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

C21H21F4N5O3S2 — CID 135284353

IUPAC(4R)-6-fluoro-4-[(2R,4R)-2-(1H-pyrazol-4-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@H](N1CC[C@@H](C(F)(F)F)C[C@@H]1c1cn[nH]c1)CCO2
InChIInChI=1S/C21H21F4N5O3S2/c22-15-8-14-16(30-4-1-13(21(23,24)25)7-17(30)12-10-27-28-11-12)2-5-33-18(14)9-19(15)35(31,32)29-20-26-3-6-34-20/h3,6,8-11,13,16-17H,1-2,4-5,7H2,(H,26,29)(H,27,28)/t13-,16-,17-/m1/s1
InChIKeyDUOKCOGPNIRJFD-KBRIMQKVSA-N
MW531.56 g/mol
LogP4.65
Rot. Bonds5

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

(4R)-6-fluoro-4-[(2R,4R)-2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide (PubChem CID 135284353) has the molecular formula C21H21F4N5O3S2 and a molecular weight of 531.56 g/mol. Its IUPAC name is (4R)-6-fluoro-4-[(2R,4R)-2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide.

Molecular Properties

Compound Name(4R)-6-fluoro-4-[(2R,4R)-2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
PubChem CID135284353
Molecular FormulaC21H21F4N5O3S2
Molecular Weight531.56 g/mol
Exact Mass531.10
IUPAC Name(4R)-6-fluoro-4-[(2R,4R)-2-(1H-pyrazol-4-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@H](N1CC[C@@H](C(F)(F)F)C[C@@H]1c1cn[nH]c1)CCO2
InChIInChI=1S/C21H21F4N5O3S2/c22-15-8-14-16(30-4-1-13(21(23,24)25)7-17(30)12-10-27-28-11-12)2-5-33-18(14)9-19(15)35(31,32)29-20-26-3-6-34-20/h3,6,8-11,13,16-17H,1-2,4-5,7H2,(H,26,29)(H,27,28)/t13-,16-,17-/m1/s1
InChIKeyDUOKCOGPNIRJFD-KBRIMQKVSA-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 (4R)-6-fluoro-4-[(2R,4R)-2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide?
The IUPAC name of (4R)-6-fluoro-4-[(2R,4R)-2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide (CID 135284353) is (4R)-6-fluoro-4-[(2R,4R)-2-(1H-pyrazol-4-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 (4R)-6-fluoro-4-[(2R,4R)-2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide?
The canonical SMILES for (4R)-6-fluoro-4-[(2R,4R)-2-(1H-pyrazol-4-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@H](N1CC[C@@H](C(F)(F)F)C[C@@H]1c1cn[nH]c1)CCO2.
What is the InChIKey of (4R)-6-fluoro-4-[(2R,4R)-2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide?
The InChIKey is DUOKCOGPNIRJFD-KBRIMQKVSA-N. The full InChI is InChI=1S/C21H21F4N5O3S2/c22-15-8-14-16(30-4-1-13(21(23,24)25)7-17(30)12-10-27-28-11-12)2-5-33-18(14)9-19(15)35(31,32)29-20-26-3-6-34-20/h3,6,8-11,13,16-17H,1-2,4-5,7H2,(H,26,29)(H,27,28)/t13-,16-,17-/m1/s1.
What are the key properties of (4R)-6-fluoro-4-[(2R,4R)-2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide?
(4R)-6-fluoro-4-[(2R,4R)-2-(1H-pyrazol-4-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 (4R)-6-fluoro-4-[(2R,4R)-2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide is sourced from PubChem (CID 135284353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).