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

C31H35F3N4O7S2 — CID 160908359

IUPAC5-[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
SMILESCc1nc(N2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)[C@@H](C(=O)NCc3ccc(C(C)C)cc3)C2)sc1C(=O)CCCC(=O)O
InChIInChI=1S/C31H35F3N4O7S2/c1-19(2)22-9-7-21(8-10-22)17-35-29(42)25-18-37(30-36-20(3)28(46-30)26(39)5-4-6-27(40)41)15-16-38(25)47(43,44)24-13-11-23(12-14-24)45-31(32,33)34/h7-14,19,25H,4-6,15-18H2,1-3H3,(H,35,42)(H,40,41)/t25-/m1/s1
InChIKeySQLDJQUXJLLWKZ-RUZDIDTESA-N
MW696.77 g/mol
LogP5.11
Rot. Bonds13

About 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

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 (PubChem CID 160908359) has the molecular formula C31H35F3N4O7S2 and a molecular weight of 696.77 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID160908359
Molecular FormulaC31H35F3N4O7S2
Molecular Weight696.77 g/mol
Exact Mass696.19
IUPAC Name5-[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
SMILESCc1nc(N2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)[C@@H](C(=O)NCc3ccc(C(C)C)cc3)C2)sc1C(=O)CCCC(=O)O
InChIInChI=1S/C31H35F3N4O7S2/c1-19(2)22-9-7-21(8-10-22)17-35-29(42)25-18-37(30-36-20(3)28(46-30)26(39)5-4-6-27(40)41)15-16-38(25)47(43,44)24-13-11-23(12-14-24)45-31(32,33)34/h7-14,19,25H,4-6,15-18H2,1-3H3,(H,35,42)(H,40,41)/t25-/m1/s1
InChIKeySQLDJQUXJLLWKZ-RUZDIDTESA-N
XLogP5.11
TPSA146.21 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.77
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

2-[(R)-3-(4-isopropyl-benzylcarbamoyl)-4-(4-trifluoromethyl-benzenesulfonyl)-piperazin-1-yl]-4-methyl-thiazole-5-carboxylic acid tert-butyl ester
CID 25055799
2-[(R)-3-[(6-isopropyl-pyridin-3-ylmethyl)-carbamoyl]-4-(4-trifluoromethoxy-benzenesulfonyl)-piperazin-1-yl]-4-methyl-thiazole-5-carboxylic acid
CID 25056061
4-methyl-2-[(3R)-3-[(6-propylpyridin-3-yl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylic acid
CID 25056063
2-[(R)-4-(2-fluoro-4-trifluoromethoxy-benzenesulfonyl)-3-(4-propyl-benzylcarbamoyl)-piperazin-1-yl]-4-methyl-thiazole-5-carboxylic acid tert-butyl ester
CID 59703708
2-[(R)-4-(2-fluoro-4-trifluoromethoxy-benzenesulfonyl)-3-(4-propyl-benzylcarbamoyl)-piperazin-1-yl]-4-methyl-thiazole-5-carboxylic acid
CID 59703763
2-[(R)-3-[(6-isopropyl-pyridin-3-ylmethyl)-carbamoyl]-4-(4-trifluoromethoxy-benzenesulfonyl)-piperazin-1-yl]-4-methyl-thiazole-5-carboxylic acid tert-butyl ester
CID 59703839
2-[(3R)-3-[(4-cyclopropylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 67407646
2-[3-[(4-Cyclopropylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 67407647
ethyl 2-hydroxy-2-[4-methyl-2-[(3R)-3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazol-5-yl]acetate
CID 67407758
Ethyl 2-hydroxy-2-[4-methyl-2-[3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazol-5-yl]acetate
CID 67407760
Tert-butyl 4-methyl-2-[3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylate
CID 67407816
2-[(3R)-3-[[4-(diethylamino)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 67407915

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nc(N2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)[C@@H](C(=O)NCc3ccc(C(C)C)cc3)C2)sc1C(=O)CCCC(=O)O.
What is the InChIKey of 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?
The InChIKey is SQLDJQUXJLLWKZ-RUZDIDTESA-N. The full InChI is InChI=1S/C31H35F3N4O7S2/c1-19(2)22-9-7-21(8-10-22)17-35-29(42)25-18-37(30-36-20(3)28(46-30)26(39)5-4-6-27(40)41)15-16-38(25)47(43,44)24-13-11-23(12-14-24)45-31(32,33)34/h7-14,19,25H,4-6,15-18H2,1-3H3,(H,35,42)(H,40,41)/t25-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 696.77 g/mol, XLogP of 5.11, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160908359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).