ethyl 7-oxo-7-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]heptanoate

C31H40F3N3O6S — CID 67407464

IUPACethyl 7-oxo-7-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]heptanoate
SMILESCCOC(=O)CCCCCC(=O)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)[C@@H](C(=O)NCc2ccc(C(C)C)cc2)C1
InChIInChI=1S/C31H40F3N3O6S/c1-4-43-29(39)9-7-5-6-8-28(38)36-18-19-37(44(41,42)26-16-14-25(15-17-26)31(32,33)34)27(21-36)30(40)35-20-23-10-12-24(13-11-23)22(2)3/h10-17,22,27H,4-9,18-21H2,1-3H3,(H,35,40)/t27-/m1/s1
InChIKeyYXPHFKWQSBQJFE-HHHXNRCGSA-N
MW639.74 g/mol
LogP4.86
Rot. Bonds13

About ethyl 7-oxo-7-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]heptanoate

ethyl 7-oxo-7-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]heptanoate (PubChem CID 67407464) has the molecular formula C31H40F3N3O6S and a molecular weight of 639.74 g/mol. Its IUPAC name is ethyl 7-oxo-7-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]heptanoate.

Molecular Properties

Compound Nameethyl 7-oxo-7-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]heptanoate
PubChem CID67407464
Molecular FormulaC31H40F3N3O6S
Molecular Weight639.74 g/mol
Exact Mass639.26
IUPAC Nameethyl 7-oxo-7-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]heptanoate
SMILESCCOC(=O)CCCCCC(=O)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)[C@@H](C(=O)NCc2ccc(C(C)C)cc2)C1
InChIInChI=1S/C31H40F3N3O6S/c1-4-43-29(39)9-7-5-6-8-28(38)36-18-19-37(44(41,42)26-16-14-25(15-17-26)31(32,33)34)27(21-36)30(40)35-20-23-10-12-24(13-11-23)22(2)3/h10-17,22,27H,4-9,18-21H2,1-3H3,(H,35,40)/t27-/m1/s1
InChIKeyYXPHFKWQSBQJFE-HHHXNRCGSA-N
XLogP4.86
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.74
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[4-[[3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]amino]phenoxy]acetate
CID 67408712
(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
(2R)-4-(2-cyanoacetyl)-N-[(4-propan-2-ylphenyl)methyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxamide
CID 67410807
(3R)-1-N-benzyl-3-N-[(4-propan-2-ylphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1,3-dicarboxamide
CID 67409830
4-methylsulfonyl-1-(4-propan-2-ylphenyl)sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide
CID 25056317
(2R)-4-(2-imidazol-1-ylacetyl)-N-[(4-propan-2-ylphenyl)methyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxamide
CID 67409579
4-formyl-1-(4-propan-2-ylphenyl)sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide
CID 25053990
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
(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
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 ethyl 7-oxo-7-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]heptanoate?
The IUPAC name of ethyl 7-oxo-7-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]heptanoate (CID 67407464) is ethyl 7-oxo-7-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]heptanoate.
What is the SMILES notation for ethyl 7-oxo-7-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]heptanoate?
The canonical SMILES for ethyl 7-oxo-7-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]heptanoate is CCOC(=O)CCCCCC(=O)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)[C@@H](C(=O)NCc2ccc(C(C)C)cc2)C1.
What is the InChIKey of ethyl 7-oxo-7-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]heptanoate?
The InChIKey is YXPHFKWQSBQJFE-HHHXNRCGSA-N. The full InChI is InChI=1S/C31H40F3N3O6S/c1-4-43-29(39)9-7-5-6-8-28(38)36-18-19-37(44(41,42)26-16-14-25(15-17-26)31(32,33)34)27(21-36)30(40)35-20-23-10-12-24(13-11-23)22(2)3/h10-17,22,27H,4-9,18-21H2,1-3H3,(H,35,40)/t27-/m1/s1.
What are the key properties of ethyl 7-oxo-7-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]heptanoate?
ethyl 7-oxo-7-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]heptanoate has a molecular weight of 639.74 g/mol, XLogP of 4.86, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-oxo-7-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]heptanoate is sourced from PubChem (CID 67407464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).