tert-butyl 3-(trifluoromethyl)-4-[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]piperazine-1-carboxylate

C24H31F6N3O5S — CID 53237814

IUPACtert-butyl 3-(trifluoromethyl)-4-[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)C2CCC(NS(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)C(C(F)(F)F)C1
InChIInChI=1S/C24H31F6N3O5S/c1-22(2,3)38-21(35)32-12-13-33(19(14-32)24(28,29)30)20(34)15-4-8-17(9-5-15)31-39(36,37)18-10-6-16(7-11-18)23(25,26)27/h6-7,10-11,15,17,19,31H,4-5,8-9,12-14H2,1-3H3
InChIKeyYIGAZSBTUFWEAS-UHFFFAOYSA-N
MW587.58 g/mol
LogP4.55
Rot. Bonds4

About tert-butyl 3-(trifluoromethyl)-4-[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]piperazine-1-carboxylate

tert-butyl 3-(trifluoromethyl)-4-[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]piperazine-1-carboxylate (PubChem CID 53237814) has the molecular formula C24H31F6N3O5S and a molecular weight of 587.58 g/mol. Its IUPAC name is tert-butyl 3-(trifluoromethyl)-4-[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(trifluoromethyl)-4-[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]piperazine-1-carboxylate
PubChem CID53237814
Molecular FormulaC24H31F6N3O5S
Molecular Weight587.58 g/mol
Exact Mass587.19
IUPAC Nametert-butyl 3-(trifluoromethyl)-4-[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)C2CCC(NS(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)C(C(F)(F)F)C1
InChIInChI=1S/C24H31F6N3O5S/c1-22(2,3)38-21(35)32-12-13-33(19(14-32)24(28,29)30)20(34)15-4-8-17(9-5-15)31-39(36,37)18-10-6-16(7-11-18)23(25,26)27/h6-7,10-11,15,17,19,31H,4-5,8-9,12-14H2,1-3H3
InChIKeyYIGAZSBTUFWEAS-UHFFFAOYSA-N
XLogP4.55
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.58
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 3-(trifluoromethyl)-4-[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]piperazine-1-carboxylate with MolForge

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Related Compounds

N-[4-(2-propan-2-ylpyrrolidine-1-carbonyl)cyclohexyl]-4-(trifluoromethyl)benzenesulfonamide
CID 53236928
methyl 4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexane-1-carboxylate
CID 58291888
tert-butyl (3R)-3-[[[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]pyrrolidine-1-carboxylate
CID 66559419
(3R,6R)-6-phenyl-1-[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]piperidine-3-carboxylic acid
CID 53238039
tert-butyl 4-[(4-aminophenyl)sulfonylamino]piperidine-1-carboxylate
CID 53256090
tert-butyl 4-[(4-methoxycarbonylphenyl)sulfonylamino]piperidine-1-carboxylate
CID 53256088
tert-butyl (3S)-3-phenyl-4-[4-(quinolin-3-ylsulfonylamino)cyclohexanecarbonyl]piperazine-1-carboxylate
CID 90216946
tert-butyl (3S)-4-methylsulfonyl-3-(trifluoromethyl)piperazine-1-carboxylate
CID 135241184
tert-butyl 4-methylsulfonyl-3-(trifluoromethyl)piperazine-1-carboxylate
CID 154026528
tert-butyl (3R)-3-[(3-fluoro-4-methylphenyl)sulfonylamino]pyrrolidine-1-carboxylate
CID 66560214
tert-butyl (3S)-3-[(4-nitrophenyl)sulfonylamino]piperidine-1-carboxylate
CID 124908108
tert-butyl 3-methyl-4-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 59793643

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(trifluoromethyl)-4-[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 3-(trifluoromethyl)-4-[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]piperazine-1-carboxylate (CID 53237814) is tert-butyl 3-(trifluoromethyl)-4-[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(trifluoromethyl)-4-[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(trifluoromethyl)-4-[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)C2CCC(NS(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)C(C(F)(F)F)C1.
What is the InChIKey of tert-butyl 3-(trifluoromethyl)-4-[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]piperazine-1-carboxylate?
The InChIKey is YIGAZSBTUFWEAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F6N3O5S/c1-22(2,3)38-21(35)32-12-13-33(19(14-32)24(28,29)30)20(34)15-4-8-17(9-5-15)31-39(36,37)18-10-6-16(7-11-18)23(25,26)27/h6-7,10-11,15,17,19,31H,4-5,8-9,12-14H2,1-3H3.
What are the key properties of tert-butyl 3-(trifluoromethyl)-4-[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]piperazine-1-carboxylate?
tert-butyl 3-(trifluoromethyl)-4-[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]piperazine-1-carboxylate has a molecular weight of 587.58 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(trifluoromethyl)-4-[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 53237814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).