N-[(2S,3S)-4,4-difluoro-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzamide

C25H27F2N3O5 — CID 87084829

IUPACN-[(2S,3S)-4,4-difluoro-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzamide
SMILESC[C@@](O)(C(F)F)[C@H](NC(=O)c1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1)C(=O)NO
InChIInChI=1S/C25H27F2N3O5/c1-25(33,24(26)27)21(23(32)29-34)28-22(31)20-10-8-18(9-11-20)3-2-17-4-6-19(7-5-17)16-30-12-14-35-15-13-30/h4-11,21,24,33-34H,12-16H2,1H3,(H,28,31)(H,29,32)/t21-,25+/m1/s1
InChIKeyQNQLYOFTAZBSGC-BWKNWUBXSA-N
MW487.50 g/mol
LogP1.54
Rot. Bonds7

About N-[(2S,3S)-4,4-difluoro-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzamide

N-[(2S,3S)-4,4-difluoro-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzamide (PubChem CID 87084829) has the molecular formula C25H27F2N3O5 and a molecular weight of 487.50 g/mol. Its IUPAC name is N-[(2S,3S)-4,4-difluoro-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzamide.

Molecular Properties

Compound NameN-[(2S,3S)-4,4-difluoro-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzamide
PubChem CID87084829
Molecular FormulaC25H27F2N3O5
Molecular Weight487.50 g/mol
Exact Mass487.19
IUPAC NameN-[(2S,3S)-4,4-difluoro-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzamide
SMILESC[C@@](O)(C(F)F)[C@H](NC(=O)c1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1)C(=O)NO
InChIInChI=1S/C25H27F2N3O5/c1-25(33,24(26)27)21(23(32)29-34)28-22(31)20-10-8-18(9-11-20)3-2-17-4-6-19(7-5-17)16-30-12-14-35-15-13-30/h4-11,21,24,33-34H,12-16H2,1H3,(H,28,31)(H,29,32)/t21-,25+/m1/s1
InChIKeyQNQLYOFTAZBSGC-BWKNWUBXSA-N
XLogP1.54
TPSA111.13 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.50
LogP ≤ 51.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-4,4-difluoro-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzamide?
The IUPAC name of N-[(2S,3S)-4,4-difluoro-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzamide (CID 87084829) is N-[(2S,3S)-4,4-difluoro-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzamide.
What is the SMILES notation for N-[(2S,3S)-4,4-difluoro-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzamide?
The canonical SMILES for N-[(2S,3S)-4,4-difluoro-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzamide is C[C@@](O)(C(F)F)[C@H](NC(=O)c1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1)C(=O)NO.
What is the InChIKey of N-[(2S,3S)-4,4-difluoro-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzamide?
The InChIKey is QNQLYOFTAZBSGC-BWKNWUBXSA-N. The full InChI is InChI=1S/C25H27F2N3O5/c1-25(33,24(26)27)21(23(32)29-34)28-22(31)20-10-8-18(9-11-20)3-2-17-4-6-19(7-5-17)16-30-12-14-35-15-13-30/h4-11,21,24,33-34H,12-16H2,1H3,(H,28,31)(H,29,32)/t21-,25+/m1/s1.
What are the key properties of N-[(2S,3S)-4,4-difluoro-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzamide?
N-[(2S,3S)-4,4-difluoro-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzamide has a molecular weight of 487.50 g/mol, XLogP of 1.54, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-4,4-difluoro-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzamide is sourced from PubChem (CID 87084829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).