1-(4-benzhydrylpiperazin-1-yl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononan-1-one

C26H19F17N2O — CID 4286754

IUPAC1-(4-benzhydrylpiperazin-1-yl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononan-1-one
SMILESO=C(N1CCN(C(c2ccccc2)c2ccccc2)CC1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C26H19F17N2O/c27-19(28,20(29,30)21(31,32)22(33,34)23(35,36)24(37,38)25(39,40)26(41,42)43)18(46)45-13-11-44(12-14-45)17(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,17H,11-14H2
InChIKeyCOLJILCELQWROQ-UHFFFAOYSA-N
MW698.42 g/mol
LogP7.93
Rot. Bonds10

About 1-(4-benzhydrylpiperazin-1-yl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononan-1-one

1-(4-benzhydrylpiperazin-1-yl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononan-1-one (PubChem CID 4286754) has the molecular formula C26H19F17N2O and a molecular weight of 698.42 g/mol. Its IUPAC name is 1-(4-benzhydrylpiperazin-1-yl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononan-1-one.

Molecular Properties

Compound Name1-(4-benzhydrylpiperazin-1-yl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononan-1-one
PubChem CID4286754
Molecular FormulaC26H19F17N2O
Molecular Weight698.42 g/mol
Exact Mass698.12
IUPAC Name1-(4-benzhydrylpiperazin-1-yl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononan-1-one
SMILESO=C(N1CCN(C(c2ccccc2)c2ccccc2)CC1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C26H19F17N2O/c27-19(28,20(29,30)21(31,32)22(33,34)23(35,36)24(37,38)25(39,40)26(41,42)43)18(46)45-13-11-44(12-14-45)17(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,17H,11-14H2
InChIKeyCOLJILCELQWROQ-UHFFFAOYSA-N
XLogP7.93
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.42
LogP ≤ 57.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(4-benzhydrylpiperazin-1-yl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis(4-benzhydrylpiperazin-1-yl)methanone
CID 17170426
(4-benzhydrylpiperazin-1-yl)-pyrrolidin-1-ylmethanone
CID 27087822
2-arsanyl-1-(4-benzhydrylpiperazin-1-yl)-2-methyl-3,3-diphenylpropan-1-one
CID 173160090
1-(4-benzylpiperazin-1-yl)-2,2,3,3,4,4,4-heptafluorobutan-1-one
CID 3089162
1-(4-benzylpiperazin-1-yl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononan-1-one
CID 3437992
4-(2,2,2-trifluoro-1-phenylethyl)piperazine-1-carboxylic acid
CID 151077073
1-(4-benzhydrylpiperazin-1-yl)-2-bromoethanone
CID 86008397
4-benzhydryl-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
CID 2822264
1-(4-benzhydrylpiperazin-1-yl)-3,3-dimethylbutan-1-one
CID 52894453
4-benzhydryl-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 2212510
1-(4-benzylpiperazin-1-yl)-6-chloro-2,2,3,3,4,4,5,5,6,6-decafluorohexan-1-one
CID 5085640
1-(4-benzhydrylpiperazin-1-yl)-3,3-diphenylpropan-1-one;hydrochloride
CID 119057587

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzhydrylpiperazin-1-yl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononan-1-one?
The IUPAC name of 1-(4-benzhydrylpiperazin-1-yl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononan-1-one (CID 4286754) is 1-(4-benzhydrylpiperazin-1-yl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononan-1-one.
What is the SMILES notation for 1-(4-benzhydrylpiperazin-1-yl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononan-1-one?
The canonical SMILES for 1-(4-benzhydrylpiperazin-1-yl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononan-1-one is O=C(N1CCN(C(c2ccccc2)c2ccccc2)CC1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-(4-benzhydrylpiperazin-1-yl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononan-1-one?
The InChIKey is COLJILCELQWROQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F17N2O/c27-19(28,20(29,30)21(31,32)22(33,34)23(35,36)24(37,38)25(39,40)26(41,42)43)18(46)45-13-11-44(12-14-45)17(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,17H,11-14H2.
What are the key properties of 1-(4-benzhydrylpiperazin-1-yl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononan-1-one?
1-(4-benzhydrylpiperazin-1-yl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononan-1-one has a molecular weight of 698.42 g/mol, XLogP of 7.93, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzhydrylpiperazin-1-yl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononan-1-one is sourced from PubChem (CID 4286754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).