2S)-N-carbamoyl-2-[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]propanamide (CID 8639441) is (2S)-N-carbamoyl-2-[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]propanamide.
What is the SMILES notation for (2S)-N-carbamoyl-2-[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]propanamide?
The canonical SMILES for (2S)-N-carbamoyl-2-[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]propanamide is C[C@H](N[C@@H](C)c1cc(F)c(Cl)cc1Cl)C(=O)NC(N)=O.
What is the InChIKey of (2S)-N-carbamoyl-2-[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]propanamide?
The InChIKey is XTHWHQGYMOYRFQ-WDSKDSINSA-N. The full InChI is InChI=1S/C12H14Cl2FN3O2/c1-5(17-6(2)11(19)18-12(16)20)7-3-10(15)9(14)4-8(7)13/h3-6,17H,1-2H3,(H3,16,18,19,20)/t5-,6-/m0/s1.
What are the key properties of (2S)-N-carbamoyl-2-[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]propanamide?
(2S)-N-carbamoyl-2-[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]propanamide has a molecular weight of 322.17 g/mol, XLogP of 2.37, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-carbamoyl-2-[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]propanamide is sourced from PubChem (CID 8639441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).