tert-butyl 4-[2-methyl-4-[6-[7-(trifluoromethyl)quinolin-4-yl]sulfanylhexylamino]benzoyl]piperazine-1-carboxylate

C33H41F3N4O3S — CID 169178149

IUPACtert-butyl 4-[2-methyl-4-[6-[7-(trifluoromethyl)quinolin-4-yl]sulfanylhexylamino]benzoyl]piperazine-1-carboxylate
SMILESCc1cc(NCCCCCCSc2ccnc3cc(C(F)(F)F)ccc23)ccc1C(=O)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C33H41F3N4O3S/c1-23-21-25(10-12-26(23)30(41)39-16-18-40(19-17-39)31(42)43-32(2,3)4)37-14-7-5-6-8-20-44-29-13-15-38-28-22-24(33(34,35)36)9-11-27(28)29/h9-13,15,21-22,37H,5-8,14,16-20H2,1-4H3
InChIKeyMCUBLHDFVPZSME-UHFFFAOYSA-N
MW630.78 g/mol
LogP8.02
Rot. Bonds10

About tert-butyl 4-[2-methyl-4-[6-[7-(trifluoromethyl)quinolin-4-yl]sulfanylhexylamino]benzoyl]piperazine-1-carboxylate

tert-butyl 4-[2-methyl-4-[6-[7-(trifluoromethyl)quinolin-4-yl]sulfanylhexylamino]benzoyl]piperazine-1-carboxylate (PubChem CID 169178149) has the molecular formula C33H41F3N4O3S and a molecular weight of 630.78 g/mol. Its IUPAC name is tert-butyl 4-[2-methyl-4-[6-[7-(trifluoromethyl)quinolin-4-yl]sulfanylhexylamino]benzoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-methyl-4-[6-[7-(trifluoromethyl)quinolin-4-yl]sulfanylhexylamino]benzoyl]piperazine-1-carboxylate
PubChem CID169178149
Molecular FormulaC33H41F3N4O3S
Molecular Weight630.78 g/mol
Exact Mass630.29
IUPAC Nametert-butyl 4-[2-methyl-4-[6-[7-(trifluoromethyl)quinolin-4-yl]sulfanylhexylamino]benzoyl]piperazine-1-carboxylate
SMILESCc1cc(NCCCCCCSc2ccnc3cc(C(F)(F)F)ccc23)ccc1C(=O)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C33H41F3N4O3S/c1-23-21-25(10-12-26(23)30(41)39-16-18-40(19-17-39)31(42)43-32(2,3)4)37-14-7-5-6-8-20-44-29-13-15-38-28-22-24(33(34,35)36)9-11-27(28)29/h9-13,15,21-22,37H,5-8,14,16-20H2,1-4H3
InChIKeyMCUBLHDFVPZSME-UHFFFAOYSA-N
XLogP8.02
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.78
LogP ≤ 58.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[2-methyl-4-[6-[7-(trifluoromethyl)quinolin-4-yl]sulfanylhexylamino]benzoyl]piperazine-1-carboxylate with MolForge

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Related Compounds

piperazin-1-yl-[4-[6-[7-(trifluoromethyl)quinolin-4-yl]sulfanylhexylamino]phenyl]methanone
CID 137440810
1-morpholin-4-yl-6-[7-(trifluoromethyl)quinolin-4-yl]sulfanylhexan-1-one
CID 137440800
2-methyl-1-[4-[[1-[6-[7-(trifluoromethyl)quinolin-4-yl]sulfanylhexyl]triazol-4-yl]methyl]piperazin-1-yl]propan-1-one
CID 137440725
4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-7-(trifluoromethyl)quinoline-3-carboxylic acid
CID 69169231
tert-butyl 2-[[7-(trifluoromethyl)quinoline-4-carbonyl]amino]acetate
CID 170539767
1-(oxan-4-yl)-7-[7-(trifluoromethyl)quinolin-4-yl]sulfanylheptan-2-one
CID 147780105
tert-butyl 4-(4-amino-2-methylbenzoyl)piperazine-1-carboxylate
CID 104933242
1-[3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-6-[7-(trifluoromethyl)quinolin-4-yl]sulfanylhexan-1-one
CID 137440777
4-[[3-[6-[7-(trifluoromethyl)quinolin-4-yl]sulfanylhexyl]imidazol-4-yl]methyl]morpholine
CID 137440676
2-(methylaminomethyl)-5-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]pyran-4-one
CID 137440816
4-[[4-oxo-5-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]pyran-2-yl]methyl]morpholin-3-one
CID 137440678
tert-butyl N-[2-[7-(trifluoromethyl)quinolin-4-yl]oxyethyl]carbamate
CID 142503862

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-methyl-4-[6-[7-(trifluoromethyl)quinolin-4-yl]sulfanylhexylamino]benzoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-methyl-4-[6-[7-(trifluoromethyl)quinolin-4-yl]sulfanylhexylamino]benzoyl]piperazine-1-carboxylate (CID 169178149) is tert-butyl 4-[2-methyl-4-[6-[7-(trifluoromethyl)quinolin-4-yl]sulfanylhexylamino]benzoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-methyl-4-[6-[7-(trifluoromethyl)quinolin-4-yl]sulfanylhexylamino]benzoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-methyl-4-[6-[7-(trifluoromethyl)quinolin-4-yl]sulfanylhexylamino]benzoyl]piperazine-1-carboxylate is Cc1cc(NCCCCCCSc2ccnc3cc(C(F)(F)F)ccc23)ccc1C(=O)N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[2-methyl-4-[6-[7-(trifluoromethyl)quinolin-4-yl]sulfanylhexylamino]benzoyl]piperazine-1-carboxylate?
The InChIKey is MCUBLHDFVPZSME-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41F3N4O3S/c1-23-21-25(10-12-26(23)30(41)39-16-18-40(19-17-39)31(42)43-32(2,3)4)37-14-7-5-6-8-20-44-29-13-15-38-28-22-24(33(34,35)36)9-11-27(28)29/h9-13,15,21-22,37H,5-8,14,16-20H2,1-4H3.
What are the key properties of tert-butyl 4-[2-methyl-4-[6-[7-(trifluoromethyl)quinolin-4-yl]sulfanylhexylamino]benzoyl]piperazine-1-carboxylate?
tert-butyl 4-[2-methyl-4-[6-[7-(trifluoromethyl)quinolin-4-yl]sulfanylhexylamino]benzoyl]piperazine-1-carboxylate has a molecular weight of 630.78 g/mol, XLogP of 8.02, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-methyl-4-[6-[7-(trifluoromethyl)quinolin-4-yl]sulfanylhexylamino]benzoyl]piperazine-1-carboxylate is sourced from PubChem (CID 169178149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).