[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 6-(carbamoylamino)hexanoate

C16H19ClF3N3O4 — CID 8859501

IUPAC[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 6-(carbamoylamino)hexanoate
SMILESNC(=O)NCCCCCC(=O)OCC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C16H19ClF3N3O4/c17-12-6-5-10(8-11(12)16(18,19)20)23-13(24)9-27-14(25)4-2-1-3-7-22-15(21)26/h5-6,8H,1-4,7,9H2,(H,23,24)(H3,21,22,26)
InChIKeyXHZSYJUJPIOCEU-UHFFFAOYSA-N
MW409.79 g/mol
LogP3.07
Rot. Bonds9

About [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 6-(carbamoylamino)hexanoate

[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 6-(carbamoylamino)hexanoate (PubChem CID 8859501) has the molecular formula C16H19ClF3N3O4 and a molecular weight of 409.79 g/mol. Its IUPAC name is [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 6-(carbamoylamino)hexanoate.

Molecular Properties

Compound Name[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 6-(carbamoylamino)hexanoate
PubChem CID8859501
Molecular FormulaC16H19ClF3N3O4
Molecular Weight409.79 g/mol
Exact Mass409.10
IUPAC Name[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 6-(carbamoylamino)hexanoate
SMILESNC(=O)NCCCCCC(=O)OCC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C16H19ClF3N3O4/c17-12-6-5-10(8-11(12)16(18,19)20)23-13(24)9-27-14(25)4-2-1-3-7-22-15(21)26/h5-6,8H,1-4,7,9H2,(H,23,24)(H3,21,22,26)
InChIKeyXHZSYJUJPIOCEU-UHFFFAOYSA-N
XLogP3.07
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.79
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 6-acetamidohexanoate
CID 55999875
[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 2-methoxyacetate
CID 8018923
[2-(4-tert-butylanilino)-2-oxoethyl] 6-(carbamoylamino)hexanoate
CID 8859322
[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 35564449
[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 2-(4-chlorophenyl)acetate
CID 7750405
[2-(4-ethylanilino)-2-oxoethyl] 6-(carbamoylamino)hexanoate
CID 8859164
3-amino-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-sulfanylidenepropanamide
CID 43132915
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-ethoxyacetamide
CID 60638343
[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 2-[(1S)-cyclopent-2-en-1-yl]acetate
CID 9065446
2-chloro-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide;ethane
CID 142867328
[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 51517726
N-[4-chloro-3-(trifluoromethyl)phenyl]-3-(pentylamino)propanamide
CID 109032309

Frequently Asked Questions

What is the IUPAC name of [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 6-(carbamoylamino)hexanoate?
The IUPAC name of [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 6-(carbamoylamino)hexanoate (CID 8859501) is [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 6-(carbamoylamino)hexanoate.
What is the SMILES notation for [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 6-(carbamoylamino)hexanoate?
The canonical SMILES for [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 6-(carbamoylamino)hexanoate is NC(=O)NCCCCCC(=O)OCC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 6-(carbamoylamino)hexanoate?
The InChIKey is XHZSYJUJPIOCEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClF3N3O4/c17-12-6-5-10(8-11(12)16(18,19)20)23-13(24)9-27-14(25)4-2-1-3-7-22-15(21)26/h5-6,8H,1-4,7,9H2,(H,23,24)(H3,21,22,26).
What are the key properties of [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 6-(carbamoylamino)hexanoate?
[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 6-(carbamoylamino)hexanoate has a molecular weight of 409.79 g/mol, XLogP of 3.07, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 6-(carbamoylamino)hexanoate is sourced from PubChem (CID 8859501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).