N-hydroxy-2-[4-[(1R,2R,3Z,5S)-5-hydroxy-3-hydroxyimino-2-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]butyl]cyclopentyl]butoxy]acetamide;hydroxylamine;methanol;methyl 7-[(1R,2R,3Z,5S)-5-hydroxy-3-hydroxyimino-2-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]butyl]cyclopentyl]heptanoate

C47H72F6N4O15 — CID 172953609

IUPACN-hydroxy-2-[4-[(1R,2R,3Z,5S)-5-hydroxy-3-hydroxyimino-2-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]butyl]cyclopentyl]butoxy]acetamide;hydroxylamine;methanol;methyl 7-[(1R,2R,3Z,5S)-5-hydroxy-3-hydroxyimino-2-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]butyl]cyclopentyl]heptanoate
SMILESCO.COC(=O)CCCCCC[C@H]1[C@@H](O)C/C(=N/O)[C@@H]1CC[C@@H](O)COc1cccc(C(F)(F)F)c1.NO.O=C(COCCCC[C@H]1[C@@H](O)C/C(=N/O)[C@@H]1CC[C@@H](O)COc1cccc(C(F)(F)F)c1)NO
InChIInChI=1S/C24H34F3NO6.C22H31F3N2O7.CH4O.H3NO/c1-33-23(31)10-5-3-2-4-9-20-19(21(28-32)14-22(20)30)12-11-17(29)15-34-18-8-6-7-16(13-18)24(25,26)27;23-22(24,25)14-4-3-5-16(10-14)34-12-15(28)7-8-17-18(20(29)11-19(17)26-31)6-1-2-9-33-13-21(30)27-32;2*1-2/h6-8,13,17,19-20,22,29-30,32H,2-5,9-12,14-15H2,1H3;3-5,10,15,17-18,20,28-29,31-32H,1-2,6-9,11-13H2,(H,27,30);2H,1H3;2H,1H2/b28-21-;26-19-;;/t17-,19-,20-,22+;15-,17-,18-,20+;;/m11../s1
InChIKeyFUMCLSISHGJKKM-LCKXAOJCSA-N
MW1047.09 g/mol
LogP6.25
Rot. Bonds26

About N-hydroxy-2-[4-[(1R,2R,3Z,5S)-5-hydroxy-3-hydroxyimino-2-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]butyl]cyclopentyl]butoxy]acetamide;hydroxylamine;methanol;methyl 7-[(1R,2R,3Z,5S)-5-hydroxy-3-hydroxyimino-2-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]butyl]cyclopentyl]heptanoate

N-hydroxy-2-[4-[(1R,2R,3Z,5S)-5-hydroxy-3-hydroxyimino-2-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]butyl]cyclopentyl]butoxy]acetamide;hydroxylamine;methanol;methyl 7-[(1R,2R,3Z,5S)-5-hydroxy-3-hydroxyimino-2-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]butyl]cyclopentyl]heptanoate (PubChem CID 172953609) has the molecular formula C47H72F6N4O15 and a molecular weight of 1047.09 g/mol. Its IUPAC name is N-hydroxy-2-[4-[(1R,2R,3Z,5S)-5-hydroxy-3-hydroxyimino-2-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]butyl]cyclopentyl]butoxy]acetamide;hydroxylamine;methanol;methyl 7-[(1R,2R,3Z,5S)-5-hydroxy-3-hydroxyimino-2-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]butyl]cyclopentyl]heptanoate.

Molecular Properties

Compound NameN-hydroxy-2-[4-[(1R,2R,3Z,5S)-5-hydroxy-3-hydroxyimino-2-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]butyl]cyclopentyl]butoxy]acetamide;hydroxylamine;methanol;methyl 7-[(1R,2R,3Z,5S)-5-hydroxy-3-hydroxyimino-2-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]butyl]cyclopentyl]heptanoate
PubChem CID172953609
Molecular FormulaC47H72F6N4O15
Molecular Weight1047.09 g/mol
Exact Mass1046.49
IUPAC NameN-hydroxy-2-[4-[(1R,2R,3Z,5S)-5-hydroxy-3-hydroxyimino-2-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]butyl]cyclopentyl]butoxy]acetamide;hydroxylamine;methanol;methyl 7-[(1R,2R,3Z,5S)-5-hydroxy-3-hydroxyimino-2-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]butyl]cyclopentyl]heptanoate
SMILESCO.COC(=O)CCCCCC[C@H]1[C@@H](O)C/C(=N/O)[C@@H]1CC[C@@H](O)COc1cccc(C(F)(F)F)c1.NO.O=C(COCCCC[C@H]1[C@@H](O)C/C(=N/O)[C@@H]1CC[C@@H](O)COc1cccc(C(F)(F)F)c1)NO
InChIInChI=1S/C24H34F3NO6.C22H31F3N2O7.CH4O.H3NO/c1-33-23(31)10-5-3-2-4-9-20-19(21(28-32)14-22(20)30)12-11-17(29)15-34-18-8-6-7-16(13-18)24(25,26)27;23-22(24,25)14-4-3-5-16(10-14)34-12-15(28)7-8-17-18(20(29)11-19(17)26-31)6-1-2-9-33-13-21(30)27-32;2*1-2/h6-8,13,17,19-20,22,29-30,32H,2-5,9-12,14-15H2,1H3;3-5,10,15,17-18,20,28-29,31-32H,1-2,6-9,11-13H2,(H,27,30);2H,1H3;2H,1H2/b28-21-;26-19-;;/t17-,19-,20-,22+;15-,17-,18-,20+;;/m11../s1
InChIKeyFUMCLSISHGJKKM-LCKXAOJCSA-N
XLogP6.25
TPSA315.90 Ų
H-Bond Donors11
H-Bond Acceptors18
Rotatable Bonds26
Heavy Atoms72
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001047.09
LogP ≤ 56.25
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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-hydroxy-2-[4-[(1R,2R,3Z,5S)-5-hydroxy-3-hydroxyimino-2-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]butyl]cyclopentyl]butoxy]acetamide;hydroxylamine;methanol;methyl 7-[(1R,2R,3Z,5S)-5-hydroxy-3-hydroxyimino-2-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]butyl]cyclopentyl]heptanoate?
The IUPAC name of N-hydroxy-2-[4-[(1R,2R,3Z,5S)-5-hydroxy-3-hydroxyimino-2-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]butyl]cyclopentyl]butoxy]acetamide;hydroxylamine;methanol;methyl 7-[(1R,2R,3Z,5S)-5-hydroxy-3-hydroxyimino-2-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]butyl]cyclopentyl]heptanoate (CID 172953609) is N-hydroxy-2-[4-[(1R,2R,3Z,5S)-5-hydroxy-3-hydroxyimino-2-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]butyl]cyclopentyl]butoxy]acetamide;hydroxylamine;methanol;methyl 7-[(1R,2R,3Z,5S)-5-hydroxy-3-hydroxyimino-2-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]butyl]cyclopentyl]heptanoate.
What is the SMILES notation for N-hydroxy-2-[4-[(1R,2R,3Z,5S)-5-hydroxy-3-hydroxyimino-2-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]butyl]cyclopentyl]butoxy]acetamide;hydroxylamine;methanol;methyl 7-[(1R,2R,3Z,5S)-5-hydroxy-3-hydroxyimino-2-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]butyl]cyclopentyl]heptanoate?
The canonical SMILES for N-hydroxy-2-[4-[(1R,2R,3Z,5S)-5-hydroxy-3-hydroxyimino-2-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]butyl]cyclopentyl]butoxy]acetamide;hydroxylamine;methanol;methyl 7-[(1R,2R,3Z,5S)-5-hydroxy-3-hydroxyimino-2-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]butyl]cyclopentyl]heptanoate is CO.COC(=O)CCCCCC[C@H]1[C@@H](O)C/C(=N/O)[C@@H]1CC[C@@H](O)COc1cccc(C(F)(F)F)c1.NO.O=C(COCCCC[C@H]1[C@@H](O)C/C(=N/O)[C@@H]1CC[C@@H](O)COc1cccc(C(F)(F)F)c1)NO.
What is the InChIKey of N-hydroxy-2-[4-[(1R,2R,3Z,5S)-5-hydroxy-3-hydroxyimino-2-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]butyl]cyclopentyl]butoxy]acetamide;hydroxylamine;methanol;methyl 7-[(1R,2R,3Z,5S)-5-hydroxy-3-hydroxyimino-2-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]butyl]cyclopentyl]heptanoate?
The InChIKey is FUMCLSISHGJKKM-LCKXAOJCSA-N. The full InChI is InChI=1S/C24H34F3NO6.C22H31F3N2O7.CH4O.H3NO/c1-33-23(31)10-5-3-2-4-9-20-19(21(28-32)14-22(20)30)12-11-17(29)15-34-18-8-6-7-16(13-18)24(25,26)27;23-22(24,25)14-4-3-5-16(10-14)34-12-15(28)7-8-17-18(20(29)11-19(17)26-31)6-1-2-9-33-13-21(30)27-32;2*1-2/h6-8,13,17,19-20,22,29-30,32H,2-5,9-12,14-15H2,1H3;3-5,10,15,17-18,20,28-29,31-32H,1-2,6-9,11-13H2,(H,27,30);2H,1H3;2H,1H2/b28-21-;26-19-;;/t17-,19-,20-,22+;15-,17-,18-,20+;;/m11../s1.
What are the key properties of N-hydroxy-2-[4-[(1R,2R,3Z,5S)-5-hydroxy-3-hydroxyimino-2-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]butyl]cyclopentyl]butoxy]acetamide;hydroxylamine;methanol;methyl 7-[(1R,2R,3Z,5S)-5-hydroxy-3-hydroxyimino-2-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]butyl]cyclopentyl]heptanoate?
N-hydroxy-2-[4-[(1R,2R,3Z,5S)-5-hydroxy-3-hydroxyimino-2-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]butyl]cyclopentyl]butoxy]acetamide;hydroxylamine;methanol;methyl 7-[(1R,2R,3Z,5S)-5-hydroxy-3-hydroxyimino-2-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]butyl]cyclopentyl]heptanoate has a molecular weight of 1047.09 g/mol, XLogP of 6.25, 26 rotatable bonds, 11 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-2-[4-[(1R,2R,3Z,5S)-5-hydroxy-3-hydroxyimino-2-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]butyl]cyclopentyl]butoxy]acetamide;hydroxylamine;methanol;methyl 7-[(1R,2R,3Z,5S)-5-hydroxy-3-hydroxyimino-2-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]butyl]cyclopentyl]heptanoate is sourced from PubChem (CID 172953609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).