2-[[(4S)-4-[2-(6-fluoro-3-pyridinyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyrimidine;2-[[(4R)-4-[2-(6-fluoro-3-pyridinyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyrimidine

C52H38F8N6O6S2 — CID 159432987

IUPAC2-[[(4S)-4-[2-(6-fluoro-3-pyridinyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyrimidine;2-[[(4R)-4-[2-(6-fluoro-3-pyridinyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyrimidine
SMILESO=S(=O)(Cc1ncccn1)c1ccc2c(c1)OCC[C@@H]2c1ccc(C(F)(F)F)cc1-c1ccc(F)nc1.O=S(=O)(Cc1ncccn1)c1ccc2c(c1)OCC[C@H]2c1ccc(C(F)(F)F)cc1-c1ccc(F)nc1
InChIInChI=1S/2C26H19F4N3O3S/c2*27-24-7-2-16(14-33-24)22-12-17(26(28,29)30)3-5-19(22)20-8-11-36-23-13-18(4-6-21(20)23)37(34,35)15-25-31-9-1-10-32-25/h2*1-7,9-10,12-14,20H,8,11,15H2/t2*20-/m10/s1
InChIKeyLRFIJTVRYQBWSJ-ZCLATKBISA-N
MW1059.03 g/mol
LogP11.17
Rot. Bonds10

About 2-[[(4S)-4-[2-(6-fluoro-3-pyridinyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyrimidine;2-[[(4R)-4-[2-(6-fluoro-3-pyridinyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyrimidine

2-[[(4S)-4-[2-(6-fluoro-3-pyridinyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyrimidine;2-[[(4R)-4-[2-(6-fluoro-3-pyridinyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyrimidine (PubChem CID 159432987) has the molecular formula C52H38F8N6O6S2 and a molecular weight of 1059.03 g/mol. Its IUPAC name is 2-[[(4S)-4-[2-(6-fluoro-3-pyridinyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyrimidine;2-[[(4R)-4-[2-(6-fluoro-3-pyridinyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyrimidine.

Molecular Properties

Compound Name2-[[(4S)-4-[2-(6-fluoro-3-pyridinyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyrimidine;2-[[(4R)-4-[2-(6-fluoro-3-pyridinyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyrimidine
PubChem CID159432987
Molecular FormulaC52H38F8N6O6S2
Molecular Weight1059.03 g/mol
Exact Mass1058.22
IUPAC Name2-[[(4S)-4-[2-(6-fluoro-3-pyridinyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyrimidine;2-[[(4R)-4-[2-(6-fluoro-3-pyridinyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyrimidine
SMILESO=S(=O)(Cc1ncccn1)c1ccc2c(c1)OCC[C@@H]2c1ccc(C(F)(F)F)cc1-c1ccc(F)nc1.O=S(=O)(Cc1ncccn1)c1ccc2c(c1)OCC[C@H]2c1ccc(C(F)(F)F)cc1-c1ccc(F)nc1
InChIInChI=1S/2C26H19F4N3O3S/c2*27-24-7-2-16(14-33-24)22-12-17(26(28,29)30)3-5-19(22)20-8-11-36-23-13-18(4-6-21(20)23)37(34,35)15-25-31-9-1-10-32-25/h2*1-7,9-10,12-14,20H,8,11,15H2/t2*20-/m10/s1
InChIKeyLRFIJTVRYQBWSJ-ZCLATKBISA-N
XLogP11.17
TPSA164.08 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001059.03
LogP ≤ 511.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 2-[[(4S)-4-[2-(6-fluoro-3-pyridinyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyrimidine;2-[[(4R)-4-[2-(6-fluoro-3-pyridinyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(4S)-4-[2-(6-fluoro-3-pyridinyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyrimidine;2-[[(4R)-4-[2-(6-fluoro-3-pyridinyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyrimidine?
The IUPAC name of 2-[[(4S)-4-[2-(6-fluoro-3-pyridinyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyrimidine;2-[[(4R)-4-[2-(6-fluoro-3-pyridinyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyrimidine (CID 159432987) is 2-[[(4S)-4-[2-(6-fluoro-3-pyridinyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyrimidine;2-[[(4R)-4-[2-(6-fluoro-3-pyridinyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyrimidine.
What is the SMILES notation for 2-[[(4S)-4-[2-(6-fluoro-3-pyridinyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyrimidine;2-[[(4R)-4-[2-(6-fluoro-3-pyridinyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyrimidine?
The canonical SMILES for 2-[[(4S)-4-[2-(6-fluoro-3-pyridinyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyrimidine;2-[[(4R)-4-[2-(6-fluoro-3-pyridinyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyrimidine is O=S(=O)(Cc1ncccn1)c1ccc2c(c1)OCC[C@@H]2c1ccc(C(F)(F)F)cc1-c1ccc(F)nc1.O=S(=O)(Cc1ncccn1)c1ccc2c(c1)OCC[C@H]2c1ccc(C(F)(F)F)cc1-c1ccc(F)nc1.
What is the InChIKey of 2-[[(4S)-4-[2-(6-fluoro-3-pyridinyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyrimidine;2-[[(4R)-4-[2-(6-fluoro-3-pyridinyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyrimidine?
The InChIKey is LRFIJTVRYQBWSJ-ZCLATKBISA-N. The full InChI is InChI=1S/2C26H19F4N3O3S/c2*27-24-7-2-16(14-33-24)22-12-17(26(28,29)30)3-5-19(22)20-8-11-36-23-13-18(4-6-21(20)23)37(34,35)15-25-31-9-1-10-32-25/h2*1-7,9-10,12-14,20H,8,11,15H2/t2*20-/m10/s1.
What are the key properties of 2-[[(4S)-4-[2-(6-fluoro-3-pyridinyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyrimidine;2-[[(4R)-4-[2-(6-fluoro-3-pyridinyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyrimidine?
2-[[(4S)-4-[2-(6-fluoro-3-pyridinyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyrimidine;2-[[(4R)-4-[2-(6-fluoro-3-pyridinyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyrimidine has a molecular weight of 1059.03 g/mol, XLogP of 11.17, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4S)-4-[2-(6-fluoro-3-pyridinyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyrimidine;2-[[(4R)-4-[2-(6-fluoro-3-pyridinyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyrimidine is sourced from PubChem (CID 159432987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).