4-methyl-2-[(3R)-3-[(6-propan-2-yl-3-pyridinyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylic acid

C26H28F3N5O6S2 — CID 25056061

IUPAC4-methyl-2-[(3R)-3-[(6-propan-2-yl-3-pyridinyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(N2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)[C@@H](C(=O)NCc3ccc(C(C)C)nc3)C2)sc1C(=O)O
InChIInChI=1S/C26H28F3N5O6S2/c1-15(2)20-9-4-17(12-30-20)13-31-23(35)21-14-33(25-32-16(3)22(41-25)24(36)37)10-11-34(21)42(38,39)19-7-5-18(6-8-19)40-26(27,28)29/h4-9,12,15,21H,10-11,13-14H2,1-3H3,(H,31,35)(H,36,37)/t21-/m1/s1
InChIKeyAUGDCDUGDGUZNK-OAQYLSRUSA-N
MW627.67 g/mol
LogP3.76
Rot. Bonds9

About 4-methyl-2-[(3R)-3-[(6-propan-2-yl-3-pyridinyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylic acid

4-methyl-2-[(3R)-3-[(6-propan-2-yl-3-pyridinyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylic acid (PubChem CID 25056061) has the molecular formula C26H28F3N5O6S2 and a molecular weight of 627.67 g/mol. Its IUPAC name is 4-methyl-2-[(3R)-3-[(6-propan-2-yl-3-pyridinyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-methyl-2-[(3R)-3-[(6-propan-2-yl-3-pyridinyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylic acid
PubChem CID25056061
Molecular FormulaC26H28F3N5O6S2
Molecular Weight627.67 g/mol
Exact Mass627.14
IUPAC Name4-methyl-2-[(3R)-3-[(6-propan-2-yl-3-pyridinyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(N2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)[C@@H](C(=O)NCc3ccc(C(C)C)nc3)C2)sc1C(=O)O
InChIInChI=1S/C26H28F3N5O6S2/c1-15(2)20-9-4-17(12-30-20)13-31-23(35)21-14-33(25-32-16(3)22(41-25)24(36)37)10-11-34(21)42(38,39)19-7-5-18(6-8-19)40-26(27,28)29/h4-9,12,15,21H,10-11,13-14H2,1-3H3,(H,31,35)(H,36,37)/t21-/m1/s1
InChIKeyAUGDCDUGDGUZNK-OAQYLSRUSA-N
XLogP3.76
TPSA142.03 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.67
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(3R)-3-[(6-propan-2-yl-3-pyridinyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-methyl-2-[(3R)-3-[(6-propan-2-yl-3-pyridinyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylic acid (CID 25056061) is 4-methyl-2-[(3R)-3-[(6-propan-2-yl-3-pyridinyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-methyl-2-[(3R)-3-[(6-propan-2-yl-3-pyridinyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-methyl-2-[(3R)-3-[(6-propan-2-yl-3-pyridinyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylic acid is Cc1nc(N2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)[C@@H](C(=O)NCc3ccc(C(C)C)nc3)C2)sc1C(=O)O.
What is the InChIKey of 4-methyl-2-[(3R)-3-[(6-propan-2-yl-3-pyridinyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is AUGDCDUGDGUZNK-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H28F3N5O6S2/c1-15(2)20-9-4-17(12-30-20)13-31-23(35)21-14-33(25-32-16(3)22(41-25)24(36)37)10-11-34(21)42(38,39)19-7-5-18(6-8-19)40-26(27,28)29/h4-9,12,15,21H,10-11,13-14H2,1-3H3,(H,31,35)(H,36,37)/t21-/m1/s1.
What are the key properties of 4-methyl-2-[(3R)-3-[(6-propan-2-yl-3-pyridinyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylic acid?
4-methyl-2-[(3R)-3-[(6-propan-2-yl-3-pyridinyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 627.67 g/mol, XLogP of 3.76, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(3R)-3-[(6-propan-2-yl-3-pyridinyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 25056061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).