2,3,4,5,6-pentafluoro-N-[(2S)-3-hydroxy-1-(2-morpholin-4-ylethylamino)-1-oxopropan-2-yl]benzamide

C16H18F5N3O4 — CID 6724423

IUPAC2,3,4,5,6-pentafluoro-N-[(2S)-3-hydroxy-1-(2-morpholin-4-ylethylamino)-1-oxopropan-2-yl]benzamide
SMILESO=C(N[C@@H](CO)C(=O)NCCN1CCOCC1)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C16H18F5N3O4/c17-10-9(11(18)13(20)14(21)12(10)19)16(27)23-8(7-25)15(26)22-1-2-24-3-5-28-6-4-24/h8,25H,1-7H2,(H,22,26)(H,23,27)/t8-/m0/s1
InChIKeyCNOBTPMLLRGUNK-QMMMGPOBSA-N
MW411.33 g/mol
LogP-0.08
Rot. Bonds7

About 2,3,4,5,6-pentafluoro-N-[(2S)-3-hydroxy-1-(2-morpholin-4-ylethylamino)-1-oxopropan-2-yl]benzamide

2,3,4,5,6-pentafluoro-N-[(2S)-3-hydroxy-1-(2-morpholin-4-ylethylamino)-1-oxopropan-2-yl]benzamide (PubChem CID 6724423) has the molecular formula C16H18F5N3O4 and a molecular weight of 411.33 g/mol. Its IUPAC name is 2,3,4,5,6-pentafluoro-N-[(2S)-3-hydroxy-1-(2-morpholin-4-ylethylamino)-1-oxopropan-2-yl]benzamide.

Molecular Properties

Compound Name2,3,4,5,6-pentafluoro-N-[(2S)-3-hydroxy-1-(2-morpholin-4-ylethylamino)-1-oxopropan-2-yl]benzamide
PubChem CID6724423
Molecular FormulaC16H18F5N3O4
Molecular Weight411.33 g/mol
Exact Mass411.12
IUPAC Name2,3,4,5,6-pentafluoro-N-[(2S)-3-hydroxy-1-(2-morpholin-4-ylethylamino)-1-oxopropan-2-yl]benzamide
SMILESO=C(N[C@@H](CO)C(=O)NCCN1CCOCC1)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C16H18F5N3O4/c17-10-9(11(18)13(20)14(21)12(10)19)16(27)23-8(7-25)15(26)22-1-2-24-3-5-28-6-4-24/h8,25H,1-7H2,(H,22,26)(H,23,27)/t8-/m0/s1
InChIKeyCNOBTPMLLRGUNK-QMMMGPOBSA-N
XLogP-0.08
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.33
LogP ≤ 5-0.08
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'}

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Related Compounds

(2S)-3-hydroxy-N-(2-morpholin-4-ylethyl)-2-(2-phenylpropanoylamino)propanamide
CID 6722979
N-[(2S)-3-hydroxy-1-(2-morpholin-4-ylethylamino)-1-oxopropan-2-yl]-2-oxoimidazolidine-4-carboxamide
CID 6722752
(2S)-3-hydroxy-2-[[2-(3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetyl]amino]-N-(2-morpholin-4-ylethyl)propanamide
CID 6723470
2-amino-N-(2-morpholin-4-ylethyl)propanamide;dihydrochloride
CID 119827782
(2R)-4-methyl-2-(2-morpholin-4-ylethylcarbamoylamino)pentanoic acid
CID 78976341
1-(2-morpholin-4-ylethyl)-3-propylurea
CID 4583080
(2S)-3-hydroxy-2-[[2-(7-methoxy-2-oxochromen-4-yl)acetyl]amino]-N-(2-morpholin-4-ylethyl)propanamide
CID 6723132
2-(aminomethyl)-4,4-dimethyl-N-(2-morpholin-4-ylethyl)pentanamide
CID 107471024
(2R)-2-amino-3,3-dimethyl-N-(2-morpholin-4-ylethyl)butanamide
CID 83300699
N-[2-(2-morpholin-4-ylethylamino)-2-oxo-1-phenylethyl]benzamide
CID 100963826
2-amino-3-ethyl-N-(2-morpholin-4-ylethyl)pentanamide
CID 67174978
1-methyl-N-(2-morpholin-4-ylethyl)-3-propan-2-ylpyrazole-5-carboxamide
CID 70761922

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6-pentafluoro-N-[(2S)-3-hydroxy-1-(2-morpholin-4-ylethylamino)-1-oxopropan-2-yl]benzamide?
The IUPAC name of 2,3,4,5,6-pentafluoro-N-[(2S)-3-hydroxy-1-(2-morpholin-4-ylethylamino)-1-oxopropan-2-yl]benzamide (CID 6724423) is 2,3,4,5,6-pentafluoro-N-[(2S)-3-hydroxy-1-(2-morpholin-4-ylethylamino)-1-oxopropan-2-yl]benzamide.
What is the SMILES notation for 2,3,4,5,6-pentafluoro-N-[(2S)-3-hydroxy-1-(2-morpholin-4-ylethylamino)-1-oxopropan-2-yl]benzamide?
The canonical SMILES for 2,3,4,5,6-pentafluoro-N-[(2S)-3-hydroxy-1-(2-morpholin-4-ylethylamino)-1-oxopropan-2-yl]benzamide is O=C(N[C@@H](CO)C(=O)NCCN1CCOCC1)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 2,3,4,5,6-pentafluoro-N-[(2S)-3-hydroxy-1-(2-morpholin-4-ylethylamino)-1-oxopropan-2-yl]benzamide?
The InChIKey is CNOBTPMLLRGUNK-QMMMGPOBSA-N. The full InChI is InChI=1S/C16H18F5N3O4/c17-10-9(11(18)13(20)14(21)12(10)19)16(27)23-8(7-25)15(26)22-1-2-24-3-5-28-6-4-24/h8,25H,1-7H2,(H,22,26)(H,23,27)/t8-/m0/s1.
What are the key properties of 2,3,4,5,6-pentafluoro-N-[(2S)-3-hydroxy-1-(2-morpholin-4-ylethylamino)-1-oxopropan-2-yl]benzamide?
2,3,4,5,6-pentafluoro-N-[(2S)-3-hydroxy-1-(2-morpholin-4-ylethylamino)-1-oxopropan-2-yl]benzamide has a molecular weight of 411.33 g/mol, XLogP of -0.08, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6-pentafluoro-N-[(2S)-3-hydroxy-1-(2-morpholin-4-ylethylamino)-1-oxopropan-2-yl]benzamide is sourced from PubChem (CID 6724423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).