5-(piperidin-1-ylmethyl)-2-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]aniline

C27H32F3N3OS — CID 15951590

IUPAC5-(piperidin-1-ylmethyl)-2-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]aniline
SMILESNc1cc(CN2CCCCC2)ccc1OCCCCCSc1ccnc2cc(C(F)(F)F)ccc12
InChIInChI=1S/C27H32F3N3OS/c28-27(29,30)21-8-9-22-24(18-21)32-12-11-26(22)35-16-6-2-5-15-34-25-10-7-20(17-23(25)31)19-33-13-3-1-4-14-33/h7-12,17-18H,1-6,13-16,19,31H2
InChIKeyZXNGNTRNNXGGLZ-UHFFFAOYSA-N
MW503.63 g/mol
LogP7.16
Rot. Bonds10

About 5-(piperidin-1-ylmethyl)-2-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]aniline

5-(piperidin-1-ylmethyl)-2-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]aniline (PubChem CID 15951590) has the molecular formula C27H32F3N3OS and a molecular weight of 503.63 g/mol. Its IUPAC name is 5-(piperidin-1-ylmethyl)-2-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]aniline.

Molecular Properties

Compound Name5-(piperidin-1-ylmethyl)-2-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]aniline
PubChem CID15951590
Molecular FormulaC27H32F3N3OS
Molecular Weight503.63 g/mol
Exact Mass503.22
IUPAC Name5-(piperidin-1-ylmethyl)-2-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]aniline
SMILESNc1cc(CN2CCCCC2)ccc1OCCCCCSc1ccnc2cc(C(F)(F)F)ccc12
InChIInChI=1S/C27H32F3N3OS/c28-27(29,30)21-8-9-22-24(18-21)32-12-11-26(22)35-16-6-2-5-15-34-25-10-7-20(17-23(25)31)19-33-13-3-1-4-14-33/h7-12,17-18H,1-6,13-16,19,31H2
InChIKeyZXNGNTRNNXGGLZ-UHFFFAOYSA-N
XLogP7.16
TPSA51.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.63
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(piperidin-1-ylmethyl)-2-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]aniline?
The IUPAC name of 5-(piperidin-1-ylmethyl)-2-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]aniline (CID 15951590) is 5-(piperidin-1-ylmethyl)-2-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]aniline.
What is the SMILES notation for 5-(piperidin-1-ylmethyl)-2-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]aniline?
The canonical SMILES for 5-(piperidin-1-ylmethyl)-2-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]aniline is Nc1cc(CN2CCCCC2)ccc1OCCCCCSc1ccnc2cc(C(F)(F)F)ccc12.
What is the InChIKey of 5-(piperidin-1-ylmethyl)-2-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]aniline?
The InChIKey is ZXNGNTRNNXGGLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F3N3OS/c28-27(29,30)21-8-9-22-24(18-21)32-12-11-26(22)35-16-6-2-5-15-34-25-10-7-20(17-23(25)31)19-33-13-3-1-4-14-33/h7-12,17-18H,1-6,13-16,19,31H2.
What are the key properties of 5-(piperidin-1-ylmethyl)-2-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]aniline?
5-(piperidin-1-ylmethyl)-2-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]aniline has a molecular weight of 503.63 g/mol, XLogP of 7.16, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(piperidin-1-ylmethyl)-2-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]aniline is sourced from PubChem (CID 15951590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).