5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-N-(1,3-oxazol-4-ylmethyl)hept-6-enamide

C19H21ClFN3O5 — CID 166896144

IUPAC5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-N-(1,3-oxazol-4-ylmethyl)hept-6-enamide
SMILESC=CC(CC(O)CC(=O)NCc1cocn1)NC(=O)COc1ccc(Cl)c(F)c1
InChIInChI=1S/C19H21ClFN3O5/c1-2-12(5-14(25)6-18(26)22-8-13-9-28-11-23-13)24-19(27)10-29-15-3-4-16(20)17(21)7-15/h2-4,7,9,11-12,14,25H,1,5-6,8,10H2,(H,22,26)(H,24,27)
InChIKeyPDOLUBVBZQESOY-UHFFFAOYSA-N
MW425.84 g/mol
LogP1.97
Rot. Bonds11

About 5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-N-(1,3-oxazol-4-ylmethyl)hept-6-enamide

5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-N-(1,3-oxazol-4-ylmethyl)hept-6-enamide (PubChem CID 166896144) has the molecular formula C19H21ClFN3O5 and a molecular weight of 425.84 g/mol. Its IUPAC name is 5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-N-(1,3-oxazol-4-ylmethyl)hept-6-enamide.

Molecular Properties

Compound Name5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-N-(1,3-oxazol-4-ylmethyl)hept-6-enamide
PubChem CID166896144
Molecular FormulaC19H21ClFN3O5
Molecular Weight425.84 g/mol
Exact Mass425.12
IUPAC Name5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-N-(1,3-oxazol-4-ylmethyl)hept-6-enamide
SMILESC=CC(CC(O)CC(=O)NCc1cocn1)NC(=O)COc1ccc(Cl)c(F)c1
InChIInChI=1S/C19H21ClFN3O5/c1-2-12(5-14(25)6-18(26)22-8-13-9-28-11-23-13)24-19(27)10-29-15-3-4-16(20)17(21)7-15/h2-4,7,9,11-12,14,25H,1,5-6,8,10H2,(H,22,26)(H,24,27)
InChIKeyPDOLUBVBZQESOY-UHFFFAOYSA-N
XLogP1.97
TPSA113.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.84
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chloro-3-fluorophenoxy)-N-[4-[2-(3,4-dichlorophenoxy)ethylamino]-2-hydroxyhex-5-enyl]acetamide
CID 138632427
2-(4-chloro-3-fluorophenoxy)-N-ethenylacetamide
CID 155716981
N-[3-bromo-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-oxohex-5-enyl]-2-(4-chloro-3-fluorophenoxy)acetamide
CID 155303373
5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(5-fluoro-3-pyridinyl)methyl]-3-hydroxypentanamide
CID 138736711
(3S)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[2-(4-chloro-3-fluorophenyl)-2-oxoethyl]-3-hydroxypentanamide
CID 166896196
5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[6-(trifluoromethoxy)-3-pyridinyl]hept-6-enamide
CID 170084279
5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-N-[[3-(trifluoromethyl)phenyl]methyl]pentanamide
CID 138736159
5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-N-[[3-(trifluoromethoxy)phenyl]methyl]pentanamide
CID 138736340
2-(4-chloro-3-fluorophenoxy)-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-fluorobutyl]acetamide
CID 138632382
4-chloro-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-3-fluorobenzamide
CID 155264716
2-(4-chloro-3-fluorophenoxy)-N-[(3S)-4-[[2-(3-chlorophenoxy)acetyl]amino]-3-hydroxybutyl]acetamide
CID 155302933
N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxyhex-5-enyl]-6-fluoroquinoline-2-carboxamide
CID 155264852

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-N-(1,3-oxazol-4-ylmethyl)hept-6-enamide?
The IUPAC name of 5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-N-(1,3-oxazol-4-ylmethyl)hept-6-enamide (CID 166896144) is 5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-N-(1,3-oxazol-4-ylmethyl)hept-6-enamide.
What is the SMILES notation for 5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-N-(1,3-oxazol-4-ylmethyl)hept-6-enamide?
The canonical SMILES for 5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-N-(1,3-oxazol-4-ylmethyl)hept-6-enamide is C=CC(CC(O)CC(=O)NCc1cocn1)NC(=O)COc1ccc(Cl)c(F)c1.
What is the InChIKey of 5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-N-(1,3-oxazol-4-ylmethyl)hept-6-enamide?
The InChIKey is PDOLUBVBZQESOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClFN3O5/c1-2-12(5-14(25)6-18(26)22-8-13-9-28-11-23-13)24-19(27)10-29-15-3-4-16(20)17(21)7-15/h2-4,7,9,11-12,14,25H,1,5-6,8,10H2,(H,22,26)(H,24,27).
What are the key properties of 5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-N-(1,3-oxazol-4-ylmethyl)hept-6-enamide?
5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-N-(1,3-oxazol-4-ylmethyl)hept-6-enamide has a molecular weight of 425.84 g/mol, XLogP of 1.97, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-N-(1,3-oxazol-4-ylmethyl)hept-6-enamide is sourced from PubChem (CID 166896144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).