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

C27H27F3N4O6S2 — CID 67407646

IUPAC2-[(3R)-3-[(4-cyclopropylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(N2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)[C@@H](C(=O)NCc3ccc(C4CC4)cc3)C2)sc1C(=O)O
InChIInChI=1S/C27H27F3N4O6S2/c1-16-23(25(36)37)41-26(32-16)33-12-13-34(42(38,39)21-10-8-20(9-11-21)40-27(28,29)30)22(15-33)24(35)31-14-17-2-4-18(5-3-17)19-6-7-19/h2-5,8-11,19,22H,6-7,12-15H2,1H3,(H,31,35)(H,36,37)/t22-/m1/s1
InChIKeyCCKOJSDRBRSZDG-JOCHJYFZSA-N
MW624.66 g/mol
LogP4.12
Rot. Bonds9

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

2-[(3R)-3-[(4-cyclopropylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 67407646) has the molecular formula C27H27F3N4O6S2 and a molecular weight of 624.66 g/mol. Its IUPAC name is 2-[(3R)-3-[(4-cyclopropylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(3R)-3-[(4-cyclopropylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID67407646
Molecular FormulaC27H27F3N4O6S2
Molecular Weight624.66 g/mol
Exact Mass624.13
IUPAC Name2-[(3R)-3-[(4-cyclopropylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(N2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)[C@@H](C(=O)NCc3ccc(C4CC4)cc3)C2)sc1C(=O)O
InChIInChI=1S/C27H27F3N4O6S2/c1-16-23(25(36)37)41-26(32-16)33-12-13-34(42(38,39)21-10-8-20(9-11-21)40-27(28,29)30)22(15-33)24(35)31-14-17-2-4-18(5-3-17)19-6-7-19/h2-5,8-11,19,22H,6-7,12-15H2,1H3,(H,31,35)(H,36,37)/t22-/m1/s1
InChIKeyCCKOJSDRBRSZDG-JOCHJYFZSA-N
XLogP4.12
TPSA129.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.66
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-[(4-cyclopropylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[(3R)-3-[(4-cyclopropylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid (CID 67407646) is 2-[(3R)-3-[(4-cyclopropylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[(3R)-3-[(4-cyclopropylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[(3R)-3-[(4-cyclopropylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid is Cc1nc(N2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)[C@@H](C(=O)NCc3ccc(C4CC4)cc3)C2)sc1C(=O)O.
What is the InChIKey of 2-[(3R)-3-[(4-cyclopropylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is CCKOJSDRBRSZDG-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H27F3N4O6S2/c1-16-23(25(36)37)41-26(32-16)33-12-13-34(42(38,39)21-10-8-20(9-11-21)40-27(28,29)30)22(15-33)24(35)31-14-17-2-4-18(5-3-17)19-6-7-19/h2-5,8-11,19,22H,6-7,12-15H2,1H3,(H,31,35)(H,36,37)/t22-/m1/s1.
What are the key properties of 2-[(3R)-3-[(4-cyclopropylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?
2-[(3R)-3-[(4-cyclopropylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 624.66 g/mol, XLogP of 4.12, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-[(4-cyclopropylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 67407646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).