4-[4-methyl-2-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazol-5-yl]-4-oxobutanoic acid

C30H33F3N4O7S2 — CID 159766151

IUPAC4-[4-methyl-2-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazol-5-yl]-4-oxobutanoic acid
SMILESCc1nc(N2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)[C@@H](C(=O)NCc3ccc(C(C)C)cc3)C2)sc1C(=O)CCC(=O)O
InChIInChI=1S/C30H33F3N4O7S2/c1-18(2)21-6-4-20(5-7-21)16-34-28(41)24-17-36(29-35-19(3)27(45-29)25(38)12-13-26(39)40)14-15-37(24)46(42,43)23-10-8-22(9-11-23)44-30(31,32)33/h4-11,18,24H,12-17H2,1-3H3,(H,34,41)(H,39,40)/t24-/m1/s1
InChIKeyNFNGVUSOJXQDAO-XMMPIXPASA-N
MW682.74 g/mol
LogP4.72
Rot. Bonds12

About 4-[4-methyl-2-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazol-5-yl]-4-oxobutanoic acid

4-[4-methyl-2-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazol-5-yl]-4-oxobutanoic acid (PubChem CID 159766151) has the molecular formula C30H33F3N4O7S2 and a molecular weight of 682.74 g/mol. Its IUPAC name is 4-[4-methyl-2-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazol-5-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-methyl-2-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazol-5-yl]-4-oxobutanoic acid
PubChem CID159766151
Molecular FormulaC30H33F3N4O7S2
Molecular Weight682.74 g/mol
Exact Mass682.17
IUPAC Name4-[4-methyl-2-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazol-5-yl]-4-oxobutanoic acid
SMILESCc1nc(N2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)[C@@H](C(=O)NCc3ccc(C(C)C)cc3)C2)sc1C(=O)CCC(=O)O
InChIInChI=1S/C30H33F3N4O7S2/c1-18(2)21-6-4-20(5-7-21)16-34-28(41)24-17-36(29-35-19(3)27(45-29)25(38)12-13-26(39)40)14-15-37(24)46(42,43)23-10-8-22(9-11-23)44-30(31,32)33/h4-11,18,24H,12-17H2,1-3H3,(H,34,41)(H,39,40)/t24-/m1/s1
InChIKeyNFNGVUSOJXQDAO-XMMPIXPASA-N
XLogP4.72
TPSA146.21 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500682.74
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[4-methyl-2-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazol-5-yl]-4-oxobutanoic acid with MolForge

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Related Compounds

5-[4-methyl-2-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazol-5-yl]-5-oxopentanoic acid
CID 160908359
tert-butyl 4-methyl-2-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylate
CID 67408911
2-[[4-methyl-2-[3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carbonyl]amino]propanoic acid
CID 67408449
4-methyl-2-[3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylic acid
CID 67411113
2-[3-[[4-(1,1-difluoropropyl)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 67409669
2-[(3R)-3-[[4-(diethylamino)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 67407915
tert-butyl 4-methyl-2-[(3R)-3-[(6-propan-2-yl-3-pyridinyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylate;(2R)-4-[4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazol-2-yl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid
CID 159905716
4-methyl-2-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-(4-propylphenyl)sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxamide
CID 67410797
(2R)-4-(5-methyl-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide
CID 87388526
ethyl 4-amino-2-[3-[(4-tert-butylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylate
CID 67409316
(2R)-4-(7-chloro-[1,3]thiazolo[4,5-d]pyridazin-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide
CID 87388940
2-[3-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidine-5-carboxylic acid
CID 87388120

Frequently Asked Questions

What is the IUPAC name of 4-[4-methyl-2-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazol-5-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[4-methyl-2-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazol-5-yl]-4-oxobutanoic acid (CID 159766151) is 4-[4-methyl-2-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazol-5-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-methyl-2-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazol-5-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[4-methyl-2-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazol-5-yl]-4-oxobutanoic acid is Cc1nc(N2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)[C@@H](C(=O)NCc3ccc(C(C)C)cc3)C2)sc1C(=O)CCC(=O)O.
What is the InChIKey of 4-[4-methyl-2-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazol-5-yl]-4-oxobutanoic acid?
The InChIKey is NFNGVUSOJXQDAO-XMMPIXPASA-N. The full InChI is InChI=1S/C30H33F3N4O7S2/c1-18(2)21-6-4-20(5-7-21)16-34-28(41)24-17-36(29-35-19(3)27(45-29)25(38)12-13-26(39)40)14-15-37(24)46(42,43)23-10-8-22(9-11-23)44-30(31,32)33/h4-11,18,24H,12-17H2,1-3H3,(H,34,41)(H,39,40)/t24-/m1/s1.
What are the key properties of 4-[4-methyl-2-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazol-5-yl]-4-oxobutanoic acid?
4-[4-methyl-2-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazol-5-yl]-4-oxobutanoic acid has a molecular weight of 682.74 g/mol, XLogP of 4.72, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-methyl-2-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazol-5-yl]-4-oxobutanoic acid is sourced from PubChem (CID 159766151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).