1-[4-[(2S,5S)-5-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]oxolan-2-yl]but-3-ynyl]-1-hydroxyurea;methane

C28H36F2N4O3 — CID 160941101

IUPAC1-[4-[(2S,5S)-5-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]oxolan-2-yl]but-3-ynyl]-1-hydroxyurea;methane
SMILESC.NC(=O)N(O)CCC#C[C@@H]1CC[C@@H](CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)O1
InChIInChI=1S/C27H32F2N4O3.CH4/c28-22-8-4-20(5-9-22)26(21-6-10-23(29)11-7-21)32-17-15-31(16-18-32)19-25-13-12-24(36-25)3-1-2-14-33(35)27(30)34;/h4-11,24-26,35H,2,12-19H2,(H2,30,34);1H4/t24-,25+;/m1./s1
InChIKeySUNCHCHZCIPYFL-KGQXAQPSSA-N
MW514.62 g/mol
LogP4.02
Rot. Bonds7

About 1-[4-[(2S,5S)-5-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]oxolan-2-yl]but-3-ynyl]-1-hydroxyurea;methane

1-[4-[(2S,5S)-5-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]oxolan-2-yl]but-3-ynyl]-1-hydroxyurea;methane (PubChem CID 160941101) has the molecular formula C28H36F2N4O3 and a molecular weight of 514.62 g/mol. Its IUPAC name is 1-[4-[(2S,5S)-5-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]oxolan-2-yl]but-3-ynyl]-1-hydroxyurea;methane.

Molecular Properties

Compound Name1-[4-[(2S,5S)-5-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]oxolan-2-yl]but-3-ynyl]-1-hydroxyurea;methane
PubChem CID160941101
Molecular FormulaC28H36F2N4O3
Molecular Weight514.62 g/mol
Exact Mass514.28
IUPAC Name1-[4-[(2S,5S)-5-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]oxolan-2-yl]but-3-ynyl]-1-hydroxyurea;methane
SMILESC.NC(=O)N(O)CCC#C[C@@H]1CC[C@@H](CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)O1
InChIInChI=1S/C27H32F2N4O3.CH4/c28-22-8-4-20(5-9-22)26(21-6-10-23(29)11-7-21)32-17-15-31(16-18-32)19-25-13-12-24(36-25)3-1-2-14-33(35)27(30)34;/h4-11,24-26,35H,2,12-19H2,(H2,30,34);1H4/t24-,25+;/m1./s1
InChIKeySUNCHCHZCIPYFL-KGQXAQPSSA-N
XLogP4.02
TPSA82.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.62
LogP ≤ 54.02
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[4-((2S,5S)-5-{4-[(R)-(4-Chloro-phenyl)-phenyl-methyl]-piperazin-1-ylmethyl}-tetrahydro-furan-2-yl)-but-3-ynyl]-N-hydroxyurea
CID 9870460
[4-((2S,5S)-5-{4-[Bis-(4-fluoro-phenyl)-methyl]-piperazin-1-ylmethyl}-tetrahydro-furan-2-yl)-but-3-ynyl]-N-hydroxyurea
CID 44312568
[4-((2R,5R)-5-{4-[(R)-(4-Chloro-phenyl)-phenyl-methyl]-piperazin-1-ylmethyl}-tetrahydro-furan-2-yl)-but-3-ynyl]-N-hydroxyurea
CID 44312748
N-[4-[(2S,5S)-5-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]oxolan-2-yl]but-3-ynylamino]hydroxylamine
CID 69799325
1-[4-[5-[[4-[Bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]oxolan-2-yl]but-3-ynyl]-1-hydroxyurea
CID 23381054
N-[1-(2,4-difluorophenyl)ethyl]-4-(oxolan-2-ylmethyl)piperazine-1-carboxamide
CID 55766917
N-[(4-fluorophenyl)-(oxolan-2-yl)methyl]-4-methyl-2-phenylpiperazine-1-carboxamide
CID 60547628
4-benzyl-N-[(4-fluorophenyl)-(oxolan-2-yl)methyl]piperazine-1-carboxamide
CID 60547851
1-[4-[(2R)-5-[[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]oxolan-2-yl]but-3-ynyl]-1-hydroxyurea
CID 91187703
1-[4-[(2S,5S)-5-[[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]oxolan-2-yl]but-3-ynyl]-1-hydroxyurea;methane
CID 159838361
1-but-3-ynyl-1-hydroxyurea;1-[(R)-(4-chlorophenyl)-phenylmethyl]-4-[[(5S)-5-methyloxolan-2-yl]methyl]piperazine
CID 160052066
1-[4-[5-[[4-[(4-Chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]oxolan-2-yl]but-3-ynyl]-1-hydroxyurea
CID 23381053

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2S,5S)-5-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]oxolan-2-yl]but-3-ynyl]-1-hydroxyurea;methane?
The IUPAC name of 1-[4-[(2S,5S)-5-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]oxolan-2-yl]but-3-ynyl]-1-hydroxyurea;methane (CID 160941101) is 1-[4-[(2S,5S)-5-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]oxolan-2-yl]but-3-ynyl]-1-hydroxyurea;methane.
What is the SMILES notation for 1-[4-[(2S,5S)-5-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]oxolan-2-yl]but-3-ynyl]-1-hydroxyurea;methane?
The canonical SMILES for 1-[4-[(2S,5S)-5-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]oxolan-2-yl]but-3-ynyl]-1-hydroxyurea;methane is C.NC(=O)N(O)CCC#C[C@@H]1CC[C@@H](CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)O1.
What is the InChIKey of 1-[4-[(2S,5S)-5-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]oxolan-2-yl]but-3-ynyl]-1-hydroxyurea;methane?
The InChIKey is SUNCHCHZCIPYFL-KGQXAQPSSA-N. The full InChI is InChI=1S/C27H32F2N4O3.CH4/c28-22-8-4-20(5-9-22)26(21-6-10-23(29)11-7-21)32-17-15-31(16-18-32)19-25-13-12-24(36-25)3-1-2-14-33(35)27(30)34;/h4-11,24-26,35H,2,12-19H2,(H2,30,34);1H4/t24-,25+;/m1./s1.
What are the key properties of 1-[4-[(2S,5S)-5-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]oxolan-2-yl]but-3-ynyl]-1-hydroxyurea;methane?
1-[4-[(2S,5S)-5-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]oxolan-2-yl]but-3-ynyl]-1-hydroxyurea;methane has a molecular weight of 514.62 g/mol, XLogP of 4.02, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2S,5S)-5-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]oxolan-2-yl]but-3-ynyl]-1-hydroxyurea;methane is sourced from PubChem (CID 160941101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).