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

C27H32F2N4O3 — CID 23381054

IUPAC1-[4-[5-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]oxolan-2-yl]but-3-ynyl]-1-hydroxyurea
SMILESNC(=O)N(O)CCC#CC1CCC(CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)O1
InChIInChI=1S/C27H32F2N4O3/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)
InChIKeyDOXXMQHNZRHZPH-UHFFFAOYSA-N
MW498.57 g/mol
LogP3.38
Rot. Bonds7

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

1-[4-[5-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]oxolan-2-yl]but-3-ynyl]-1-hydroxyurea (PubChem CID 23381054) has the molecular formula C27H32F2N4O3 and a molecular weight of 498.57 g/mol. Its IUPAC name is 1-[4-[5-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]oxolan-2-yl]but-3-ynyl]-1-hydroxyurea.

Molecular Properties

Compound Name1-[4-[5-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]oxolan-2-yl]but-3-ynyl]-1-hydroxyurea
PubChem CID23381054
Molecular FormulaC27H32F2N4O3
Molecular Weight498.57 g/mol
Exact Mass498.24
IUPAC Name1-[4-[5-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]oxolan-2-yl]but-3-ynyl]-1-hydroxyurea
SMILESNC(=O)N(O)CCC#CC1CCC(CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)O1
InChIInChI=1S/C27H32F2N4O3/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)
InChIKeyDOXXMQHNZRHZPH-UHFFFAOYSA-N
XLogP3.38
TPSA82.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.57
LogP ≤ 53.38
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
1-[4-[4-[Bis(4-fluorophenyl)methyl]piperazin-1-yl]but-2-ynyl]-1-hydroxyurea
CID 9866469
N-[4-[(2S,5S)-5-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]oxolan-2-yl]but-3-ynylamino]hydroxylamine
CID 69799325
2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-N-(oxolan-2-ylmethyl)acetamide
CID 16335131
2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 30619438
2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 30619445
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
N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-4-(oxolan-2-ylmethyl)piperazine-1-carboxamide
CID 60551022

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]oxolan-2-yl]but-3-ynyl]-1-hydroxyurea?
The IUPAC name of 1-[4-[5-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]oxolan-2-yl]but-3-ynyl]-1-hydroxyurea (CID 23381054) is 1-[4-[5-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]oxolan-2-yl]but-3-ynyl]-1-hydroxyurea.
What is the SMILES notation for 1-[4-[5-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]oxolan-2-yl]but-3-ynyl]-1-hydroxyurea?
The canonical SMILES for 1-[4-[5-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]oxolan-2-yl]but-3-ynyl]-1-hydroxyurea is NC(=O)N(O)CCC#CC1CCC(CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)O1.
What is the InChIKey of 1-[4-[5-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]oxolan-2-yl]but-3-ynyl]-1-hydroxyurea?
The InChIKey is DOXXMQHNZRHZPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F2N4O3/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).
What are the key properties of 1-[4-[5-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]oxolan-2-yl]but-3-ynyl]-1-hydroxyurea?
1-[4-[5-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]oxolan-2-yl]but-3-ynyl]-1-hydroxyurea has a molecular weight of 498.57 g/mol, XLogP of 3.38, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]oxolan-2-yl]but-3-ynyl]-1-hydroxyurea is sourced from PubChem (CID 23381054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).