(1S)-1-(3-fluoro-2-methylphenyl)-N-hydroxy-3-pyrimidin-5-ylcyclopent-2-ene-1-carboxamide

C17H16FN3O2 — CID 86302983

IUPAC(1S)-1-(3-fluoro-2-methylphenyl)-N-hydroxy-3-pyrimidin-5-ylcyclopent-2-ene-1-carboxamide
SMILESCc1c(F)cccc1[C@@]1(C(=O)NO)C=C(c2cncnc2)CC1
InChIInChI=1S/C17H16FN3O2/c1-11-14(3-2-4-15(11)18)17(16(22)21-23)6-5-12(7-17)13-8-19-10-20-9-13/h2-4,7-10,23H,5-6H2,1H3,(H,21,22)/t17-/m0/s1
InChIKeyWIBZOPAYZTWUAG-KRWDZBQOSA-N
MW313.33 g/mol
LogP2.54
Rot. Bonds3

About (1S)-1-(3-fluoro-2-methylphenyl)-N-hydroxy-3-pyrimidin-5-ylcyclopent-2-ene-1-carboxamide

(1S)-1-(3-fluoro-2-methylphenyl)-N-hydroxy-3-pyrimidin-5-ylcyclopent-2-ene-1-carboxamide (PubChem CID 86302983) has the molecular formula C17H16FN3O2 and a molecular weight of 313.33 g/mol. Its IUPAC name is (1S)-1-(3-fluoro-2-methylphenyl)-N-hydroxy-3-pyrimidin-5-ylcyclopent-2-ene-1-carboxamide.

Molecular Properties

Compound Name(1S)-1-(3-fluoro-2-methylphenyl)-N-hydroxy-3-pyrimidin-5-ylcyclopent-2-ene-1-carboxamide
PubChem CID86302983
Molecular FormulaC17H16FN3O2
Molecular Weight313.33 g/mol
Exact Mass313.12
IUPAC Name(1S)-1-(3-fluoro-2-methylphenyl)-N-hydroxy-3-pyrimidin-5-ylcyclopent-2-ene-1-carboxamide
SMILESCc1c(F)cccc1[C@@]1(C(=O)NO)C=C(c2cncnc2)CC1
InChIInChI=1S/C17H16FN3O2/c1-11-14(3-2-4-15(11)18)17(16(22)21-23)6-5-12(7-17)13-8-19-10-20-9-13/h2-4,7-10,23H,5-6H2,1H3,(H,21,22)/t17-/m0/s1
InChIKeyWIBZOPAYZTWUAG-KRWDZBQOSA-N
XLogP2.54
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-fluoro-2-methylphenyl)-N-hydroxy-3-pyrimidin-5-ylcyclopent-2-ene-1-carboxamide?
The IUPAC name of (1S)-1-(3-fluoro-2-methylphenyl)-N-hydroxy-3-pyrimidin-5-ylcyclopent-2-ene-1-carboxamide (CID 86302983) is (1S)-1-(3-fluoro-2-methylphenyl)-N-hydroxy-3-pyrimidin-5-ylcyclopent-2-ene-1-carboxamide.
What is the SMILES notation for (1S)-1-(3-fluoro-2-methylphenyl)-N-hydroxy-3-pyrimidin-5-ylcyclopent-2-ene-1-carboxamide?
The canonical SMILES for (1S)-1-(3-fluoro-2-methylphenyl)-N-hydroxy-3-pyrimidin-5-ylcyclopent-2-ene-1-carboxamide is Cc1c(F)cccc1[C@@]1(C(=O)NO)C=C(c2cncnc2)CC1.
What is the InChIKey of (1S)-1-(3-fluoro-2-methylphenyl)-N-hydroxy-3-pyrimidin-5-ylcyclopent-2-ene-1-carboxamide?
The InChIKey is WIBZOPAYZTWUAG-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H16FN3O2/c1-11-14(3-2-4-15(11)18)17(16(22)21-23)6-5-12(7-17)13-8-19-10-20-9-13/h2-4,7-10,23H,5-6H2,1H3,(H,21,22)/t17-/m0/s1.
What are the key properties of (1S)-1-(3-fluoro-2-methylphenyl)-N-hydroxy-3-pyrimidin-5-ylcyclopent-2-ene-1-carboxamide?
(1S)-1-(3-fluoro-2-methylphenyl)-N-hydroxy-3-pyrimidin-5-ylcyclopent-2-ene-1-carboxamide has a molecular weight of 313.33 g/mol, XLogP of 2.54, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3-fluoro-2-methylphenyl)-N-hydroxy-3-pyrimidin-5-ylcyclopent-2-ene-1-carboxamide is sourced from PubChem (CID 86302983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).