1-[4,4-bis(4-fluorophenyl)butyl]-4-(2-chloro-3,4,5-trifluoro-6-methylphenyl)piperidin-4-ol

C28H27ClF5NO — CID 141463858

IUPAC1-[4,4-bis(4-fluorophenyl)butyl]-4-(2-chloro-3,4,5-trifluoro-6-methylphenyl)piperidin-4-ol
SMILESCc1c(F)c(F)c(F)c(Cl)c1C1(O)CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C28H27ClF5NO/c1-17-23(24(29)26(33)27(34)25(17)32)28(36)12-15-35(16-13-28)14-2-3-22(18-4-8-20(30)9-5-18)19-6-10-21(31)11-7-19/h4-11,22,36H,2-3,12-16H2,1H3
InChIKeyBCLUSBTUSVMUDE-UHFFFAOYSA-N
MW523.97 g/mol
LogP7.24
Rot. Bonds7

About 1-[4,4-bis(4-fluorophenyl)butyl]-4-(2-chloro-3,4,5-trifluoro-6-methylphenyl)piperidin-4-ol

1-[4,4-bis(4-fluorophenyl)butyl]-4-(2-chloro-3,4,5-trifluoro-6-methylphenyl)piperidin-4-ol (PubChem CID 141463858) has the molecular formula C28H27ClF5NO and a molecular weight of 523.97 g/mol. Its IUPAC name is 1-[4,4-bis(4-fluorophenyl)butyl]-4-(2-chloro-3,4,5-trifluoro-6-methylphenyl)piperidin-4-ol.

Molecular Properties

Compound Name1-[4,4-bis(4-fluorophenyl)butyl]-4-(2-chloro-3,4,5-trifluoro-6-methylphenyl)piperidin-4-ol
PubChem CID141463858
Molecular FormulaC28H27ClF5NO
Molecular Weight523.97 g/mol
Exact Mass523.17
IUPAC Name1-[4,4-bis(4-fluorophenyl)butyl]-4-(2-chloro-3,4,5-trifluoro-6-methylphenyl)piperidin-4-ol
SMILESCc1c(F)c(F)c(F)c(Cl)c1C1(O)CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C28H27ClF5NO/c1-17-23(24(29)26(33)27(34)25(17)32)28(36)12-15-35(16-13-28)14-2-3-22(18-4-8-20(30)9-5-18)19-6-10-21(31)11-7-19/h4-11,22,36H,2-3,12-16H2,1H3
InChIKeyBCLUSBTUSVMUDE-UHFFFAOYSA-N
XLogP7.24
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.97
LogP ≤ 57.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4,4-bis(4-fluorophenyl)butyl]-4-(2-chloro-3,4,5-trifluoro-6-methylphenyl)piperidin-4-ol?
The IUPAC name of 1-[4,4-bis(4-fluorophenyl)butyl]-4-(2-chloro-3,4,5-trifluoro-6-methylphenyl)piperidin-4-ol (CID 141463858) is 1-[4,4-bis(4-fluorophenyl)butyl]-4-(2-chloro-3,4,5-trifluoro-6-methylphenyl)piperidin-4-ol.
What is the SMILES notation for 1-[4,4-bis(4-fluorophenyl)butyl]-4-(2-chloro-3,4,5-trifluoro-6-methylphenyl)piperidin-4-ol?
The canonical SMILES for 1-[4,4-bis(4-fluorophenyl)butyl]-4-(2-chloro-3,4,5-trifluoro-6-methylphenyl)piperidin-4-ol is Cc1c(F)c(F)c(F)c(Cl)c1C1(O)CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1.
What is the InChIKey of 1-[4,4-bis(4-fluorophenyl)butyl]-4-(2-chloro-3,4,5-trifluoro-6-methylphenyl)piperidin-4-ol?
The InChIKey is BCLUSBTUSVMUDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClF5NO/c1-17-23(24(29)26(33)27(34)25(17)32)28(36)12-15-35(16-13-28)14-2-3-22(18-4-8-20(30)9-5-18)19-6-10-21(31)11-7-19/h4-11,22,36H,2-3,12-16H2,1H3.
What are the key properties of 1-[4,4-bis(4-fluorophenyl)butyl]-4-(2-chloro-3,4,5-trifluoro-6-methylphenyl)piperidin-4-ol?
1-[4,4-bis(4-fluorophenyl)butyl]-4-(2-chloro-3,4,5-trifluoro-6-methylphenyl)piperidin-4-ol has a molecular weight of 523.97 g/mol, XLogP of 7.24, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,4-bis(4-fluorophenyl)butyl]-4-(2-chloro-3,4,5-trifluoro-6-methylphenyl)piperidin-4-ol is sourced from PubChem (CID 141463858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).