(1S,2S,3R)-2-[4-[5-(difluoromethyl)pyrimidin-2-yl]phenyl]-1-fluoro-N-hydroxy-3-methylcyclopropane-1-carboxamide

C16H14F3N3O2 — CID 158615071

IUPAC(1S,2S,3R)-2-[4-[5-(difluoromethyl)pyrimidin-2-yl]phenyl]-1-fluoro-N-hydroxy-3-methylcyclopropane-1-carboxamide
SMILESC[C@@H]1[C@@H](c2ccc(-c3ncc(C(F)F)cn3)cc2)[C@]1(F)C(=O)NO
InChIInChI=1S/C16H14F3N3O2/c1-8-12(16(8,19)15(23)22-24)9-2-4-10(5-3-9)14-20-6-11(7-21-14)13(17)18/h2-8,12-13,24H,1H3,(H,22,23)/t8-,12+,16+/m1/s1
InChIKeyHXHFSTHMLIIENM-CVKUXFQVSA-N
MW337.30 g/mol
LogP3.03
Rot. Bonds4

About (1S,2S,3R)-2-[4-[5-(difluoromethyl)pyrimidin-2-yl]phenyl]-1-fluoro-N-hydroxy-3-methylcyclopropane-1-carboxamide

(1S,2S,3R)-2-[4-[5-(difluoromethyl)pyrimidin-2-yl]phenyl]-1-fluoro-N-hydroxy-3-methylcyclopropane-1-carboxamide (PubChem CID 158615071) has the molecular formula C16H14F3N3O2 and a molecular weight of 337.30 g/mol. Its IUPAC name is (1S,2S,3R)-2-[4-[5-(difluoromethyl)pyrimidin-2-yl]phenyl]-1-fluoro-N-hydroxy-3-methylcyclopropane-1-carboxamide.

Molecular Properties

Compound Name(1S,2S,3R)-2-[4-[5-(difluoromethyl)pyrimidin-2-yl]phenyl]-1-fluoro-N-hydroxy-3-methylcyclopropane-1-carboxamide
PubChem CID158615071
Molecular FormulaC16H14F3N3O2
Molecular Weight337.30 g/mol
Exact Mass337.10
IUPAC Name(1S,2S,3R)-2-[4-[5-(difluoromethyl)pyrimidin-2-yl]phenyl]-1-fluoro-N-hydroxy-3-methylcyclopropane-1-carboxamide
SMILESC[C@@H]1[C@@H](c2ccc(-c3ncc(C(F)F)cn3)cc2)[C@]1(F)C(=O)NO
InChIInChI=1S/C16H14F3N3O2/c1-8-12(16(8,19)15(23)22-24)9-2-4-10(5-3-9)14-20-6-11(7-21-14)13(17)18/h2-8,12-13,24H,1H3,(H,22,23)/t8-,12+,16+/m1/s1
InChIKeyHXHFSTHMLIIENM-CVKUXFQVSA-N
XLogP3.03
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.30
LogP ≤ 53.03
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,2S,3R)-2-[4-[5-(difluoromethyl)pyrimidin-2-yl]phenyl]-1-fluoro-N-hydroxy-3-methylcyclopropane-1-carboxamide?
The IUPAC name of (1S,2S,3R)-2-[4-[5-(difluoromethyl)pyrimidin-2-yl]phenyl]-1-fluoro-N-hydroxy-3-methylcyclopropane-1-carboxamide (CID 158615071) is (1S,2S,3R)-2-[4-[5-(difluoromethyl)pyrimidin-2-yl]phenyl]-1-fluoro-N-hydroxy-3-methylcyclopropane-1-carboxamide.
What is the SMILES notation for (1S,2S,3R)-2-[4-[5-(difluoromethyl)pyrimidin-2-yl]phenyl]-1-fluoro-N-hydroxy-3-methylcyclopropane-1-carboxamide?
The canonical SMILES for (1S,2S,3R)-2-[4-[5-(difluoromethyl)pyrimidin-2-yl]phenyl]-1-fluoro-N-hydroxy-3-methylcyclopropane-1-carboxamide is C[C@@H]1[C@@H](c2ccc(-c3ncc(C(F)F)cn3)cc2)[C@]1(F)C(=O)NO.
What is the InChIKey of (1S,2S,3R)-2-[4-[5-(difluoromethyl)pyrimidin-2-yl]phenyl]-1-fluoro-N-hydroxy-3-methylcyclopropane-1-carboxamide?
The InChIKey is HXHFSTHMLIIENM-CVKUXFQVSA-N. The full InChI is InChI=1S/C16H14F3N3O2/c1-8-12(16(8,19)15(23)22-24)9-2-4-10(5-3-9)14-20-6-11(7-21-14)13(17)18/h2-8,12-13,24H,1H3,(H,22,23)/t8-,12+,16+/m1/s1.
What are the key properties of (1S,2S,3R)-2-[4-[5-(difluoromethyl)pyrimidin-2-yl]phenyl]-1-fluoro-N-hydroxy-3-methylcyclopropane-1-carboxamide?
(1S,2S,3R)-2-[4-[5-(difluoromethyl)pyrimidin-2-yl]phenyl]-1-fluoro-N-hydroxy-3-methylcyclopropane-1-carboxamide has a molecular weight of 337.30 g/mol, XLogP of 3.03, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R)-2-[4-[5-(difluoromethyl)pyrimidin-2-yl]phenyl]-1-fluoro-N-hydroxy-3-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 158615071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).