(4R)-4-[2-(4-fluorophenyl)-4-(trifluoromethyl)phenyl]-N-(5-fluoropyrimidin-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide

C26H18F5N3O3S — CID 126668893

IUPAC(4R)-4-[2-(4-fluorophenyl)-4-(trifluoromethyl)phenyl]-N-(5-fluoropyrimidin-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
SMILESO=S(=O)(Nc1ncc(F)cn1)c1ccc2c(c1)OCC[C@@H]2c1ccc(C(F)(F)F)cc1-c1ccc(F)cc1
InChIInChI=1S/C26H18F5N3O3S/c27-17-4-1-15(2-5-17)23-11-16(26(29,30)31)3-7-20(23)21-9-10-37-24-12-19(6-8-22(21)24)38(35,36)34-25-32-13-18(28)14-33-25/h1-8,11-14,21H,9-10H2,(H,32,33,34)/t21-/m1/s1
InChIKeyOGARPJHHANLODP-OAQYLSRUSA-N
MW547.51 g/mol
LogP6.16
Rot. Bonds5

About (4R)-4-[2-(4-fluorophenyl)-4-(trifluoromethyl)phenyl]-N-(5-fluoropyrimidin-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide

(4R)-4-[2-(4-fluorophenyl)-4-(trifluoromethyl)phenyl]-N-(5-fluoropyrimidin-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide (PubChem CID 126668893) has the molecular formula C26H18F5N3O3S and a molecular weight of 547.51 g/mol. Its IUPAC name is (4R)-4-[2-(4-fluorophenyl)-4-(trifluoromethyl)phenyl]-N-(5-fluoropyrimidin-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide.

Molecular Properties

Compound Name(4R)-4-[2-(4-fluorophenyl)-4-(trifluoromethyl)phenyl]-N-(5-fluoropyrimidin-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
PubChem CID126668893
Molecular FormulaC26H18F5N3O3S
Molecular Weight547.51 g/mol
Exact Mass547.10
IUPAC Name(4R)-4-[2-(4-fluorophenyl)-4-(trifluoromethyl)phenyl]-N-(5-fluoropyrimidin-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
SMILESO=S(=O)(Nc1ncc(F)cn1)c1ccc2c(c1)OCC[C@@H]2c1ccc(C(F)(F)F)cc1-c1ccc(F)cc1
InChIInChI=1S/C26H18F5N3O3S/c27-17-4-1-15(2-5-17)23-11-16(26(29,30)31)3-7-20(23)21-9-10-37-24-12-19(6-8-22(21)24)38(35,36)34-25-32-13-18(28)14-33-25/h1-8,11-14,21H,9-10H2,(H,32,33,34)/t21-/m1/s1
InChIKeyOGARPJHHANLODP-OAQYLSRUSA-N
XLogP6.16
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.51
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[2-(4-fluorophenyl)-4-(trifluoromethyl)phenyl]-N-(5-fluoropyrimidin-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide?
The IUPAC name of (4R)-4-[2-(4-fluorophenyl)-4-(trifluoromethyl)phenyl]-N-(5-fluoropyrimidin-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide (CID 126668893) is (4R)-4-[2-(4-fluorophenyl)-4-(trifluoromethyl)phenyl]-N-(5-fluoropyrimidin-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide.
What is the SMILES notation for (4R)-4-[2-(4-fluorophenyl)-4-(trifluoromethyl)phenyl]-N-(5-fluoropyrimidin-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide?
The canonical SMILES for (4R)-4-[2-(4-fluorophenyl)-4-(trifluoromethyl)phenyl]-N-(5-fluoropyrimidin-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide is O=S(=O)(Nc1ncc(F)cn1)c1ccc2c(c1)OCC[C@@H]2c1ccc(C(F)(F)F)cc1-c1ccc(F)cc1.
What is the InChIKey of (4R)-4-[2-(4-fluorophenyl)-4-(trifluoromethyl)phenyl]-N-(5-fluoropyrimidin-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide?
The InChIKey is OGARPJHHANLODP-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H18F5N3O3S/c27-17-4-1-15(2-5-17)23-11-16(26(29,30)31)3-7-20(23)21-9-10-37-24-12-19(6-8-22(21)24)38(35,36)34-25-32-13-18(28)14-33-25/h1-8,11-14,21H,9-10H2,(H,32,33,34)/t21-/m1/s1.
What are the key properties of (4R)-4-[2-(4-fluorophenyl)-4-(trifluoromethyl)phenyl]-N-(5-fluoropyrimidin-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide?
(4R)-4-[2-(4-fluorophenyl)-4-(trifluoromethyl)phenyl]-N-(5-fluoropyrimidin-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide has a molecular weight of 547.51 g/mol, XLogP of 6.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[2-(4-fluorophenyl)-4-(trifluoromethyl)phenyl]-N-(5-fluoropyrimidin-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide is sourced from PubChem (CID 126668893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).