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

C24H22F3N3O4S2 — CID 127030665

IUPAC(4R)-4-[2-(1,2,3,6-tetrahydropyridin-4-yl)-4-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
SMILESO=S(=O)(Nc1nccs1)c1ccc2c(c1)OCC[C@H]2Oc1ccc(C(F)(F)F)cc1C1=CCNCC1
InChIInChI=1S/C24H22F3N3O4S2/c25-24(26,27)16-1-4-20(19(13-16)15-5-8-28-9-6-15)34-21-7-11-33-22-14-17(2-3-18(21)22)36(31,32)30-23-29-10-12-35-23/h1-5,10,12-14,21,28H,6-9,11H2,(H,29,30)/t21-/m1/s1
InChIKeyKGEQIACBWYVPHG-OAQYLSRUSA-N
MW537.59 g/mol
LogP5.24
Rot. Bonds6

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

(4R)-4-[2-(1,2,3,6-tetrahydropyridin-4-yl)-4-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide (PubChem CID 127030665) has the molecular formula C24H22F3N3O4S2 and a molecular weight of 537.59 g/mol. Its IUPAC name is (4R)-4-[2-(1,2,3,6-tetrahydropyridin-4-yl)-4-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide.

Molecular Properties

Compound Name(4R)-4-[2-(1,2,3,6-tetrahydropyridin-4-yl)-4-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
PubChem CID127030665
Molecular FormulaC24H22F3N3O4S2
Molecular Weight537.59 g/mol
Exact Mass537.10
IUPAC Name(4R)-4-[2-(1,2,3,6-tetrahydropyridin-4-yl)-4-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
SMILESO=S(=O)(Nc1nccs1)c1ccc2c(c1)OCC[C@H]2Oc1ccc(C(F)(F)F)cc1C1=CCNCC1
InChIInChI=1S/C24H22F3N3O4S2/c25-24(26,27)16-1-4-20(19(13-16)15-5-8-28-9-6-15)34-21-7-11-33-22-14-17(2-3-18(21)22)36(31,32)30-23-29-10-12-35-23/h1-5,10,12-14,21,28H,6-9,11H2,(H,29,30)/t21-/m1/s1
InChIKeyKGEQIACBWYVPHG-OAQYLSRUSA-N
XLogP5.24
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.59
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[2-(1,2,3,6-tetrahydropyridin-4-yl)-4-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide?
The IUPAC name of (4R)-4-[2-(1,2,3,6-tetrahydropyridin-4-yl)-4-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide (CID 127030665) is (4R)-4-[2-(1,2,3,6-tetrahydropyridin-4-yl)-4-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide.
What is the SMILES notation for (4R)-4-[2-(1,2,3,6-tetrahydropyridin-4-yl)-4-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide?
The canonical SMILES for (4R)-4-[2-(1,2,3,6-tetrahydropyridin-4-yl)-4-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide is O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCC[C@H]2Oc1ccc(C(F)(F)F)cc1C1=CCNCC1.
What is the InChIKey of (4R)-4-[2-(1,2,3,6-tetrahydropyridin-4-yl)-4-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide?
The InChIKey is KGEQIACBWYVPHG-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H22F3N3O4S2/c25-24(26,27)16-1-4-20(19(13-16)15-5-8-28-9-6-15)34-21-7-11-33-22-14-17(2-3-18(21)22)36(31,32)30-23-29-10-12-35-23/h1-5,10,12-14,21,28H,6-9,11H2,(H,29,30)/t21-/m1/s1.
What are the key properties of (4R)-4-[2-(1,2,3,6-tetrahydropyridin-4-yl)-4-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide?
(4R)-4-[2-(1,2,3,6-tetrahydropyridin-4-yl)-4-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide has a molecular weight of 537.59 g/mol, XLogP of 5.24, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[2-(1,2,3,6-tetrahydropyridin-4-yl)-4-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide is sourced from PubChem (CID 127030665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).