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

C26H29ClF3N3O3S2 — CID 158606020

IUPAC(4R)-2,2-dimethyl-4-[2-piperidin-4-yl-4-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)-3,4-dihydrochromene-7-sulfonamide;hydrochloride
SMILESCC1(C)C[C@H](c2ccc(C(F)(F)F)cc2C2CCNCC2)c2ccc(S(=O)(=O)Nc3nccs3)cc2O1.Cl
InChIInChI=1S/C26H28F3N3O3S2.ClH/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);1H/t22-;/m1./s1
InChIKeyACDAYFCOWDWEQO-VZYDHVRKSA-N
MW588.12 g/mol
LogP6.54
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;hydrochloride

(4R)-2,2-dimethyl-4-[2-piperidin-4-yl-4-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)-3,4-dihydrochromene-7-sulfonamide;hydrochloride (PubChem CID 158606020) has the molecular formula C26H29ClF3N3O3S2 and a molecular weight of 588.12 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;hydrochloride.

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;hydrochloride
PubChem CID158606020
Molecular FormulaC26H29ClF3N3O3S2
Molecular Weight588.12 g/mol
Exact Mass587.13
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;hydrochloride
SMILESCC1(C)C[C@H](c2ccc(C(F)(F)F)cc2C2CCNCC2)c2ccc(S(=O)(=O)Nc3nccs3)cc2O1.Cl
InChIInChI=1S/C26H28F3N3O3S2.ClH/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);1H/t22-;/m1./s1
InChIKeyACDAYFCOWDWEQO-VZYDHVRKSA-N
XLogP6.54
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.12
LogP ≤ 56.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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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;hydrochloride?
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;hydrochloride (CID 158606020) is (4R)-2,2-dimethyl-4-[2-piperidin-4-yl-4-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)-3,4-dihydrochromene-7-sulfonamide;hydrochloride.
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;hydrochloride?
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;hydrochloride is CC1(C)C[C@H](c2ccc(C(F)(F)F)cc2C2CCNCC2)c2ccc(S(=O)(=O)Nc3nccs3)cc2O1.Cl.
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;hydrochloride?
The InChIKey is ACDAYFCOWDWEQO-VZYDHVRKSA-N. The full InChI is InChI=1S/C26H28F3N3O3S2.ClH/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);1H/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;hydrochloride?
(4R)-2,2-dimethyl-4-[2-piperidin-4-yl-4-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)-3,4-dihydrochromene-7-sulfonamide;hydrochloride has a molecular weight of 588.12 g/mol, XLogP of 6.54, 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;hydrochloride is sourced from PubChem (CID 158606020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).