(4-fluorophenyl)-[4-[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]piperazin-1-yl]methanone

C26H35FN2O5 — CID 171358817

IUPAC(4-fluorophenyl)-[4-[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]piperazin-1-yl]methanone
SMILESC[C@H]1[C@H](N2CCN(C(=O)c3ccc(F)cc3)CC2)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIInChI=1S/C26H35FN2O5/c1-16-4-9-21-17(2)23(31-24-26(21)20(16)10-11-25(3,32-24)33-34-26)29-14-12-28(13-15-29)22(30)18-5-7-19(27)8-6-18/h5-8,16-17,20-21,23-24H,4,9-15H2,1-3H3/t16-,17-,20+,21+,23-,24-,25+,26-/m1/s1
InChIKeyYRANSROTSKODOH-BJBXAGGASA-N
MW474.57 g/mol
LogP3.79
Rot. Bonds2

About (4-fluorophenyl)-[4-[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]piperazin-1-yl]methanone

(4-fluorophenyl)-[4-[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]piperazin-1-yl]methanone (PubChem CID 171358817) has the molecular formula C26H35FN2O5 and a molecular weight of 474.57 g/mol. Its IUPAC name is (4-fluorophenyl)-[4-[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-fluorophenyl)-[4-[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]piperazin-1-yl]methanone
PubChem CID171358817
Molecular FormulaC26H35FN2O5
Molecular Weight474.57 g/mol
Exact Mass474.25
IUPAC Name(4-fluorophenyl)-[4-[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]piperazin-1-yl]methanone
SMILESC[C@H]1[C@H](N2CCN(C(=O)c3ccc(F)cc3)CC2)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIInChI=1S/C26H35FN2O5/c1-16-4-9-21-17(2)23(31-24-26(21)20(16)10-11-25(3,32-24)33-34-26)29-14-12-28(13-15-29)22(30)18-5-7-19(27)8-6-18/h5-8,16-17,20-21,23-24H,4,9-15H2,1-3H3/t16-,17-,20+,21+,23-,24-,25+,26-/m1/s1
InChIKeyYRANSROTSKODOH-BJBXAGGASA-N
XLogP3.79
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.57
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze (4-fluorophenyl)-[4-[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]piperazin-1-yl]methanone with MolForge

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Related Compounds

3-[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]-1-[4-[3-[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propanoyl]piperazin-1-yl]propan-1-one
CID 57384097
(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-ol
CID 3000518
3-[(1R,4S,5R,8S,9R,10R,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]-1-[4-[2-[(1R,4S,5R,8S,9R,10S,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]acetyl]phenyl]propan-1-one
CID 171342655
[(1S,4S,5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-[2-(4-fluorophenyl)ethylamino]-4-oxobutanoate
CID 44713119
[(1R,4S,5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-[2-(4-fluorophenyl)ethylamino]-4-oxobutanoate
CID 131665046
2-[2,6-difluoro-4-[[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]phenyl]acetic acid
CID 176696890
1-methyl-2-[(4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]pyrrole
CID 11791959
(1R,4S,5S,8S,9R,10S,12R,13R)-1,5,9-trimethyl-10-phenyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 11427917
N-(4-fluorophenyl)-3-[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propanamide;N-[(4-methylphenyl)methyl]-3-[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propanamide
CID 161331218
[(4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 2,2,2-trifluoroacetate
CID 130279187
5-fluoro-6-[[(1S,4S,5R,9R,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]amino]-1H-pyrimidin-2-one
CID 25221456
4,5-bis[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]-1,3,2-dioxathiolane 2,2-dioxide
CID 10394557

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)-[4-[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]piperazin-1-yl]methanone?
The IUPAC name of (4-fluorophenyl)-[4-[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]piperazin-1-yl]methanone (CID 171358817) is (4-fluorophenyl)-[4-[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (4-fluorophenyl)-[4-[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]piperazin-1-yl]methanone?
The canonical SMILES for (4-fluorophenyl)-[4-[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]piperazin-1-yl]methanone is C[C@H]1[C@H](N2CCN(C(=O)c3ccc(F)cc3)CC2)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3.
What is the InChIKey of (4-fluorophenyl)-[4-[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]piperazin-1-yl]methanone?
The InChIKey is YRANSROTSKODOH-BJBXAGGASA-N. The full InChI is InChI=1S/C26H35FN2O5/c1-16-4-9-21-17(2)23(31-24-26(21)20(16)10-11-25(3,32-24)33-34-26)29-14-12-28(13-15-29)22(30)18-5-7-19(27)8-6-18/h5-8,16-17,20-21,23-24H,4,9-15H2,1-3H3/t16-,17-,20+,21+,23-,24-,25+,26-/m1/s1.
What are the key properties of (4-fluorophenyl)-[4-[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]piperazin-1-yl]methanone?
(4-fluorophenyl)-[4-[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]piperazin-1-yl]methanone has a molecular weight of 474.57 g/mol, XLogP of 3.79, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)-[4-[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 171358817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).