4-[2-[2,2-dimethyl-7-(1,3,4-thiadiazol-2-ylsulfamoyl)-3,4-dihydrochromen-4-yl]-5-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid

C26H27F3N4O5S2 — CID 118418193

IUPAC4-[2-[2,2-dimethyl-7-(1,3,4-thiadiazol-2-ylsulfamoyl)-3,4-dihydrochromen-4-yl]-5-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid
SMILESCC1(C)CC(c2ccc(C(F)(F)F)cc2C2CCN(C(=O)O)CC2)c2ccc(S(=O)(=O)Nc3nncs3)cc2O1
InChIInChI=1S/C26H27F3N4O5S2/c1-25(2)13-21(19-6-4-17(12-22(19)38-25)40(36,37)32-23-31-30-14-39-23)18-5-3-16(26(27,28)29)11-20(18)15-7-9-33(10-8-15)24(34)35/h3-6,11-12,14-15,21H,7-10,13H2,1-2H3,(H,31,32)(H,34,35)
InChIKeyOUMDFIHIQDCCTG-UHFFFAOYSA-N
MW596.65 g/mol
LogP5.91
Rot. Bonds5

About 4-[2-[2,2-dimethyl-7-(1,3,4-thiadiazol-2-ylsulfamoyl)-3,4-dihydrochromen-4-yl]-5-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid

4-[2-[2,2-dimethyl-7-(1,3,4-thiadiazol-2-ylsulfamoyl)-3,4-dihydrochromen-4-yl]-5-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid (PubChem CID 118418193) has the molecular formula C26H27F3N4O5S2 and a molecular weight of 596.65 g/mol. Its IUPAC name is 4-[2-[2,2-dimethyl-7-(1,3,4-thiadiazol-2-ylsulfamoyl)-3,4-dihydrochromen-4-yl]-5-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-[2,2-dimethyl-7-(1,3,4-thiadiazol-2-ylsulfamoyl)-3,4-dihydrochromen-4-yl]-5-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid
PubChem CID118418193
Molecular FormulaC26H27F3N4O5S2
Molecular Weight596.65 g/mol
Exact Mass596.14
IUPAC Name4-[2-[2,2-dimethyl-7-(1,3,4-thiadiazol-2-ylsulfamoyl)-3,4-dihydrochromen-4-yl]-5-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid
SMILESCC1(C)CC(c2ccc(C(F)(F)F)cc2C2CCN(C(=O)O)CC2)c2ccc(S(=O)(=O)Nc3nncs3)cc2O1
InChIInChI=1S/C26H27F3N4O5S2/c1-25(2)13-21(19-6-4-17(12-22(19)38-25)40(36,37)32-23-31-30-14-39-23)18-5-3-16(26(27,28)29)11-20(18)15-7-9-33(10-8-15)24(34)35/h3-6,11-12,14-15,21H,7-10,13H2,1-2H3,(H,31,32)(H,34,35)
InChIKeyOUMDFIHIQDCCTG-UHFFFAOYSA-N
XLogP5.91
TPSA121.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.65
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(4R)-2,2-dimethyl-4-[2-piperidin-4-yl-4-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)-3,4-dihydrochromene-7-sulfonamide
CID 129133019
(4R)-2,2-dimethyl-4-[2-piperidin-4-yl-4-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)-3,4-dihydrochromene-7-sulfonamide;hydrochloride
CID 158606020
(4S)-2,2-dimethyl-4-[2-piperidin-4-yl-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydrochromene-7-sulfonamide
CID 129133011
(4R)-2,2-dimethyl-4-[2-piperidin-4-yl-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydrochromene-7-sulfonamide
CID 129133013
2,2-dimethyl-4-[2-piperidin-4-yl-4-(trifluoromethyl)phenyl]-3,4-dihydrochromene-7-thiol
CID 144937190
4-[2-cyano-4-(trifluoromethyl)phenoxy]-2,2-dimethyl-N-(1,3-thiazol-2-yl)-3,4-dihydrochromene-7-sulfonamide
CID 123926444
2,2-dimethyl-4-[2-pyrazol-1-yl-4-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-2-yl)-3,4-dihydrochromene-7-sulfonamide
CID 118418272
4-[2-(1-chloropiperidin-4-yl)-4-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
CID 129141474
1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3,4-dihydrochromen-4-yl]phenyl]azetidine-3-carboxylic acid
CID 118325036
1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3,4-dihydrochromen-4-yl]phenyl]azetidine
CID 151141051
4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-N-(5-methyl-2-pyridinyl)-3,4-dihydro-2H-chromene-7-sulfonamide
CID 135184675
(4R)-4-[2-propyl-4-(trifluoromethyl)phenyl]-N-pyridazin-3-yl-3,4-dihydro-2H-chromene-7-sulfonamide
CID 126668384

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2,2-dimethyl-7-(1,3,4-thiadiazol-2-ylsulfamoyl)-3,4-dihydrochromen-4-yl]-5-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[2-[2,2-dimethyl-7-(1,3,4-thiadiazol-2-ylsulfamoyl)-3,4-dihydrochromen-4-yl]-5-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid (CID 118418193) is 4-[2-[2,2-dimethyl-7-(1,3,4-thiadiazol-2-ylsulfamoyl)-3,4-dihydrochromen-4-yl]-5-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[2-[2,2-dimethyl-7-(1,3,4-thiadiazol-2-ylsulfamoyl)-3,4-dihydrochromen-4-yl]-5-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[2-[2,2-dimethyl-7-(1,3,4-thiadiazol-2-ylsulfamoyl)-3,4-dihydrochromen-4-yl]-5-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid is CC1(C)CC(c2ccc(C(F)(F)F)cc2C2CCN(C(=O)O)CC2)c2ccc(S(=O)(=O)Nc3nncs3)cc2O1.
What is the InChIKey of 4-[2-[2,2-dimethyl-7-(1,3,4-thiadiazol-2-ylsulfamoyl)-3,4-dihydrochromen-4-yl]-5-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid?
The InChIKey is OUMDFIHIQDCCTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N4O5S2/c1-25(2)13-21(19-6-4-17(12-22(19)38-25)40(36,37)32-23-31-30-14-39-23)18-5-3-16(26(27,28)29)11-20(18)15-7-9-33(10-8-15)24(34)35/h3-6,11-12,14-15,21H,7-10,13H2,1-2H3,(H,31,32)(H,34,35).
What are the key properties of 4-[2-[2,2-dimethyl-7-(1,3,4-thiadiazol-2-ylsulfamoyl)-3,4-dihydrochromen-4-yl]-5-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid?
4-[2-[2,2-dimethyl-7-(1,3,4-thiadiazol-2-ylsulfamoyl)-3,4-dihydrochromen-4-yl]-5-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid has a molecular weight of 596.65 g/mol, XLogP of 5.91, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2,2-dimethyl-7-(1,3,4-thiadiazol-2-ylsulfamoyl)-3,4-dihydrochromen-4-yl]-5-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 118418193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).