4-[6-[4-(4-methoxyphenyl)piperazin-1-yl]hexylsulfanyl]-7-(trifluoromethyl)quinoline

C27H32F3N3OS — CID 137440645

IUPAC4-[6-[4-(4-methoxyphenyl)piperazin-1-yl]hexylsulfanyl]-7-(trifluoromethyl)quinoline
SMILESCOc1ccc(N2CCN(CCCCCCSc3ccnc4cc(C(F)(F)F)ccc34)CC2)cc1
InChIInChI=1S/C27H32F3N3OS/c1-34-23-9-7-22(8-10-23)33-17-15-32(16-18-33)14-4-2-3-5-19-35-26-12-13-31-25-20-21(27(28,29)30)6-11-24(25)26/h6-13,20H,2-5,14-19H2,1H3
InChIKeySPJKRFKHRKRSIQ-UHFFFAOYSA-N
MW503.63 g/mol
LogP6.74
Rot. Bonds10

About 4-[6-[4-(4-methoxyphenyl)piperazin-1-yl]hexylsulfanyl]-7-(trifluoromethyl)quinoline

4-[6-[4-(4-methoxyphenyl)piperazin-1-yl]hexylsulfanyl]-7-(trifluoromethyl)quinoline (PubChem CID 137440645) has the molecular formula C27H32F3N3OS and a molecular weight of 503.63 g/mol. Its IUPAC name is 4-[6-[4-(4-methoxyphenyl)piperazin-1-yl]hexylsulfanyl]-7-(trifluoromethyl)quinoline.

Molecular Properties

Compound Name4-[6-[4-(4-methoxyphenyl)piperazin-1-yl]hexylsulfanyl]-7-(trifluoromethyl)quinoline
PubChem CID137440645
Molecular FormulaC27H32F3N3OS
Molecular Weight503.63 g/mol
Exact Mass503.22
IUPAC Name4-[6-[4-(4-methoxyphenyl)piperazin-1-yl]hexylsulfanyl]-7-(trifluoromethyl)quinoline
SMILESCOc1ccc(N2CCN(CCCCCCSc3ccnc4cc(C(F)(F)F)ccc34)CC2)cc1
InChIInChI=1S/C27H32F3N3OS/c1-34-23-9-7-22(8-10-23)33-17-15-32(16-18-33)14-4-2-3-5-19-35-26-12-13-31-25-20-21(27(28,29)30)6-11-24(25)26/h6-13,20H,2-5,14-19H2,1H3
InChIKeySPJKRFKHRKRSIQ-UHFFFAOYSA-N
XLogP6.74
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.63
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[4-(4-methoxyphenyl)piperazin-1-yl]hexylsulfanyl]-7-(trifluoromethyl)quinoline?
The IUPAC name of 4-[6-[4-(4-methoxyphenyl)piperazin-1-yl]hexylsulfanyl]-7-(trifluoromethyl)quinoline (CID 137440645) is 4-[6-[4-(4-methoxyphenyl)piperazin-1-yl]hexylsulfanyl]-7-(trifluoromethyl)quinoline.
What is the SMILES notation for 4-[6-[4-(4-methoxyphenyl)piperazin-1-yl]hexylsulfanyl]-7-(trifluoromethyl)quinoline?
The canonical SMILES for 4-[6-[4-(4-methoxyphenyl)piperazin-1-yl]hexylsulfanyl]-7-(trifluoromethyl)quinoline is COc1ccc(N2CCN(CCCCCCSc3ccnc4cc(C(F)(F)F)ccc34)CC2)cc1.
What is the InChIKey of 4-[6-[4-(4-methoxyphenyl)piperazin-1-yl]hexylsulfanyl]-7-(trifluoromethyl)quinoline?
The InChIKey is SPJKRFKHRKRSIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F3N3OS/c1-34-23-9-7-22(8-10-23)33-17-15-32(16-18-33)14-4-2-3-5-19-35-26-12-13-31-25-20-21(27(28,29)30)6-11-24(25)26/h6-13,20H,2-5,14-19H2,1H3.
What are the key properties of 4-[6-[4-(4-methoxyphenyl)piperazin-1-yl]hexylsulfanyl]-7-(trifluoromethyl)quinoline?
4-[6-[4-(4-methoxyphenyl)piperazin-1-yl]hexylsulfanyl]-7-(trifluoromethyl)quinoline has a molecular weight of 503.63 g/mol, XLogP of 6.74, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[4-(4-methoxyphenyl)piperazin-1-yl]hexylsulfanyl]-7-(trifluoromethyl)quinoline is sourced from PubChem (CID 137440645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).