(3R)-1-N-benzyl-3-N-[(4-propan-2-ylphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1,3-dicarboxamide

C30H33F3N4O4S — CID 67409830

IUPAC(3R)-1-N-benzyl-3-N-[(4-propan-2-ylphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1,3-dicarboxamide
SMILESCC(C)c1ccc(CNC(=O)[C@H]2CN(C(=O)NCc3ccccc3)CCN2S(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C30H33F3N4O4S/c1-21(2)24-10-8-23(9-11-24)18-34-28(38)27-20-36(29(39)35-19-22-6-4-3-5-7-22)16-17-37(27)42(40,41)26-14-12-25(13-15-26)30(31,32)33/h3-15,21,27H,16-20H2,1-2H3,(H,34,38)(H,35,39)/t27-/m1/s1
InChIKeyLEMWNNFWKNELFF-HHHXNRCGSA-N
MW602.68 g/mol
LogP4.73
Rot. Bonds8

About (3R)-1-N-benzyl-3-N-[(4-propan-2-ylphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1,3-dicarboxamide

(3R)-1-N-benzyl-3-N-[(4-propan-2-ylphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1,3-dicarboxamide (PubChem CID 67409830) has the molecular formula C30H33F3N4O4S and a molecular weight of 602.68 g/mol. Its IUPAC name is (3R)-1-N-benzyl-3-N-[(4-propan-2-ylphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1,3-dicarboxamide.

Molecular Properties

Compound Name(3R)-1-N-benzyl-3-N-[(4-propan-2-ylphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1,3-dicarboxamide
PubChem CID67409830
Molecular FormulaC30H33F3N4O4S
Molecular Weight602.68 g/mol
Exact Mass602.22
IUPAC Name(3R)-1-N-benzyl-3-N-[(4-propan-2-ylphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1,3-dicarboxamide
SMILESCC(C)c1ccc(CNC(=O)[C@H]2CN(C(=O)NCc3ccccc3)CCN2S(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C30H33F3N4O4S/c1-21(2)24-10-8-23(9-11-24)18-34-28(38)27-20-36(29(39)35-19-22-6-4-3-5-7-22)16-17-37(27)42(40,41)26-14-12-25(13-15-26)30(31,32)33/h3-15,21,27H,16-20H2,1-2H3,(H,34,38)(H,35,39)/t27-/m1/s1
InChIKeyLEMWNNFWKNELFF-HHHXNRCGSA-N
XLogP4.73
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.68
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-propan-2-ylphenyl)sulfonyl-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]piperazine-1-carboxylic acid
CID 69101937
(2R)-4-acetyl-1-(4-propan-2-ylphenyl)sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide
CID 25056318
(2R)-4-acetyl-N-[(4-propan-2-ylphenyl)methyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxamide
CID 67409247
4-formyl-1-(4-propan-2-ylphenyl)sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide
CID 25053990
4-methylsulfonyl-1-(4-propan-2-ylphenyl)sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide
CID 25056317
(2R)-4-(2-cyanoacetyl)-N-[(4-propan-2-ylphenyl)methyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxamide
CID 67410807
(3R)-1-N-(1,3,4-oxadiazol-2-yl)-3-N-[(4-propan-2-ylphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1,3-dicarboxamide
CID 67410897
(2R)-4-(2-imidazol-1-ylacetyl)-N-[(4-propan-2-ylphenyl)methyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxamide
CID 67409579
ethyl 7-oxo-7-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]heptanoate
CID 67407464
(2R)-4-(2,5-dioxopyrrolidin-3-yl)-N-[(4-propan-2-ylphenyl)methyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxamide
CID 67410233
2-[1-[2-oxo-2-[3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]tetrazol-5-yl]acetic acid
CID 67411915
2-[3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-4-carboxylic acid
CID 67410800

Frequently Asked Questions

What is the IUPAC name of (3R)-1-N-benzyl-3-N-[(4-propan-2-ylphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1,3-dicarboxamide?
The IUPAC name of (3R)-1-N-benzyl-3-N-[(4-propan-2-ylphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1,3-dicarboxamide (CID 67409830) is (3R)-1-N-benzyl-3-N-[(4-propan-2-ylphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1,3-dicarboxamide.
What is the SMILES notation for (3R)-1-N-benzyl-3-N-[(4-propan-2-ylphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1,3-dicarboxamide?
The canonical SMILES for (3R)-1-N-benzyl-3-N-[(4-propan-2-ylphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1,3-dicarboxamide is CC(C)c1ccc(CNC(=O)[C@H]2CN(C(=O)NCc3ccccc3)CCN2S(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of (3R)-1-N-benzyl-3-N-[(4-propan-2-ylphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1,3-dicarboxamide?
The InChIKey is LEMWNNFWKNELFF-HHHXNRCGSA-N. The full InChI is InChI=1S/C30H33F3N4O4S/c1-21(2)24-10-8-23(9-11-24)18-34-28(38)27-20-36(29(39)35-19-22-6-4-3-5-7-22)16-17-37(27)42(40,41)26-14-12-25(13-15-26)30(31,32)33/h3-15,21,27H,16-20H2,1-2H3,(H,34,38)(H,35,39)/t27-/m1/s1.
What are the key properties of (3R)-1-N-benzyl-3-N-[(4-propan-2-ylphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1,3-dicarboxamide?
(3R)-1-N-benzyl-3-N-[(4-propan-2-ylphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1,3-dicarboxamide has a molecular weight of 602.68 g/mol, XLogP of 4.73, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-N-benzyl-3-N-[(4-propan-2-ylphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1,3-dicarboxamide is sourced from PubChem (CID 67409830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).