trans-(1R,2S)-2-[4-(5-fluoropyrimidin-2-yl)phenyl]-N-hydroxy-1-methyl-3-phenylcyclopropane-1-carboxamide

C21H18FN3O2 — CID 90209345

IUPACtrans-(1R,2S)-2-[4-(5-fluoropyrimidin-2-yl)phenyl]-N-hydroxy-1-methyl-3-phenylcyclopropane-1-carboxamide
SMILESC[C@@]1(C(=O)NO)C(c2ccccc2)[C@H]1c1ccc(-c2ncc(F)cn2)cc1
InChIInChI=1S/C21H18FN3O2/c1-21(20(26)25-27)17(13-5-3-2-4-6-13)18(21)14-7-9-15(10-8-14)19-23-11-16(22)12-24-19/h2-12,17-18,27H,1H3,(H,25,26)/t17?,18-,21-/m1/s1
InChIKeyRVHCJKCUHUIJMW-WVYCPIKRSA-N
MW363.39 g/mol
LogP3.68
Rot. Bonds4

About trans-(1R,2S)-2-[4-(5-fluoropyrimidin-2-yl)phenyl]-N-hydroxy-1-methyl-3-phenylcyclopropane-1-carboxamide

trans-(1R,2S)-2-[4-(5-fluoropyrimidin-2-yl)phenyl]-N-hydroxy-1-methyl-3-phenylcyclopropane-1-carboxamide (PubChem CID 90209345) has the molecular formula C21H18FN3O2 and a molecular weight of 363.39 g/mol. Its IUPAC name is trans-(1R,2S)-2-[4-(5-fluoropyrimidin-2-yl)phenyl]-N-hydroxy-1-methyl-3-phenylcyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2S)-2-[4-(5-fluoropyrimidin-2-yl)phenyl]-N-hydroxy-1-methyl-3-phenylcyclopropane-1-carboxamide
PubChem CID90209345
Molecular FormulaC21H18FN3O2
Molecular Weight363.39 g/mol
Exact Mass363.14
IUPAC Nametrans-(1R,2S)-2-[4-(5-fluoropyrimidin-2-yl)phenyl]-N-hydroxy-1-methyl-3-phenylcyclopropane-1-carboxamide
SMILESC[C@@]1(C(=O)NO)C(c2ccccc2)[C@H]1c1ccc(-c2ncc(F)cn2)cc1
InChIInChI=1S/C21H18FN3O2/c1-21(20(26)25-27)17(13-5-3-2-4-6-13)18(21)14-7-9-15(10-8-14)19-23-11-16(22)12-24-19/h2-12,17-18,27H,1H3,(H,25,26)/t17?,18-,21-/m1/s1
InChIKeyRVHCJKCUHUIJMW-WVYCPIKRSA-N
XLogP3.68
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.39
LogP ≤ 53.68
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 trans-(1R,2S)-2-[4-(5-fluoropyrimidin-2-yl)phenyl]-N-hydroxy-1-methyl-3-phenylcyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2S)-2-[4-(5-fluoropyrimidin-2-yl)phenyl]-N-hydroxy-1-methyl-3-phenylcyclopropane-1-carboxamide (CID 90209345) is trans-(1R,2S)-2-[4-(5-fluoropyrimidin-2-yl)phenyl]-N-hydroxy-1-methyl-3-phenylcyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2S)-2-[4-(5-fluoropyrimidin-2-yl)phenyl]-N-hydroxy-1-methyl-3-phenylcyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2S)-2-[4-(5-fluoropyrimidin-2-yl)phenyl]-N-hydroxy-1-methyl-3-phenylcyclopropane-1-carboxamide is C[C@@]1(C(=O)NO)C(c2ccccc2)[C@H]1c1ccc(-c2ncc(F)cn2)cc1.
What is the InChIKey of trans-(1R,2S)-2-[4-(5-fluoropyrimidin-2-yl)phenyl]-N-hydroxy-1-methyl-3-phenylcyclopropane-1-carboxamide?
The InChIKey is RVHCJKCUHUIJMW-WVYCPIKRSA-N. The full InChI is InChI=1S/C21H18FN3O2/c1-21(20(26)25-27)17(13-5-3-2-4-6-13)18(21)14-7-9-15(10-8-14)19-23-11-16(22)12-24-19/h2-12,17-18,27H,1H3,(H,25,26)/t17?,18-,21-/m1/s1.
What are the key properties of trans-(1R,2S)-2-[4-(5-fluoropyrimidin-2-yl)phenyl]-N-hydroxy-1-methyl-3-phenylcyclopropane-1-carboxamide?
trans-(1R,2S)-2-[4-(5-fluoropyrimidin-2-yl)phenyl]-N-hydroxy-1-methyl-3-phenylcyclopropane-1-carboxamide has a molecular weight of 363.39 g/mol, XLogP of 3.68, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2S)-2-[4-(5-fluoropyrimidin-2-yl)phenyl]-N-hydroxy-1-methyl-3-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 90209345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).