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

C25H26F3N3O4S — CID 126668974

IUPAC(4R)-4-[2-(4-methoxybutyl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide
SMILESCOCCCCc1cc(C(F)(F)F)ccc1[C@H]1CCOc2cc(S(=O)(=O)Nc3ccncn3)ccc21
InChIInChI=1S/C25H26F3N3O4S/c1-34-12-3-2-4-17-14-18(25(26,27)28)5-7-20(17)21-10-13-35-23-15-19(6-8-22(21)23)36(32,33)31-24-9-11-29-16-30-24/h5-9,11,14-16,21H,2-4,10,12-13H2,1H3,(H,29,30,31)/t21-/m1/s1
InChIKeyJTWZWBOVYRJYKS-OAQYLSRUSA-N
MW521.56 g/mol
LogP5.18
Rot. Bonds9

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

(4R)-4-[2-(4-methoxybutyl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide (PubChem CID 126668974) has the molecular formula C25H26F3N3O4S and a molecular weight of 521.56 g/mol. Its IUPAC name is (4R)-4-[2-(4-methoxybutyl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide.

Molecular Properties

Compound Name(4R)-4-[2-(4-methoxybutyl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide
PubChem CID126668974
Molecular FormulaC25H26F3N3O4S
Molecular Weight521.56 g/mol
Exact Mass521.16
IUPAC Name(4R)-4-[2-(4-methoxybutyl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide
SMILESCOCCCCc1cc(C(F)(F)F)ccc1[C@H]1CCOc2cc(S(=O)(=O)Nc3ccncn3)ccc21
InChIInChI=1S/C25H26F3N3O4S/c1-34-12-3-2-4-17-14-18(25(26,27)28)5-7-20(17)21-10-13-35-23-15-19(6-8-22(21)23)36(32,33)31-24-9-11-29-16-30-24/h5-9,11,14-16,21H,2-4,10,12-13H2,1H3,(H,29,30,31)/t21-/m1/s1
InChIKeyJTWZWBOVYRJYKS-OAQYLSRUSA-N
XLogP5.18
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.56
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4S)-N-(6-fluoro-2-pyridinyl)-4-[2-(4-methoxybutyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide
CID 126650573
4-[2-chloro-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide
CID 142744232
(4R)-4-[2-(5-fluoro-2-pyridinyl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide
CID 126668927
(4R)-4-[2-(4-iodobutyl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide
CID 126668633
(4S)-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide
CID 126650163
(4S)-4-[2-(3-methoxypropoxy)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide;(4R)-4-[2-(3-methoxypropoxy)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide
CID 161066041
(4R)-4-[2-propyl-4-(trifluoromethyl)phenyl]-N-pyridazin-3-yl-3,4-dihydro-2H-chromene-7-sulfonamide
CID 126668384
(4S)-4-[2-(2-methoxyethoxy)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide;(4R)-4-[2-(2-methoxyethoxy)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide
CID 159408524
(4S)-4-[[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]methyl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide
CID 135196605
(2,3,4,5,6-pentafluorophenyl) 4-[2-(2-methoxyethyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate
CID 142744228
(2,3,4,5,6-pentafluorophenyl) 4-[2-(4-fluorobutyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate
CID 142744237
(2,3,4,5,6-pentafluorophenyl) (4R)-4-[2-(3-fluoropropyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate
CID 126668947

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[2-(4-methoxybutyl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide?
The IUPAC name of (4R)-4-[2-(4-methoxybutyl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide (CID 126668974) is (4R)-4-[2-(4-methoxybutyl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide.
What is the SMILES notation for (4R)-4-[2-(4-methoxybutyl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide?
The canonical SMILES for (4R)-4-[2-(4-methoxybutyl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide is COCCCCc1cc(C(F)(F)F)ccc1[C@H]1CCOc2cc(S(=O)(=O)Nc3ccncn3)ccc21.
What is the InChIKey of (4R)-4-[2-(4-methoxybutyl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide?
The InChIKey is JTWZWBOVYRJYKS-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H26F3N3O4S/c1-34-12-3-2-4-17-14-18(25(26,27)28)5-7-20(17)21-10-13-35-23-15-19(6-8-22(21)23)36(32,33)31-24-9-11-29-16-30-24/h5-9,11,14-16,21H,2-4,10,12-13H2,1H3,(H,29,30,31)/t21-/m1/s1.
What are the key properties of (4R)-4-[2-(4-methoxybutyl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide?
(4R)-4-[2-(4-methoxybutyl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide has a molecular weight of 521.56 g/mol, XLogP of 5.18, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[2-(4-methoxybutyl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide is sourced from PubChem (CID 126668974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).