tert-butyl N-[2-oxo-2-(2-piperidin-1-ylethylamino)ethyl]-N-[[8-[[4-(trifluoromethyl)phenyl]sulfonylamino]quinolin-2-yl]methyl]carbamate

C31H38F3N5O5S — CID 142609935

IUPACtert-butyl N-[2-oxo-2-(2-piperidin-1-ylethylamino)ethyl]-N-[[8-[[4-(trifluoromethyl)phenyl]sulfonylamino]quinolin-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)N(CC(=O)NCCN1CCCCC1)Cc1ccc2cccc(NS(=O)(=O)c3ccc(C(F)(F)F)cc3)c2n1
InChIInChI=1S/C31H38F3N5O5S/c1-30(2,3)44-29(41)39(21-27(40)35-16-19-38-17-5-4-6-18-38)20-24-13-10-22-8-7-9-26(28(22)36-24)37-45(42,43)25-14-11-23(12-15-25)31(32,33)34/h7-15,37H,4-6,16-21H2,1-3H3,(H,35,40)
InChIKeyBJJUWLMSCFDVOU-UHFFFAOYSA-N
MW649.74 g/mol
LogP5.39
Rot. Bonds10

About tert-butyl N-[2-oxo-2-(2-piperidin-1-ylethylamino)ethyl]-N-[[8-[[4-(trifluoromethyl)phenyl]sulfonylamino]quinolin-2-yl]methyl]carbamate

tert-butyl N-[2-oxo-2-(2-piperidin-1-ylethylamino)ethyl]-N-[[8-[[4-(trifluoromethyl)phenyl]sulfonylamino]quinolin-2-yl]methyl]carbamate (PubChem CID 142609935) has the molecular formula C31H38F3N5O5S and a molecular weight of 649.74 g/mol. Its IUPAC name is tert-butyl N-[2-oxo-2-(2-piperidin-1-ylethylamino)ethyl]-N-[[8-[[4-(trifluoromethyl)phenyl]sulfonylamino]quinolin-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-oxo-2-(2-piperidin-1-ylethylamino)ethyl]-N-[[8-[[4-(trifluoromethyl)phenyl]sulfonylamino]quinolin-2-yl]methyl]carbamate
PubChem CID142609935
Molecular FormulaC31H38F3N5O5S
Molecular Weight649.74 g/mol
Exact Mass649.25
IUPAC Nametert-butyl N-[2-oxo-2-(2-piperidin-1-ylethylamino)ethyl]-N-[[8-[[4-(trifluoromethyl)phenyl]sulfonylamino]quinolin-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)N(CC(=O)NCCN1CCCCC1)Cc1ccc2cccc(NS(=O)(=O)c3ccc(C(F)(F)F)cc3)c2n1
InChIInChI=1S/C31H38F3N5O5S/c1-30(2,3)44-29(41)39(21-27(40)35-16-19-38-17-5-4-6-18-38)20-24-13-10-22-8-7-9-26(28(22)36-24)37-45(42,43)25-14-11-23(12-15-25)31(32,33)34/h7-15,37H,4-6,16-21H2,1-3H3,(H,35,40)
InChIKeyBJJUWLMSCFDVOU-UHFFFAOYSA-N
XLogP5.39
TPSA120.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.74
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-oxo-2-(2-piperidin-1-ylethylamino)ethyl]-N-[[8-[[4-(trifluoromethyl)phenyl]sulfonylamino]quinolin-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[2-oxo-2-(2-piperidin-1-ylethylamino)ethyl]-N-[[8-[[4-(trifluoromethyl)phenyl]sulfonylamino]quinolin-2-yl]methyl]carbamate (CID 142609935) is tert-butyl N-[2-oxo-2-(2-piperidin-1-ylethylamino)ethyl]-N-[[8-[[4-(trifluoromethyl)phenyl]sulfonylamino]quinolin-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-oxo-2-(2-piperidin-1-ylethylamino)ethyl]-N-[[8-[[4-(trifluoromethyl)phenyl]sulfonylamino]quinolin-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[2-oxo-2-(2-piperidin-1-ylethylamino)ethyl]-N-[[8-[[4-(trifluoromethyl)phenyl]sulfonylamino]quinolin-2-yl]methyl]carbamate is CC(C)(C)OC(=O)N(CC(=O)NCCN1CCCCC1)Cc1ccc2cccc(NS(=O)(=O)c3ccc(C(F)(F)F)cc3)c2n1.
What is the InChIKey of tert-butyl N-[2-oxo-2-(2-piperidin-1-ylethylamino)ethyl]-N-[[8-[[4-(trifluoromethyl)phenyl]sulfonylamino]quinolin-2-yl]methyl]carbamate?
The InChIKey is BJJUWLMSCFDVOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38F3N5O5S/c1-30(2,3)44-29(41)39(21-27(40)35-16-19-38-17-5-4-6-18-38)20-24-13-10-22-8-7-9-26(28(22)36-24)37-45(42,43)25-14-11-23(12-15-25)31(32,33)34/h7-15,37H,4-6,16-21H2,1-3H3,(H,35,40).
What are the key properties of tert-butyl N-[2-oxo-2-(2-piperidin-1-ylethylamino)ethyl]-N-[[8-[[4-(trifluoromethyl)phenyl]sulfonylamino]quinolin-2-yl]methyl]carbamate?
tert-butyl N-[2-oxo-2-(2-piperidin-1-ylethylamino)ethyl]-N-[[8-[[4-(trifluoromethyl)phenyl]sulfonylamino]quinolin-2-yl]methyl]carbamate has a molecular weight of 649.74 g/mol, XLogP of 5.39, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-oxo-2-(2-piperidin-1-ylethylamino)ethyl]-N-[[8-[[4-(trifluoromethyl)phenyl]sulfonylamino]quinolin-2-yl]methyl]carbamate is sourced from PubChem (CID 142609935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).