(2S)-3-hydroxy-N-(1,2-oxazol-3-yl)-2-[3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoylamino]propanamide

C15H10F5N3O4 — CID 6724492

IUPAC(2S)-3-hydroxy-N-(1,2-oxazol-3-yl)-2-[3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoylamino]propanamide
SMILESO=C(C=Cc1c(F)c(F)c(F)c(F)c1F)N[C@@H](CO)C(=O)Nc1ccon1
InChIInChI=1S/C15H10F5N3O4/c16-10-6(11(17)13(19)14(20)12(10)18)1-2-9(25)21-7(5-24)15(26)22-8-3-4-27-23-8/h1-4,7,24H,5H2,(H,21,25)(H,22,23,26)/t7-/m0/s1
InChIKeySYTJKDNTEXMHQZ-ZETCQYMHSA-N
MW391.25 g/mol
LogP1.50
Rot. Bonds6

About (2S)-3-hydroxy-N-(1,2-oxazol-3-yl)-2-[3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoylamino]propanamide

(2S)-3-hydroxy-N-(1,2-oxazol-3-yl)-2-[3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoylamino]propanamide (PubChem CID 6724492) has the molecular formula C15H10F5N3O4 and a molecular weight of 391.25 g/mol. Its IUPAC name is (2S)-3-hydroxy-N-(1,2-oxazol-3-yl)-2-[3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoylamino]propanamide.

Molecular Properties

Compound Name(2S)-3-hydroxy-N-(1,2-oxazol-3-yl)-2-[3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoylamino]propanamide
PubChem CID6724492
Molecular FormulaC15H10F5N3O4
Molecular Weight391.25 g/mol
Exact Mass391.06
IUPAC Name(2S)-3-hydroxy-N-(1,2-oxazol-3-yl)-2-[3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoylamino]propanamide
SMILESO=C(C=Cc1c(F)c(F)c(F)c(F)c1F)N[C@@H](CO)C(=O)Nc1ccon1
InChIInChI=1S/C15H10F5N3O4/c16-10-6(11(17)13(19)14(20)12(10)18)1-2-9(25)21-7(5-24)15(26)22-8-3-4-27-23-8/h1-4,7,24H,5H2,(H,21,25)(H,22,23,26)/t7-/m0/s1
InChIKeySYTJKDNTEXMHQZ-ZETCQYMHSA-N
XLogP1.50
TPSA104.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.25
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-3-hydroxy-N-(1,2-oxazol-3-yl)-2-(3-phenylprop-2-enoylamino)propanamide
CID 6724452
(2S)-3-hydroxy-N-(1,2-oxazol-3-yl)-2-[(2-pyridin-4-ylacetyl)amino]propanamide
CID 6724762
N-[(4-fluorophenyl)methyl]-3-hydroxy-2-[3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoylamino]propanamide
CID 4180033
2,2-difluoro-N-(1,2-oxazol-3-yl)acetamide
CID 103515463
(2S)-N-(cyclohexylmethyl)-3-hydroxy-2-[3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoylamino]propanamide
CID 6724472
N-[3-hydroxy-1-(1,2-oxazol-3-ylamino)-1-oxopropan-2-yl]-2-[3-(trifluoromethyl)anilino]benzamide
CID 4227522
3-hydroxy-2-[[2-(3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetyl]amino]-N-(1,2-oxazol-3-yl)propanamide
CID 3614626
benzyl 4-[3-hydroxy-2-[3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoylamino]propanoyl]-1,4-diazepane-1-carboxylate
CID 4290467
4-methyl-N-(1,2-oxazol-3-yl)pentanamide
CID 130694533
1-(2,6-diethylphenyl)-3-(1,2-oxazol-3-yl)urea
CID 108811838
(2R)-3-hydroxy-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]propanoic acid
CID 80750784
2-(3-methylphenyl)-N-(1,2-oxazol-3-yl)acetamide
CID 6467231

Frequently Asked Questions

What is the IUPAC name of (2S)-3-hydroxy-N-(1,2-oxazol-3-yl)-2-[3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoylamino]propanamide?
The IUPAC name of (2S)-3-hydroxy-N-(1,2-oxazol-3-yl)-2-[3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoylamino]propanamide (CID 6724492) is (2S)-3-hydroxy-N-(1,2-oxazol-3-yl)-2-[3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoylamino]propanamide.
What is the SMILES notation for (2S)-3-hydroxy-N-(1,2-oxazol-3-yl)-2-[3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoylamino]propanamide?
The canonical SMILES for (2S)-3-hydroxy-N-(1,2-oxazol-3-yl)-2-[3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoylamino]propanamide is O=C(C=Cc1c(F)c(F)c(F)c(F)c1F)N[C@@H](CO)C(=O)Nc1ccon1.
What is the InChIKey of (2S)-3-hydroxy-N-(1,2-oxazol-3-yl)-2-[3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoylamino]propanamide?
The InChIKey is SYTJKDNTEXMHQZ-ZETCQYMHSA-N. The full InChI is InChI=1S/C15H10F5N3O4/c16-10-6(11(17)13(19)14(20)12(10)18)1-2-9(25)21-7(5-24)15(26)22-8-3-4-27-23-8/h1-4,7,24H,5H2,(H,21,25)(H,22,23,26)/t7-/m0/s1.
What are the key properties of (2S)-3-hydroxy-N-(1,2-oxazol-3-yl)-2-[3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoylamino]propanamide?
(2S)-3-hydroxy-N-(1,2-oxazol-3-yl)-2-[3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoylamino]propanamide has a molecular weight of 391.25 g/mol, XLogP of 1.50, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-hydroxy-N-(1,2-oxazol-3-yl)-2-[3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoylamino]propanamide is sourced from PubChem (CID 6724492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).