(4R)-2,2-dimethyl-4-[2-piperidin-4-yl-4-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)-3,4-dihydrochromene-7-sulfonamide

C26H28F3N3O3S2 — CID 129133019

IUPAC(4R)-2,2-dimethyl-4-[2-piperidin-4-yl-4-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)-3,4-dihydrochromene-7-sulfonamide
SMILESCC1(C)C[C@H](c2ccc(C(F)(F)F)cc2C2CCNCC2)c2ccc(S(=O)(=O)Nc3nccs3)cc2O1
InChIInChI=1S/C26H28F3N3O3S2/c1-25(2)15-22(19-5-3-17(26(27,28)29)13-21(19)16-7-9-30-10-8-16)20-6-4-18(14-23(20)35-25)37(33,34)32-24-31-11-12-36-24/h3-6,11-14,16,22,30H,7-10,15H2,1-2H3,(H,31,32)/t22-/m1/s1
InChIKeyHWFRHWRZZKSEKC-JOCHJYFZSA-N
MW551.66 g/mol
LogP6.12
Rot. Bonds5

About (4R)-2,2-dimethyl-4-[2-piperidin-4-yl-4-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)-3,4-dihydrochromene-7-sulfonamide

(4R)-2,2-dimethyl-4-[2-piperidin-4-yl-4-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)-3,4-dihydrochromene-7-sulfonamide (PubChem CID 129133019) has the molecular formula C26H28F3N3O3S2 and a molecular weight of 551.66 g/mol. Its IUPAC name is (4R)-2,2-dimethyl-4-[2-piperidin-4-yl-4-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)-3,4-dihydrochromene-7-sulfonamide.

Molecular Properties

Compound Name(4R)-2,2-dimethyl-4-[2-piperidin-4-yl-4-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)-3,4-dihydrochromene-7-sulfonamide
PubChem CID129133019
Molecular FormulaC26H28F3N3O3S2
Molecular Weight551.66 g/mol
Exact Mass551.15
IUPAC Name(4R)-2,2-dimethyl-4-[2-piperidin-4-yl-4-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)-3,4-dihydrochromene-7-sulfonamide
SMILESCC1(C)C[C@H](c2ccc(C(F)(F)F)cc2C2CCNCC2)c2ccc(S(=O)(=O)Nc3nccs3)cc2O1
InChIInChI=1S/C26H28F3N3O3S2/c1-25(2)15-22(19-5-3-17(26(27,28)29)13-21(19)16-7-9-30-10-8-16)20-6-4-18(14-23(20)35-25)37(33,34)32-24-31-11-12-36-24/h3-6,11-14,16,22,30H,7-10,15H2,1-2H3,(H,31,32)/t22-/m1/s1
InChIKeyHWFRHWRZZKSEKC-JOCHJYFZSA-N
XLogP6.12
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.66
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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;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
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
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
(5R)-5-[2-piperidin-4-yl-4-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-2-yl)-5,6,7,8-tetrahydronaphthalene-2-sulfonamide;(5S)-5-[2-piperidin-4-yl-4-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-2-yl)-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 158881510
4-[2-(1-chloropiperidin-4-yl)-4-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
CID 129141474
molecular hydrogen;4-(2-oxopyrrolidin-1-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-(trifluoromethyl)phenyl]piperidine
CID 160691780
(4R)-4-[2-(2-methyl-1,3-thiazol-4-yl)-4-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
CID 129115202
(4R)-4-[2-(4-cyclopropyltriazol-1-yl)-4-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
CID 118418223

Frequently Asked Questions

What is the IUPAC name of (4R)-2,2-dimethyl-4-[2-piperidin-4-yl-4-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)-3,4-dihydrochromene-7-sulfonamide?
The IUPAC name of (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) is (4R)-2,2-dimethyl-4-[2-piperidin-4-yl-4-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)-3,4-dihydrochromene-7-sulfonamide.
What is the SMILES notation for (4R)-2,2-dimethyl-4-[2-piperidin-4-yl-4-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)-3,4-dihydrochromene-7-sulfonamide?
The canonical SMILES for (4R)-2,2-dimethyl-4-[2-piperidin-4-yl-4-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)-3,4-dihydrochromene-7-sulfonamide is CC1(C)C[C@H](c2ccc(C(F)(F)F)cc2C2CCNCC2)c2ccc(S(=O)(=O)Nc3nccs3)cc2O1.
What is the InChIKey of (4R)-2,2-dimethyl-4-[2-piperidin-4-yl-4-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)-3,4-dihydrochromene-7-sulfonamide?
The InChIKey is HWFRHWRZZKSEKC-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H28F3N3O3S2/c1-25(2)15-22(19-5-3-17(26(27,28)29)13-21(19)16-7-9-30-10-8-16)20-6-4-18(14-23(20)35-25)37(33,34)32-24-31-11-12-36-24/h3-6,11-14,16,22,30H,7-10,15H2,1-2H3,(H,31,32)/t22-/m1/s1.
What are the key properties of (4R)-2,2-dimethyl-4-[2-piperidin-4-yl-4-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)-3,4-dihydrochromene-7-sulfonamide?
(4R)-2,2-dimethyl-4-[2-piperidin-4-yl-4-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)-3,4-dihydrochromene-7-sulfonamide has a molecular weight of 551.66 g/mol, XLogP of 6.12, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2,2-dimethyl-4-[2-piperidin-4-yl-4-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)-3,4-dihydrochromene-7-sulfonamide is sourced from PubChem (CID 129133019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).