(1S,2S,3S)-2-[4-[5-(difluoromethoxy)pyrimidin-2-yl]phenyl]-1-fluoro-N-hydroxy-3-phenylcyclopropane-1-carboxamide

C21H16F3N3O3 — CID 72948227

IUPAC(1S,2S,3S)-2-[4-[5-(difluoromethoxy)pyrimidin-2-yl]phenyl]-1-fluoro-N-hydroxy-3-phenylcyclopropane-1-carboxamide
SMILESO=C(NO)[C@]1(F)[C@H](c2ccccc2)[C@H]1c1ccc(-c2ncc(OC(F)F)cn2)cc1
InChIInChI=1S/C21H16F3N3O3/c22-20(23)30-15-10-25-18(26-11-15)14-8-6-13(7-9-14)17-16(12-4-2-1-3-5-12)21(17,24)19(28)27-29/h1-11,16-17,20,29H,(H,27,28)/t16-,17-,21+/m1/s1
InChIKeyRUTGGTYDBCHEPE-LZJOCLMNSA-N
MW415.37 g/mol
LogP3.84
Rot. Bonds6

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

(1S,2S,3S)-2-[4-[5-(difluoromethoxy)pyrimidin-2-yl]phenyl]-1-fluoro-N-hydroxy-3-phenylcyclopropane-1-carboxamide (PubChem CID 72948227) has the molecular formula C21H16F3N3O3 and a molecular weight of 415.37 g/mol. Its IUPAC name is (1S,2S,3S)-2-[4-[5-(difluoromethoxy)pyrimidin-2-yl]phenyl]-1-fluoro-N-hydroxy-3-phenylcyclopropane-1-carboxamide.

Molecular Properties

Compound Name(1S,2S,3S)-2-[4-[5-(difluoromethoxy)pyrimidin-2-yl]phenyl]-1-fluoro-N-hydroxy-3-phenylcyclopropane-1-carboxamide
PubChem CID72948227
Molecular FormulaC21H16F3N3O3
Molecular Weight415.37 g/mol
Exact Mass415.11
IUPAC Name(1S,2S,3S)-2-[4-[5-(difluoromethoxy)pyrimidin-2-yl]phenyl]-1-fluoro-N-hydroxy-3-phenylcyclopropane-1-carboxamide
SMILESO=C(NO)[C@]1(F)[C@H](c2ccccc2)[C@H]1c1ccc(-c2ncc(OC(F)F)cn2)cc1
InChIInChI=1S/C21H16F3N3O3/c22-20(23)30-15-10-25-18(26-11-15)14-8-6-13(7-9-14)17-16(12-4-2-1-3-5-12)21(17,24)19(28)27-29/h1-11,16-17,20,29H,(H,27,28)/t16-,17-,21+/m1/s1
InChIKeyRUTGGTYDBCHEPE-LZJOCLMNSA-N
XLogP3.84
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.37
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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,3S)-2-[4-[5-(difluoromethoxy)pyrimidin-2-yl]phenyl]-1-fluoro-N-hydroxy-3-phenylcyclopropane-1-carboxamide?
The IUPAC name of (1S,2S,3S)-2-[4-[5-(difluoromethoxy)pyrimidin-2-yl]phenyl]-1-fluoro-N-hydroxy-3-phenylcyclopropane-1-carboxamide (CID 72948227) is (1S,2S,3S)-2-[4-[5-(difluoromethoxy)pyrimidin-2-yl]phenyl]-1-fluoro-N-hydroxy-3-phenylcyclopropane-1-carboxamide.
What is the SMILES notation for (1S,2S,3S)-2-[4-[5-(difluoromethoxy)pyrimidin-2-yl]phenyl]-1-fluoro-N-hydroxy-3-phenylcyclopropane-1-carboxamide?
The canonical SMILES for (1S,2S,3S)-2-[4-[5-(difluoromethoxy)pyrimidin-2-yl]phenyl]-1-fluoro-N-hydroxy-3-phenylcyclopropane-1-carboxamide is O=C(NO)[C@]1(F)[C@H](c2ccccc2)[C@H]1c1ccc(-c2ncc(OC(F)F)cn2)cc1.
What is the InChIKey of (1S,2S,3S)-2-[4-[5-(difluoromethoxy)pyrimidin-2-yl]phenyl]-1-fluoro-N-hydroxy-3-phenylcyclopropane-1-carboxamide?
The InChIKey is RUTGGTYDBCHEPE-LZJOCLMNSA-N. The full InChI is InChI=1S/C21H16F3N3O3/c22-20(23)30-15-10-25-18(26-11-15)14-8-6-13(7-9-14)17-16(12-4-2-1-3-5-12)21(17,24)19(28)27-29/h1-11,16-17,20,29H,(H,27,28)/t16-,17-,21+/m1/s1.
What are the key properties of (1S,2S,3S)-2-[4-[5-(difluoromethoxy)pyrimidin-2-yl]phenyl]-1-fluoro-N-hydroxy-3-phenylcyclopropane-1-carboxamide?
(1S,2S,3S)-2-[4-[5-(difluoromethoxy)pyrimidin-2-yl]phenyl]-1-fluoro-N-hydroxy-3-phenylcyclopropane-1-carboxamide has a molecular weight of 415.37 g/mol, XLogP of 3.84, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S)-2-[4-[5-(difluoromethoxy)pyrimidin-2-yl]phenyl]-1-fluoro-N-hydroxy-3-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 72948227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).