[2,8-bis(trifluoromethyl)quinolin-4-yl]-(1-pentylpiperidin-2-yl)methanol

C22H26F6N2O — CID 126761882

IUPAC[2,8-bis(trifluoromethyl)quinolin-4-yl]-(1-pentylpiperidin-2-yl)methanol
SMILESCCCCCN1CCCCC1C(O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12
InChIInChI=1S/C22H26F6N2O/c1-2-3-5-11-30-12-6-4-10-17(30)20(31)15-13-18(22(26,27)28)29-19-14(15)8-7-9-16(19)21(23,24)25/h7-9,13,17,20,31H,2-6,10-12H2,1H3
InChIKeyHFLSUGSMUKHVQM-UHFFFAOYSA-N
MW448.45 g/mol
LogP6.35
Rot. Bonds6

About [2,8-bis(trifluoromethyl)quinolin-4-yl]-(1-pentylpiperidin-2-yl)methanol

[2,8-bis(trifluoromethyl)quinolin-4-yl]-(1-pentylpiperidin-2-yl)methanol (PubChem CID 126761882) has the molecular formula C22H26F6N2O and a molecular weight of 448.45 g/mol. Its IUPAC name is [2,8-bis(trifluoromethyl)quinolin-4-yl]-(1-pentylpiperidin-2-yl)methanol.

Molecular Properties

Compound Name[2,8-bis(trifluoromethyl)quinolin-4-yl]-(1-pentylpiperidin-2-yl)methanol
PubChem CID126761882
Molecular FormulaC22H26F6N2O
Molecular Weight448.45 g/mol
Exact Mass448.19
IUPAC Name[2,8-bis(trifluoromethyl)quinolin-4-yl]-(1-pentylpiperidin-2-yl)methanol
SMILESCCCCCN1CCCCC1C(O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12
InChIInChI=1S/C22H26F6N2O/c1-2-3-5-11-30-12-6-4-10-17(30)20(31)15-13-18(22(26,27)28)29-19-14(15)8-7-9-16(19)21(23,24)25/h7-9,13,17,20,31H,2-6,10-12H2,1H3
InChIKeyHFLSUGSMUKHVQM-UHFFFAOYSA-N
XLogP6.35
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.45
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2,8-bis(trifluoromethyl)quinolin-4-yl]-(1-pentylpiperidin-2-yl)methanol?
The IUPAC name of [2,8-bis(trifluoromethyl)quinolin-4-yl]-(1-pentylpiperidin-2-yl)methanol (CID 126761882) is [2,8-bis(trifluoromethyl)quinolin-4-yl]-(1-pentylpiperidin-2-yl)methanol.
What is the SMILES notation for [2,8-bis(trifluoromethyl)quinolin-4-yl]-(1-pentylpiperidin-2-yl)methanol?
The canonical SMILES for [2,8-bis(trifluoromethyl)quinolin-4-yl]-(1-pentylpiperidin-2-yl)methanol is CCCCCN1CCCCC1C(O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12.
What is the InChIKey of [2,8-bis(trifluoromethyl)quinolin-4-yl]-(1-pentylpiperidin-2-yl)methanol?
The InChIKey is HFLSUGSMUKHVQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F6N2O/c1-2-3-5-11-30-12-6-4-10-17(30)20(31)15-13-18(22(26,27)28)29-19-14(15)8-7-9-16(19)21(23,24)25/h7-9,13,17,20,31H,2-6,10-12H2,1H3.
What are the key properties of [2,8-bis(trifluoromethyl)quinolin-4-yl]-(1-pentylpiperidin-2-yl)methanol?
[2,8-bis(trifluoromethyl)quinolin-4-yl]-(1-pentylpiperidin-2-yl)methanol has a molecular weight of 448.45 g/mol, XLogP of 6.35, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,8-bis(trifluoromethyl)quinolin-4-yl]-(1-pentylpiperidin-2-yl)methanol is sourced from PubChem (CID 126761882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).