tert-butyl (3R)-3-[[3-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylate

C25H26F7N3O6S — CID 59703799

IUPACtert-butyl (3R)-3-[[3-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)[C@@H](C(=O)NCc2ccc(OC(F)(F)F)c(F)c2)C1
InChIInChI=1S/C25H26F7N3O6S/c1-23(2,3)41-22(37)34-10-11-35(42(38,39)17-7-5-16(6-8-17)24(27,28)29)19(14-34)21(36)33-13-15-4-9-20(18(26)12-15)40-25(30,31)32/h4-9,12,19H,10-11,13-14H2,1-3H3,(H,33,36)/t19-/m1/s1
InChIKeyCHRJODFBQXAUFY-LJQANCHMSA-N
MW629.55 g/mol
LogP4.67
Rot. Bonds6

About tert-butyl (3R)-3-[[3-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylate

tert-butyl (3R)-3-[[3-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylate (PubChem CID 59703799) has the molecular formula C25H26F7N3O6S and a molecular weight of 629.55 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[3-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[3-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylate
PubChem CID59703799
Molecular FormulaC25H26F7N3O6S
Molecular Weight629.55 g/mol
Exact Mass629.14
IUPAC Nametert-butyl (3R)-3-[[3-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)[C@@H](C(=O)NCc2ccc(OC(F)(F)F)c(F)c2)C1
InChIInChI=1S/C25H26F7N3O6S/c1-23(2,3)41-22(37)34-10-11-35(42(38,39)17-7-5-16(6-8-17)24(27,28)29)19(14-34)21(36)33-13-15-4-9-20(18(26)12-15)40-25(30,31)32/h4-9,12,19H,10-11,13-14H2,1-3H3,(H,33,36)/t19-/m1/s1
InChIKeyCHRJODFBQXAUFY-LJQANCHMSA-N
XLogP4.67
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.55
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl (3R)-4-(4-cyclopropylphenyl)sulfonyl-3-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]piperazine-1-carboxylate
CID 59703777
4-(5-cyclopropyl-[1,3]thiazolo[4,5-d]pyrimidin-2-yl)-N-[[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxamide
CID 71595762
tert-butyl 3-[[4-(dimethylamino)phenyl]methylcarbamoyl]-4-(4-iodophenyl)sulfonylpiperazine-1-carboxylate
CID 25055032
4-acetyl-1-[4-(4-chlorophenoxy)phenyl]sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide
CID 67408925
1-(4-acetamidophenyl)sulfonyl-4-acetyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide
CID 25057106
(2R)-4-acetyl-N-[(4-propan-2-ylphenyl)methyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxamide
CID 67409247
(2R)-4-acetyl-1-(4-propan-2-ylphenyl)sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide
CID 25056318
4-(4-propan-2-ylphenyl)sulfonyl-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]piperazine-1-carboxylic acid
CID 69101937
(3R)-1-N-benzyl-3-N-[(4-propan-2-ylphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1,3-dicarboxamide
CID 67409830
tert-butyl 2-[3-[(4-tert-butylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
CID 67410274
(2R)-4-(2-pyridin-4-ylacetyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide
CID 87387952
(2R)-N-[[4-(difluoromethoxy)-3-fluorophenyl]methyl]-1-[4-(trifluoromethyl)phenyl]sulfonyl-4-[5-(trifluoromethyl)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperazine-2-carboxamide
CID 87388383

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[3-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[[3-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylate (CID 59703799) is tert-butyl (3R)-3-[[3-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[[3-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[[3-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)[C@@H](C(=O)NCc2ccc(OC(F)(F)F)c(F)c2)C1.
What is the InChIKey of tert-butyl (3R)-3-[[3-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylate?
The InChIKey is CHRJODFBQXAUFY-LJQANCHMSA-N. The full InChI is InChI=1S/C25H26F7N3O6S/c1-23(2,3)41-22(37)34-10-11-35(42(38,39)17-7-5-16(6-8-17)24(27,28)29)19(14-34)21(36)33-13-15-4-9-20(18(26)12-15)40-25(30,31)32/h4-9,12,19H,10-11,13-14H2,1-3H3,(H,33,36)/t19-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[[3-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylate?
tert-butyl (3R)-3-[[3-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylate has a molecular weight of 629.55 g/mol, XLogP of 4.67, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[3-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 59703799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).