6-fluoro-4-[(2S,4R)-2-(1H-pyrazol-5-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide

C21H21F4N5O3S2 — CID 135284146

IUPAC6-fluoro-4-[(2S,4R)-2-(1H-pyrazol-5-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
SMILESO=S(=O)(Nc1nccs1)c1cc2c(cc1F)C(N1CC[C@@H](C(F)(F)F)C[C@H]1c1ccn[nH]1)CCO2
InChIInChI=1S/C21H21F4N5O3S2/c22-14-10-13-16(30-6-2-12(21(23,24)25)9-17(30)15-1-4-27-28-15)3-7-33-18(13)11-19(14)35(31,32)29-20-26-5-8-34-20/h1,4-5,8,10-12,16-17H,2-3,6-7,9H2,(H,26,29)(H,27,28)/t12-,16?,17+/m1/s1
InChIKeyVZBHDNMAVCUGGW-PWBPUHETSA-N
MW531.56 g/mol
LogP4.65
Rot. Bonds5

About 6-fluoro-4-[(2S,4R)-2-(1H-pyrazol-5-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide

6-fluoro-4-[(2S,4R)-2-(1H-pyrazol-5-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide (PubChem CID 135284146) has the molecular formula C21H21F4N5O3S2 and a molecular weight of 531.56 g/mol. Its IUPAC name is 6-fluoro-4-[(2S,4R)-2-(1H-pyrazol-5-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide.

Molecular Properties

Compound Name6-fluoro-4-[(2S,4R)-2-(1H-pyrazol-5-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
PubChem CID135284146
Molecular FormulaC21H21F4N5O3S2
Molecular Weight531.56 g/mol
Exact Mass531.10
IUPAC Name6-fluoro-4-[(2S,4R)-2-(1H-pyrazol-5-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
SMILESO=S(=O)(Nc1nccs1)c1cc2c(cc1F)C(N1CC[C@@H](C(F)(F)F)C[C@H]1c1ccn[nH]1)CCO2
InChIInChI=1S/C21H21F4N5O3S2/c22-14-10-13-16(30-6-2-12(21(23,24)25)9-17(30)15-1-4-27-28-15)3-7-33-18(13)11-19(14)35(31,32)29-20-26-5-8-34-20/h1,4-5,8,10-12,16-17H,2-3,6-7,9H2,(H,26,29)(H,27,28)/t12-,16?,17+/m1/s1
InChIKeyVZBHDNMAVCUGGW-PWBPUHETSA-N
XLogP4.65
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.56
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-4-[(2S,4R)-2-(1H-pyrazol-5-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide?
The IUPAC name of 6-fluoro-4-[(2S,4R)-2-(1H-pyrazol-5-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide (CID 135284146) is 6-fluoro-4-[(2S,4R)-2-(1H-pyrazol-5-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide.
What is the SMILES notation for 6-fluoro-4-[(2S,4R)-2-(1H-pyrazol-5-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide?
The canonical SMILES for 6-fluoro-4-[(2S,4R)-2-(1H-pyrazol-5-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide is O=S(=O)(Nc1nccs1)c1cc2c(cc1F)C(N1CC[C@@H](C(F)(F)F)C[C@H]1c1ccn[nH]1)CCO2.
What is the InChIKey of 6-fluoro-4-[(2S,4R)-2-(1H-pyrazol-5-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide?
The InChIKey is VZBHDNMAVCUGGW-PWBPUHETSA-N. The full InChI is InChI=1S/C21H21F4N5O3S2/c22-14-10-13-16(30-6-2-12(21(23,24)25)9-17(30)15-1-4-27-28-15)3-7-33-18(13)11-19(14)35(31,32)29-20-26-5-8-34-20/h1,4-5,8,10-12,16-17H,2-3,6-7,9H2,(H,26,29)(H,27,28)/t12-,16?,17+/m1/s1.
What are the key properties of 6-fluoro-4-[(2S,4R)-2-(1H-pyrazol-5-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide?
6-fluoro-4-[(2S,4R)-2-(1H-pyrazol-5-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide has a molecular weight of 531.56 g/mol, XLogP of 4.65, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-4-[(2S,4R)-2-(1H-pyrazol-5-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide is sourced from PubChem (CID 135284146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).