4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]cyclohexan-1-ol;bis(2,2,2-trifluoroacetic acid)

C21H27F7N2O5 — CID 154924391

IUPAC4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]cyclohexan-1-ol;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.OC1CCC(CN2CCN(c3ccc(F)cc3)CC2)CC1
InChIInChI=1S/C17H25FN2O.2C2HF3O2/c18-15-3-5-16(6-4-15)20-11-9-19(10-12-20)13-14-1-7-17(21)8-2-14;2*3-2(4,5)1(6)7/h3-6,14,17,21H,1-2,7-13H2;2*(H,6,7)
InChIKeyDNPLCDRBQMTYKQ-UHFFFAOYSA-N
MW520.44 g/mol
LogP3.77
Rot. Bonds3

About 4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]cyclohexan-1-ol;bis(2,2,2-trifluoroacetic acid)

4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]cyclohexan-1-ol;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154924391) has the molecular formula C21H27F7N2O5 and a molecular weight of 520.44 g/mol. Its IUPAC name is 4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]cyclohexan-1-ol;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]cyclohexan-1-ol;bis(2,2,2-trifluoroacetic acid)
PubChem CID154924391
Molecular FormulaC21H27F7N2O5
Molecular Weight520.44 g/mol
Exact Mass520.18
IUPAC Name4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]cyclohexan-1-ol;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.OC1CCC(CN2CCN(c3ccc(F)cc3)CC2)CC1
InChIInChI=1S/C17H25FN2O.2C2HF3O2/c18-15-3-5-16(6-4-15)20-11-9-19(10-12-20)13-14-1-7-17(21)8-2-14;2*3-2(4,5)1(6)7/h3-6,14,17,21H,1-2,7-13H2;2*(H,6,7)
InChIKeyDNPLCDRBQMTYKQ-UHFFFAOYSA-N
XLogP3.77
TPSA101.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.44
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]cyclohexan-1-ol;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

1-(cyclopropylmethyl)-9-(4-fluorophenyl)-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 155838464
1-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]piperidin-4-ol
CID 28957837
3-[4-(4-fluorophenyl)piperazin-1-yl]-2,2-dimethylpropanoic acid
CID 22687094
[4-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]methanol
CID 61445571
2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]cyclohexan-1-ol
CID 62610058
1-(4-fluorophenyl)-4-[3-(1H-pyrazol-4-yl)propyl]piperazine;bis(2,2,2-trifluoroacetic acid)
CID 154887844
N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2,2-dimethylpropanamide
CID 42266574
1-(cyclopropylmethyl)-4-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]piperazine
CID 133283739
1-[4-(4-fluorophenyl)piperazin-1-yl]-3,3-dimethylbutan-2-one
CID 4083768
cyclopropyl-[(2R)-2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]morpholin-4-yl]methanone
CID 92988035
1-(cyclopropylmethyl)-4-[3-(trifluoromethyl)phenyl]piperazine;2,3-dihydroxybutanedioic acid
CID 13035993
N-cyclopropyl-2-[4-(4-fluorophenyl)piperazin-1-yl]acetamide
CID 6465367

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]cyclohexan-1-ol;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]cyclohexan-1-ol;bis(2,2,2-trifluoroacetic acid) (CID 154924391) is 4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]cyclohexan-1-ol;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]cyclohexan-1-ol;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]cyclohexan-1-ol;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.OC1CCC(CN2CCN(c3ccc(F)cc3)CC2)CC1.
What is the InChIKey of 4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]cyclohexan-1-ol;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is DNPLCDRBQMTYKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FN2O.2C2HF3O2/c18-15-3-5-16(6-4-15)20-11-9-19(10-12-20)13-14-1-7-17(21)8-2-14;2*3-2(4,5)1(6)7/h3-6,14,17,21H,1-2,7-13H2;2*(H,6,7).
What are the key properties of 4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]cyclohexan-1-ol;bis(2,2,2-trifluoroacetic acid)?
4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]cyclohexan-1-ol;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 520.44 g/mol, XLogP of 3.77, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]cyclohexan-1-ol;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154924391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).