(4S)-4-[(2R,4R)-2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide

C24H26F4N4O3S2 — CID 155148138

IUPAC(4S)-4-[(2R,4R)-2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
SMILESC=C(/C=C\C(F)=C/C)[C@H]1C[C@H](C(F)(F)F)CCN1[C@H]1CCOc2cc(S(=O)(=O)Nc3ncns3)ccc21
InChIInChI=1S/C24H26F4N4O3S2/c1-3-17(25)5-4-15(2)21-12-16(24(26,27)28)8-10-32(21)20-9-11-35-22-13-18(6-7-19(20)22)37(33,34)31-23-29-14-30-36-23/h3-7,13-14,16,20-21H,2,8-12H2,1H3,(H,29,30,31)/b5-4-,17-3+/t16-,20+,21-/m1/s1
InChIKeyWPIOBICXNMMONB-OZEGRVMUSA-N
MW558.62 g/mol
LogP5.79
Rot. Bonds7

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

(4S)-4-[(2R,4R)-2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide (PubChem CID 155148138) has the molecular formula C24H26F4N4O3S2 and a molecular weight of 558.62 g/mol. Its IUPAC name is (4S)-4-[(2R,4R)-2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide.

Molecular Properties

Compound Name(4S)-4-[(2R,4R)-2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
PubChem CID155148138
Molecular FormulaC24H26F4N4O3S2
Molecular Weight558.62 g/mol
Exact Mass558.14
IUPAC Name(4S)-4-[(2R,4R)-2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
SMILESC=C(/C=C\C(F)=C/C)[C@H]1C[C@H](C(F)(F)F)CCN1[C@H]1CCOc2cc(S(=O)(=O)Nc3ncns3)ccc21
InChIInChI=1S/C24H26F4N4O3S2/c1-3-17(25)5-4-15(2)21-12-16(24(26,27)28)8-10-32(21)20-9-11-35-22-13-18(6-7-19(20)22)37(33,34)31-23-29-14-30-36-23/h3-7,13-14,16,20-21H,2,8-12H2,1H3,(H,29,30,31)/b5-4-,17-3+/t16-,20+,21-/m1/s1
InChIKeyWPIOBICXNMMONB-OZEGRVMUSA-N
XLogP5.79
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.62
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(2R,4R)-2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide?
The IUPAC name of (4S)-4-[(2R,4R)-2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide (CID 155148138) is (4S)-4-[(2R,4R)-2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide.
What is the SMILES notation for (4S)-4-[(2R,4R)-2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide?
The canonical SMILES for (4S)-4-[(2R,4R)-2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide is C=C(/C=C\C(F)=C/C)[C@H]1C[C@H](C(F)(F)F)CCN1[C@H]1CCOc2cc(S(=O)(=O)Nc3ncns3)ccc21.
What is the InChIKey of (4S)-4-[(2R,4R)-2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide?
The InChIKey is WPIOBICXNMMONB-OZEGRVMUSA-N. The full InChI is InChI=1S/C24H26F4N4O3S2/c1-3-17(25)5-4-15(2)21-12-16(24(26,27)28)8-10-32(21)20-9-11-35-22-13-18(6-7-19(20)22)37(33,34)31-23-29-14-30-36-23/h3-7,13-14,16,20-21H,2,8-12H2,1H3,(H,29,30,31)/b5-4-,17-3+/t16-,20+,21-/m1/s1.
What are the key properties of (4S)-4-[(2R,4R)-2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide?
(4S)-4-[(2R,4R)-2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide has a molecular weight of 558.62 g/mol, XLogP of 5.79, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(2R,4R)-2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide is sourced from PubChem (CID 155148138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).