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

C27H27F5N4O6S2 — CID 67409669

IUPAC2-[3-[[4-(1,1-difluoropropyl)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCCC(F)(F)c1ccc(CNC(=O)C2CN(c3nc(C)c(C(=O)O)s3)CCN2S(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C27H27F5N4O6S2/c1-3-26(28,29)18-6-4-17(5-7-18)14-33-23(37)21-15-35(25-34-16(2)22(43-25)24(38)39)12-13-36(21)44(40,41)20-10-8-19(9-11-20)42-27(30,31)32/h4-11,21H,3,12-15H2,1-2H3,(H,33,37)(H,38,39)
InChIKeyFOPRRFXBGCOSSR-UHFFFAOYSA-N
MW662.66 g/mol
LogP4.75
Rot. Bonds10

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

2-[3-[[4-(1,1-difluoropropyl)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 67409669) has the molecular formula C27H27F5N4O6S2 and a molecular weight of 662.66 g/mol. Its IUPAC name is 2-[3-[[4-(1,1-difluoropropyl)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[3-[[4-(1,1-difluoropropyl)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID67409669
Molecular FormulaC27H27F5N4O6S2
Molecular Weight662.66 g/mol
Exact Mass662.13
IUPAC Name2-[3-[[4-(1,1-difluoropropyl)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCCC(F)(F)c1ccc(CNC(=O)C2CN(c3nc(C)c(C(=O)O)s3)CCN2S(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C27H27F5N4O6S2/c1-3-26(28,29)18-6-4-17(5-7-18)14-33-23(37)21-15-35(25-34-16(2)22(43-25)24(38)39)12-13-36(21)44(40,41)20-10-8-19(9-11-20)42-27(30,31)32/h4-11,21H,3,12-15H2,1-2H3,(H,33,37)(H,38,39)
InChIKeyFOPRRFXBGCOSSR-UHFFFAOYSA-N
XLogP4.75
TPSA129.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500662.66
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-methyl-2-[3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylic acid
CID 67411113
2-[(3R)-3-[[4-(diethylamino)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 67407915
ethyl 4-amino-2-[3-[(4-tert-butylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylate
CID 67409316
2-[(3S)-3-[2-[(4-tert-butylphenyl)methylamino]-2-oxoethyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 162554731
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
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
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
(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
(2R)-N-[[4-(1,1-difluoropropyl)phenyl]methyl]-4-[5-(hydroxymethyl)pyrazin-2-yl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide
CID 67409522
(2R)-N-[[4-(1,1-difluoropropyl)phenyl]methyl]-4-(1,6-naphthyridin-2-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide
CID 67410774
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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-(1,1-difluoropropyl)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 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) is 2-[3-[[4-(1,1-difluoropropyl)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[3-[[4-(1,1-difluoropropyl)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[3-[[4-(1,1-difluoropropyl)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid is CCC(F)(F)c1ccc(CNC(=O)C2CN(c3nc(C)c(C(=O)O)s3)CCN2S(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of 2-[3-[[4-(1,1-difluoropropyl)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is FOPRRFXBGCOSSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F5N4O6S2/c1-3-26(28,29)18-6-4-17(5-7-18)14-33-23(37)21-15-35(25-34-16(2)22(43-25)24(38)39)12-13-36(21)44(40,41)20-10-8-19(9-11-20)42-27(30,31)32/h4-11,21H,3,12-15H2,1-2H3,(H,33,37)(H,38,39).
What are the key properties of 2-[3-[[4-(1,1-difluoropropyl)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?
2-[3-[[4-(1,1-difluoropropyl)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 662.66 g/mol, XLogP of 4.75, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[4-(1,1-difluoropropyl)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 67409669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).