N-[6-(hydroxyamino)-6-oxohexyl]-4-[[(1S)-2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl]carbamoylamino]benzamide

C29H30F3N5O5 — CID 72705683

IUPACN-[6-(hydroxyamino)-6-oxohexyl]-4-[[(1S)-2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl]carbamoylamino]benzamide
SMILESO=C(CCCCCNC(=O)c1ccc(NC(=O)N[C@H](C(=O)Nc2cccc(C(F)(F)F)c2)c2ccccc2)cc1)NO
InChIInChI=1S/C29H30F3N5O5/c30-29(31,32)21-10-7-11-23(18-21)34-27(40)25(19-8-3-1-4-9-19)36-28(41)35-22-15-13-20(14-16-22)26(39)33-17-6-2-5-12-24(38)37-42/h1,3-4,7-11,13-16,18,25,42H,2,5-6,12,17H2,(H,33,39)(H,34,40)(H,37,38)(H2,35,36,41)/t25-/m0/s1
InChIKeyUJIQBQIFSXGMGX-VWLOTQADSA-N
MW585.58 g/mol
LogP5.00
Rot. Bonds12

About N-[6-(hydroxyamino)-6-oxohexyl]-4-[[(1S)-2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl]carbamoylamino]benzamide

N-[6-(hydroxyamino)-6-oxohexyl]-4-[[(1S)-2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl]carbamoylamino]benzamide (PubChem CID 72705683) has the molecular formula C29H30F3N5O5 and a molecular weight of 585.58 g/mol. Its IUPAC name is N-[6-(hydroxyamino)-6-oxohexyl]-4-[[(1S)-2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl]carbamoylamino]benzamide.

Molecular Properties

Compound NameN-[6-(hydroxyamino)-6-oxohexyl]-4-[[(1S)-2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl]carbamoylamino]benzamide
PubChem CID72705683
Molecular FormulaC29H30F3N5O5
Molecular Weight585.58 g/mol
Exact Mass585.22
IUPAC NameN-[6-(hydroxyamino)-6-oxohexyl]-4-[[(1S)-2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl]carbamoylamino]benzamide
SMILESO=C(CCCCCNC(=O)c1ccc(NC(=O)N[C@H](C(=O)Nc2cccc(C(F)(F)F)c2)c2ccccc2)cc1)NO
InChIInChI=1S/C29H30F3N5O5/c30-29(31,32)21-10-7-11-23(18-21)34-27(40)25(19-8-3-1-4-9-19)36-28(41)35-22-15-13-20(14-16-22)26(39)33-17-6-2-5-12-24(38)37-42/h1,3-4,7-11,13-16,18,25,42H,2,5-6,12,17H2,(H,33,39)(H,34,40)(H,37,38)(H2,35,36,41)/t25-/m0/s1
InChIKeyUJIQBQIFSXGMGX-VWLOTQADSA-N
XLogP5.00
TPSA148.66 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500585.58
LogP ≤ 55.00
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 N-[6-(hydroxyamino)-6-oxohexyl]-4-[[(1S)-2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl]carbamoylamino]benzamide?
The IUPAC name of N-[6-(hydroxyamino)-6-oxohexyl]-4-[[(1S)-2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl]carbamoylamino]benzamide (CID 72705683) is N-[6-(hydroxyamino)-6-oxohexyl]-4-[[(1S)-2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl]carbamoylamino]benzamide.
What is the SMILES notation for N-[6-(hydroxyamino)-6-oxohexyl]-4-[[(1S)-2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl]carbamoylamino]benzamide?
The canonical SMILES for N-[6-(hydroxyamino)-6-oxohexyl]-4-[[(1S)-2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl]carbamoylamino]benzamide is O=C(CCCCCNC(=O)c1ccc(NC(=O)N[C@H](C(=O)Nc2cccc(C(F)(F)F)c2)c2ccccc2)cc1)NO.
What is the InChIKey of N-[6-(hydroxyamino)-6-oxohexyl]-4-[[(1S)-2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl]carbamoylamino]benzamide?
The InChIKey is UJIQBQIFSXGMGX-VWLOTQADSA-N. The full InChI is InChI=1S/C29H30F3N5O5/c30-29(31,32)21-10-7-11-23(18-21)34-27(40)25(19-8-3-1-4-9-19)36-28(41)35-22-15-13-20(14-16-22)26(39)33-17-6-2-5-12-24(38)37-42/h1,3-4,7-11,13-16,18,25,42H,2,5-6,12,17H2,(H,33,39)(H,34,40)(H,37,38)(H2,35,36,41)/t25-/m0/s1.
What are the key properties of N-[6-(hydroxyamino)-6-oxohexyl]-4-[[(1S)-2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl]carbamoylamino]benzamide?
N-[6-(hydroxyamino)-6-oxohexyl]-4-[[(1S)-2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl]carbamoylamino]benzamide has a molecular weight of 585.58 g/mol, XLogP of 5.00, 12 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(hydroxyamino)-6-oxohexyl]-4-[[(1S)-2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl]carbamoylamino]benzamide is sourced from PubChem (CID 72705683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).