tert-butyl 4-[4-[6-[5-methyl-7-(trifluoromethyl)quinolin-4-yl]sulfanylhexylamino]phenyl]piperidine-1-carboxylate

C33H42F3N3O2S — CID 169178035

IUPACtert-butyl 4-[4-[6-[5-methyl-7-(trifluoromethyl)quinolin-4-yl]sulfanylhexylamino]phenyl]piperidine-1-carboxylate
SMILESCc1cc(C(F)(F)F)cc2nccc(SCCCCCCNc3ccc(C4CCN(C(=O)OC(C)(C)C)CC4)cc3)c12
InChIInChI=1S/C33H42F3N3O2S/c1-23-21-26(33(34,35)36)22-28-30(23)29(13-17-38-28)42-20-8-6-5-7-16-37-27-11-9-24(10-12-27)25-14-18-39(19-15-25)31(40)41-32(2,3)4/h9-13,17,21-22,25,37H,5-8,14-16,18-20H2,1-4H3
InChIKeyPAWRLLLYJNROAO-UHFFFAOYSA-N
MW601.78 g/mol
LogP9.44
Rot. Bonds10

About tert-butyl 4-[4-[6-[5-methyl-7-(trifluoromethyl)quinolin-4-yl]sulfanylhexylamino]phenyl]piperidine-1-carboxylate

tert-butyl 4-[4-[6-[5-methyl-7-(trifluoromethyl)quinolin-4-yl]sulfanylhexylamino]phenyl]piperidine-1-carboxylate (PubChem CID 169178035) has the molecular formula C33H42F3N3O2S and a molecular weight of 601.78 g/mol. Its IUPAC name is tert-butyl 4-[4-[6-[5-methyl-7-(trifluoromethyl)quinolin-4-yl]sulfanylhexylamino]phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[6-[5-methyl-7-(trifluoromethyl)quinolin-4-yl]sulfanylhexylamino]phenyl]piperidine-1-carboxylate
PubChem CID169178035
Molecular FormulaC33H42F3N3O2S
Molecular Weight601.78 g/mol
Exact Mass601.29
IUPAC Nametert-butyl 4-[4-[6-[5-methyl-7-(trifluoromethyl)quinolin-4-yl]sulfanylhexylamino]phenyl]piperidine-1-carboxylate
SMILESCc1cc(C(F)(F)F)cc2nccc(SCCCCCCNc3ccc(C4CCN(C(=O)OC(C)(C)C)CC4)cc3)c12
InChIInChI=1S/C33H42F3N3O2S/c1-23-21-26(33(34,35)36)22-28-30(23)29(13-17-38-28)42-20-8-6-5-7-16-37-27-11-9-24(10-12-27)25-14-18-39(19-15-25)31(40)41-32(2,3)4/h9-13,17,21-22,25,37H,5-8,14-16,18-20H2,1-4H3
InChIKeyPAWRLLLYJNROAO-UHFFFAOYSA-N
XLogP9.44
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.78
LogP ≤ 59.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 tert-butyl 4-[4-[6-[5-methyl-7-(trifluoromethyl)quinolin-4-yl]sulfanylhexylamino]phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[6-[5-methyl-7-(trifluoromethyl)quinolin-4-yl]sulfanylhexylamino]phenyl]piperidine-1-carboxylate (CID 169178035) is tert-butyl 4-[4-[6-[5-methyl-7-(trifluoromethyl)quinolin-4-yl]sulfanylhexylamino]phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[6-[5-methyl-7-(trifluoromethyl)quinolin-4-yl]sulfanylhexylamino]phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[6-[5-methyl-7-(trifluoromethyl)quinolin-4-yl]sulfanylhexylamino]phenyl]piperidine-1-carboxylate is Cc1cc(C(F)(F)F)cc2nccc(SCCCCCCNc3ccc(C4CCN(C(=O)OC(C)(C)C)CC4)cc3)c12.
What is the InChIKey of tert-butyl 4-[4-[6-[5-methyl-7-(trifluoromethyl)quinolin-4-yl]sulfanylhexylamino]phenyl]piperidine-1-carboxylate?
The InChIKey is PAWRLLLYJNROAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42F3N3O2S/c1-23-21-26(33(34,35)36)22-28-30(23)29(13-17-38-28)42-20-8-6-5-7-16-37-27-11-9-24(10-12-27)25-14-18-39(19-15-25)31(40)41-32(2,3)4/h9-13,17,21-22,25,37H,5-8,14-16,18-20H2,1-4H3.
What are the key properties of tert-butyl 4-[4-[6-[5-methyl-7-(trifluoromethyl)quinolin-4-yl]sulfanylhexylamino]phenyl]piperidine-1-carboxylate?
tert-butyl 4-[4-[6-[5-methyl-7-(trifluoromethyl)quinolin-4-yl]sulfanylhexylamino]phenyl]piperidine-1-carboxylate has a molecular weight of 601.78 g/mol, XLogP of 9.44, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[6-[5-methyl-7-(trifluoromethyl)quinolin-4-yl]sulfanylhexylamino]phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 169178035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).