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

C26H19F4N3O3S — CID 126668796

IUPAC(4R)-4-[2-(4-fluorophenyl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide
SMILESO=S(=O)(Nc1ncccn1)c1ccc2c(c1)OCC[C@@H]2c1ccc(C(F)(F)F)cc1-c1ccc(F)cc1
InChIInChI=1S/C26H19F4N3O3S/c27-18-5-2-16(3-6-18)23-14-17(26(28,29)30)4-8-20(23)21-10-13-36-24-15-19(7-9-22(21)24)37(34,35)33-25-31-11-1-12-32-25/h1-9,11-12,14-15,21H,10,13H2,(H,31,32,33)/t21-/m1/s1
InChIKeyCZZSYEPBDUZHLQ-OAQYLSRUSA-N
MW529.52 g/mol
LogP6.02
Rot. Bonds5

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

(4R)-4-[2-(4-fluorophenyl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide (PubChem CID 126668796) has the molecular formula C26H19F4N3O3S and a molecular weight of 529.52 g/mol. Its IUPAC name is (4R)-4-[2-(4-fluorophenyl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide.

Molecular Properties

Compound Name(4R)-4-[2-(4-fluorophenyl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide
PubChem CID126668796
Molecular FormulaC26H19F4N3O3S
Molecular Weight529.52 g/mol
Exact Mass529.11
IUPAC Name(4R)-4-[2-(4-fluorophenyl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide
SMILESO=S(=O)(Nc1ncccn1)c1ccc2c(c1)OCC[C@@H]2c1ccc(C(F)(F)F)cc1-c1ccc(F)cc1
InChIInChI=1S/C26H19F4N3O3S/c27-18-5-2-16(3-6-18)23-14-17(26(28,29)30)4-8-20(23)21-10-13-36-24-15-19(7-9-22(21)24)37(34,35)33-25-31-11-1-12-32-25/h1-9,11-12,14-15,21H,10,13H2,(H,31,32,33)/t21-/m1/s1
InChIKeyCZZSYEPBDUZHLQ-OAQYLSRUSA-N
XLogP6.02
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.52
LogP ≤ 56.02
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-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide?
The IUPAC name of (4R)-4-[2-(4-fluorophenyl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide (CID 126668796) is (4R)-4-[2-(4-fluorophenyl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide.
What is the SMILES notation for (4R)-4-[2-(4-fluorophenyl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide?
The canonical SMILES for (4R)-4-[2-(4-fluorophenyl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide is O=S(=O)(Nc1ncccn1)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-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide?
The InChIKey is CZZSYEPBDUZHLQ-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H19F4N3O3S/c27-18-5-2-16(3-6-18)23-14-17(26(28,29)30)4-8-20(23)21-10-13-36-24-15-19(7-9-22(21)24)37(34,35)33-25-31-11-1-12-32-25/h1-9,11-12,14-15,21H,10,13H2,(H,31,32,33)/t21-/m1/s1.
What are the key properties of (4R)-4-[2-(4-fluorophenyl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide?
(4R)-4-[2-(4-fluorophenyl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide has a molecular weight of 529.52 g/mol, XLogP of 6.02, 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-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide is sourced from PubChem (CID 126668796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).