2,3,4,5,6-pentafluoro-N-[(2S)-3-hydroxy-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]benzamide

C18H16F5N5O3 — CID 6724410

IUPAC2,3,4,5,6-pentafluoro-N-[(2S)-3-hydroxy-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]benzamide
SMILESO=C(N[C@@H](CO)C(=O)N1CCN(c2ncccn2)CC1)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C18H16F5N5O3/c19-11-10(12(20)14(22)15(23)13(11)21)16(30)26-9(8-29)17(31)27-4-6-28(7-5-27)18-24-2-1-3-25-18/h1-3,9,29H,4-8H2,(H,26,30)/t9-/m0/s1
InChIKeyRMENTOLGFNBQKJ-VIFPVBQESA-N
MW445.35 g/mol
LogP0.61
Rot. Bonds5

About 2,3,4,5,6-pentafluoro-N-[(2S)-3-hydroxy-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]benzamide

2,3,4,5,6-pentafluoro-N-[(2S)-3-hydroxy-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]benzamide (PubChem CID 6724410) has the molecular formula C18H16F5N5O3 and a molecular weight of 445.35 g/mol. Its IUPAC name is 2,3,4,5,6-pentafluoro-N-[(2S)-3-hydroxy-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]benzamide.

Molecular Properties

Compound Name2,3,4,5,6-pentafluoro-N-[(2S)-3-hydroxy-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]benzamide
PubChem CID6724410
Molecular FormulaC18H16F5N5O3
Molecular Weight445.35 g/mol
Exact Mass445.12
IUPAC Name2,3,4,5,6-pentafluoro-N-[(2S)-3-hydroxy-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]benzamide
SMILESO=C(N[C@@H](CO)C(=O)N1CCN(c2ncccn2)CC1)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C18H16F5N5O3/c19-11-10(12(20)14(22)15(23)13(11)21)16(30)26-9(8-29)17(31)27-4-6-28(7-5-27)18-24-2-1-3-25-18/h1-3,9,29H,4-8H2,(H,26,30)/t9-/m0/s1
InChIKeyRMENTOLGFNBQKJ-VIFPVBQESA-N
XLogP0.61
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.35
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

N-[3-hydroxy-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]benzamide
CID 5096107
N-[(2S)-3-hydroxy-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]-2-pyridin-4-ylacetamide
CID 6724757
N-[3-hydroxy-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]-2-naphthalen-1-ylacetamide
CID 5009580
N-[3-hydroxy-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]-2-oxoimidazolidine-4-carboxamide
CID 4039151
benzyl 4-[(2S)-3-hydroxy-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]propanoyl]-1,4-diazepane-1-carboxylate
CID 6724406
N-[(2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]pyrazine-2-carboxamide
CID 6724640
N-[(2S)-3-hydroxy-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]-2-(3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetamide
CID 6723457
4-chloro-N-[(2S)-4-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)pentan-2-yl]pyridine-2-carboxamide
CID 37345713
1,2-bis(4-pyrimidin-2-ylpiperazin-1-yl)ethane-1,2-dione
CID 3412822
N-[3-hydroxy-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]quinoline-4-carboxamide
CID 3276520
N-[1-[4-(4-fluorophenyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-2H-benzotriazole-5-carboxamide
CID 6416152
tert-butyl N-[4-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)pentan-2-yl]carbamate
CID 57169179

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6-pentafluoro-N-[(2S)-3-hydroxy-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]benzamide?
The IUPAC name of 2,3,4,5,6-pentafluoro-N-[(2S)-3-hydroxy-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]benzamide (CID 6724410) is 2,3,4,5,6-pentafluoro-N-[(2S)-3-hydroxy-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]benzamide.
What is the SMILES notation for 2,3,4,5,6-pentafluoro-N-[(2S)-3-hydroxy-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]benzamide?
The canonical SMILES for 2,3,4,5,6-pentafluoro-N-[(2S)-3-hydroxy-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]benzamide is O=C(N[C@@H](CO)C(=O)N1CCN(c2ncccn2)CC1)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-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]benzamide?
The InChIKey is RMENTOLGFNBQKJ-VIFPVBQESA-N. The full InChI is InChI=1S/C18H16F5N5O3/c19-11-10(12(20)14(22)15(23)13(11)21)16(30)26-9(8-29)17(31)27-4-6-28(7-5-27)18-24-2-1-3-25-18/h1-3,9,29H,4-8H2,(H,26,30)/t9-/m0/s1.
What are the key properties of 2,3,4,5,6-pentafluoro-N-[(2S)-3-hydroxy-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]benzamide?
2,3,4,5,6-pentafluoro-N-[(2S)-3-hydroxy-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]benzamide has a molecular weight of 445.35 g/mol, XLogP of 0.61, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6-pentafluoro-N-[(2S)-3-hydroxy-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]benzamide is sourced from PubChem (CID 6724410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).