(4R)-4-[[(2R,4S)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]methyl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide

C22H25F3N6O3S2 — CID 145285167

IUPAC(4R)-4-[[(2R,4S)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]methyl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
SMILESCn1nccc1[C@H]1C[C@@H](C(F)(F)F)CCN1C[C@@H]1CCOc2cc(S(=O)(=O)Nc3ncns3)ccc21
InChIInChI=1S/C22H25F3N6O3S2/c1-30-18(4-7-27-30)19-10-15(22(23,24)25)5-8-31(19)12-14-6-9-34-20-11-16(2-3-17(14)20)36(32,33)29-21-26-13-28-35-21/h2-4,7,11,13-15,19H,5-6,8-10,12H2,1H3,(H,26,28,29)/t14-,15-,19+/m0/s1
InChIKeyJABSANLVPOCQLQ-YZVOILCLSA-N
MW542.61 g/mol
LogP3.95
Rot. Bonds6

About (4R)-4-[[(2R,4S)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]methyl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide

(4R)-4-[[(2R,4S)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]methyl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide (PubChem CID 145285167) has the molecular formula C22H25F3N6O3S2 and a molecular weight of 542.61 g/mol. Its IUPAC name is (4R)-4-[[(2R,4S)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]methyl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide.

Molecular Properties

Compound Name(4R)-4-[[(2R,4S)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]methyl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
PubChem CID145285167
Molecular FormulaC22H25F3N6O3S2
Molecular Weight542.61 g/mol
Exact Mass542.14
IUPAC Name(4R)-4-[[(2R,4S)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]methyl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
SMILESCn1nccc1[C@H]1C[C@@H](C(F)(F)F)CCN1C[C@@H]1CCOc2cc(S(=O)(=O)Nc3ncns3)ccc21
InChIInChI=1S/C22H25F3N6O3S2/c1-30-18(4-7-27-30)19-10-15(22(23,24)25)5-8-31(19)12-14-6-9-34-20-11-16(2-3-17(14)20)36(32,33)29-21-26-13-28-35-21/h2-4,7,11,13-15,19H,5-6,8-10,12H2,1H3,(H,26,28,29)/t14-,15-,19+/m0/s1
InChIKeyJABSANLVPOCQLQ-YZVOILCLSA-N
XLogP3.95
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.61
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (4R)-4-[[(2R,4S)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]methyl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide with MolForge

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Related Compounds

3-Cyano-4-[2-[2-(1-Ethylazetidin-3-Yl)pyrazol-3-Yl]-4-(Trifluoromethyl)phenoxy]-~{n}-(1,2,4-Thiadiazol-5-Yl)benzenesulfonamide
CID 46841936
(4S)-6-fluoro-4-[(2R,4S)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide
CID 155518443
(4S)-6-fluoro-4-[(2R,4S)-2-(1H-pyrazol-5-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide
CID 155529277
(4S)-6-fluoro-4-[(2R,4S)-2-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide
CID 155536553
(4R)-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
CID 156022265
2,5-difluoro-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 71719316
2,5-Difluoro-4-{[(1S*,2R*)-2-(1-methyl-1H-pyrazol-5-yl)cyclohexyl]oxy}-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 89963239
2,5-Difluoro-4-{[(1S*,2R*)-2-(1-methyl-1H-pyrazol-5-yl)cyclopentyl]oxy}-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 89963634
4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
CID 118418233
US10239869, Example 8
CID 126668464
US10239869, Example 16
CID 126668795
US10239869, Example 10
CID 126668879

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[[(2R,4S)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]methyl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide?
The IUPAC name of (4R)-4-[[(2R,4S)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]methyl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide (CID 145285167) is (4R)-4-[[(2R,4S)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]methyl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide.
What is the SMILES notation for (4R)-4-[[(2R,4S)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]methyl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide?
The canonical SMILES for (4R)-4-[[(2R,4S)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]methyl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide is Cn1nccc1[C@H]1C[C@@H](C(F)(F)F)CCN1C[C@@H]1CCOc2cc(S(=O)(=O)Nc3ncns3)ccc21.
What is the InChIKey of (4R)-4-[[(2R,4S)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]methyl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide?
The InChIKey is JABSANLVPOCQLQ-YZVOILCLSA-N. The full InChI is InChI=1S/C22H25F3N6O3S2/c1-30-18(4-7-27-30)19-10-15(22(23,24)25)5-8-31(19)12-14-6-9-34-20-11-16(2-3-17(14)20)36(32,33)29-21-26-13-28-35-21/h2-4,7,11,13-15,19H,5-6,8-10,12H2,1H3,(H,26,28,29)/t14-,15-,19+/m0/s1.
What are the key properties of (4R)-4-[[(2R,4S)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]methyl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide?
(4R)-4-[[(2R,4S)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]methyl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide has a molecular weight of 542.61 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[[(2R,4S)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]methyl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide is sourced from PubChem (CID 145285167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).