1-[5,5-bis(4-fluorophenyl)pentyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol

C29H29ClF5NO — CID 53325242

IUPAC1-[5,5-bis(4-fluorophenyl)pentyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol
SMILESOC1(c2ccc(Cl)c(C(F)(F)F)c2)CCN(CCCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C29H29ClF5NO/c30-27-13-8-22(19-26(27)29(33,34)35)28(37)14-17-36(18-15-28)16-2-1-3-25(20-4-9-23(31)10-5-20)21-6-11-24(32)12-7-21/h4-13,19,25,37H,1-3,14-18H2
InChIKeyQBWLTDPVSJCLIE-UHFFFAOYSA-N
MW538.00 g/mol
LogP7.92
Rot. Bonds8

About 1-[5,5-bis(4-fluorophenyl)pentyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol

1-[5,5-bis(4-fluorophenyl)pentyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol (PubChem CID 53325242) has the molecular formula C29H29ClF5NO and a molecular weight of 538.00 g/mol. Its IUPAC name is 1-[5,5-bis(4-fluorophenyl)pentyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol.

Molecular Properties

Compound Name1-[5,5-bis(4-fluorophenyl)pentyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol
PubChem CID53325242
Molecular FormulaC29H29ClF5NO
Molecular Weight538.00 g/mol
Exact Mass537.19
IUPAC Name1-[5,5-bis(4-fluorophenyl)pentyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol
SMILESOC1(c2ccc(Cl)c(C(F)(F)F)c2)CCN(CCCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C29H29ClF5NO/c30-27-13-8-22(19-26(27)29(33,34)35)28(37)14-17-36(18-15-28)16-2-1-3-25(20-4-9-23(31)10-5-20)21-6-11-24(32)12-7-21/h4-13,19,25,37H,1-3,14-18H2
InChIKeyQBWLTDPVSJCLIE-UHFFFAOYSA-N
XLogP7.92
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.00
LogP ≤ 57.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 1-[5,5-bis(4-fluorophenyl)pentyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol?
The IUPAC name of 1-[5,5-bis(4-fluorophenyl)pentyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol (CID 53325242) is 1-[5,5-bis(4-fluorophenyl)pentyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol.
What is the SMILES notation for 1-[5,5-bis(4-fluorophenyl)pentyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol?
The canonical SMILES for 1-[5,5-bis(4-fluorophenyl)pentyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol is OC1(c2ccc(Cl)c(C(F)(F)F)c2)CCN(CCCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1.
What is the InChIKey of 1-[5,5-bis(4-fluorophenyl)pentyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol?
The InChIKey is QBWLTDPVSJCLIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClF5NO/c30-27-13-8-22(19-26(27)29(33,34)35)28(37)14-17-36(18-15-28)16-2-1-3-25(20-4-9-23(31)10-5-20)21-6-11-24(32)12-7-21/h4-13,19,25,37H,1-3,14-18H2.
What are the key properties of 1-[5,5-bis(4-fluorophenyl)pentyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol?
1-[5,5-bis(4-fluorophenyl)pentyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol has a molecular weight of 538.00 g/mol, XLogP of 7.92, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5,5-bis(4-fluorophenyl)pentyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol is sourced from PubChem (CID 53325242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).