ethyl 2-[4-[[3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]amino]phenoxy]acetate

C33H37F3N4O7S — CID 67408712

IUPACethyl 2-[4-[[3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]amino]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(NC(=O)N2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)C(C(=O)NCc3ccc(C(C)C)cc3)C2)cc1
InChIInChI=1S/C33H37F3N4O7S/c1-4-46-30(41)21-47-27-13-11-26(12-14-27)38-32(43)39-17-18-40(48(44,45)28-15-9-25(10-16-28)33(34,35)36)29(20-39)31(42)37-19-23-5-7-24(8-6-23)22(2)3/h5-16,22,29H,4,17-21H2,1-3H3,(H,37,42)(H,38,43)
InChIKeyXLROXUYMEOTVHM-UHFFFAOYSA-N
MW690.74 g/mol
LogP4.99
Rot. Bonds11

About ethyl 2-[4-[[3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]amino]phenoxy]acetate

ethyl 2-[4-[[3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]amino]phenoxy]acetate (PubChem CID 67408712) has the molecular formula C33H37F3N4O7S and a molecular weight of 690.74 g/mol. Its IUPAC name is ethyl 2-[4-[[3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]amino]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[[3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]amino]phenoxy]acetate
PubChem CID67408712
Molecular FormulaC33H37F3N4O7S
Molecular Weight690.74 g/mol
Exact Mass690.23
IUPAC Nameethyl 2-[4-[[3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]amino]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(NC(=O)N2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)C(C(=O)NCc3ccc(C(C)C)cc3)C2)cc1
InChIInChI=1S/C33H37F3N4O7S/c1-4-46-30(41)21-47-27-13-11-26(12-14-27)38-32(43)39-17-18-40(48(44,45)28-15-9-25(10-16-28)33(34,35)36)29(20-39)31(42)37-19-23-5-7-24(8-6-23)22(2)3/h5-16,22,29H,4,17-21H2,1-3H3,(H,37,42)(H,38,43)
InChIKeyXLROXUYMEOTVHM-UHFFFAOYSA-N
XLogP4.99
TPSA134.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500690.74
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 7-oxo-7-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]heptanoate
CID 67407464
ethyl 2-[3-[[3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-(4-propylphenyl)sulfonylpiperazine-1-carbonyl]amino]phenoxy]acetate
CID 67409256
(3R)-3-N-[(4-propan-2-ylphenyl)methyl]-1-N-pyridin-4-yl-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1,3-dicarboxamide
CID 67407448
(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
(2R)-4-acetyl-N-[(4-propan-2-ylphenyl)methyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxamide
CID 67409247
(3R)-1-N-benzyl-3-N-[(4-propan-2-ylphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1,3-dicarboxamide
CID 67409830
(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
4-methylsulfonyl-1-(4-propan-2-ylphenyl)sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide
CID 25056317
1-(4-acetamidophenyl)sulfonyl-4-acetyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide
CID 25057106
(2R)-4-(2-imidazol-1-ylacetyl)-N-[(4-propan-2-ylphenyl)methyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxamide
CID 67409579

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]amino]phenoxy]acetate?
The IUPAC name of ethyl 2-[4-[[3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]amino]phenoxy]acetate (CID 67408712) is ethyl 2-[4-[[3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]amino]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-[[3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]amino]phenoxy]acetate?
The canonical SMILES for ethyl 2-[4-[[3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]amino]phenoxy]acetate is CCOC(=O)COc1ccc(NC(=O)N2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)C(C(=O)NCc3ccc(C(C)C)cc3)C2)cc1.
What is the InChIKey of ethyl 2-[4-[[3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]amino]phenoxy]acetate?
The InChIKey is XLROXUYMEOTVHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37F3N4O7S/c1-4-46-30(41)21-47-27-13-11-26(12-14-27)38-32(43)39-17-18-40(48(44,45)28-15-9-25(10-16-28)33(34,35)36)29(20-39)31(42)37-19-23-5-7-24(8-6-23)22(2)3/h5-16,22,29H,4,17-21H2,1-3H3,(H,37,42)(H,38,43).
What are the key properties of ethyl 2-[4-[[3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]amino]phenoxy]acetate?
ethyl 2-[4-[[3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]amino]phenoxy]acetate has a molecular weight of 690.74 g/mol, XLogP of 4.99, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]amino]phenoxy]acetate is sourced from PubChem (CID 67408712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).