1-[2-methoxy-4-(trifluoromethyl)phenyl]-4-oxo-N-pyrimidin-4-yl-2,3,4a,5,6,7,8,8a-octahydro-1H-phthalazine-6-sulfonamide

C20H22F3N5O4S — CID 91970608

IUPAC1-[2-methoxy-4-(trifluoromethyl)phenyl]-4-oxo-N-pyrimidin-4-yl-2,3,4a,5,6,7,8,8a-octahydro-1H-phthalazine-6-sulfonamide
SMILESCOc1cc(C(F)(F)F)ccc1C1NNC(=O)C2CC(S(=O)(=O)Nc3ccncn3)CCC21
InChIInChI=1S/C20H22F3N5O4S/c1-32-16-8-11(20(21,22)23)2-4-14(16)18-13-5-3-12(9-15(13)19(29)27-26-18)33(30,31)28-17-6-7-24-10-25-17/h2,4,6-8,10,12-13,15,18,26H,3,5,9H2,1H3,(H,27,29)(H,24,25,28)
InChIKeyAGWLNVHYUNHJKR-UHFFFAOYSA-N
MW485.49 g/mol
LogP2.41
Rot. Bonds5

About 1-[2-methoxy-4-(trifluoromethyl)phenyl]-4-oxo-N-pyrimidin-4-yl-2,3,4a,5,6,7,8,8a-octahydro-1H-phthalazine-6-sulfonamide

1-[2-methoxy-4-(trifluoromethyl)phenyl]-4-oxo-N-pyrimidin-4-yl-2,3,4a,5,6,7,8,8a-octahydro-1H-phthalazine-6-sulfonamide (PubChem CID 91970608) has the molecular formula C20H22F3N5O4S and a molecular weight of 485.49 g/mol. Its IUPAC name is 1-[2-methoxy-4-(trifluoromethyl)phenyl]-4-oxo-N-pyrimidin-4-yl-2,3,4a,5,6,7,8,8a-octahydro-1H-phthalazine-6-sulfonamide.

Molecular Properties

Compound Name1-[2-methoxy-4-(trifluoromethyl)phenyl]-4-oxo-N-pyrimidin-4-yl-2,3,4a,5,6,7,8,8a-octahydro-1H-phthalazine-6-sulfonamide
PubChem CID91970608
Molecular FormulaC20H22F3N5O4S
Molecular Weight485.49 g/mol
Exact Mass485.13
IUPAC Name1-[2-methoxy-4-(trifluoromethyl)phenyl]-4-oxo-N-pyrimidin-4-yl-2,3,4a,5,6,7,8,8a-octahydro-1H-phthalazine-6-sulfonamide
SMILESCOc1cc(C(F)(F)F)ccc1C1NNC(=O)C2CC(S(=O)(=O)Nc3ccncn3)CCC21
InChIInChI=1S/C20H22F3N5O4S/c1-32-16-8-11(20(21,22)23)2-4-14(16)18-13-5-3-12(9-15(13)19(29)27-26-18)33(30,31)28-17-6-7-24-10-25-17/h2,4,6-8,10,12-13,15,18,26H,3,5,9H2,1H3,(H,27,29)(H,24,25,28)
InChIKeyAGWLNVHYUNHJKR-UHFFFAOYSA-N
XLogP2.41
TPSA122.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.49
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-methoxy-4-(trifluoromethyl)phenyl]-4-oxo-N-pyrimidin-4-yl-2,3,4a,5,6,7,8,8a-octahydro-1H-phthalazine-6-sulfonamide?
The IUPAC name of 1-[2-methoxy-4-(trifluoromethyl)phenyl]-4-oxo-N-pyrimidin-4-yl-2,3,4a,5,6,7,8,8a-octahydro-1H-phthalazine-6-sulfonamide (CID 91970608) is 1-[2-methoxy-4-(trifluoromethyl)phenyl]-4-oxo-N-pyrimidin-4-yl-2,3,4a,5,6,7,8,8a-octahydro-1H-phthalazine-6-sulfonamide.
What is the SMILES notation for 1-[2-methoxy-4-(trifluoromethyl)phenyl]-4-oxo-N-pyrimidin-4-yl-2,3,4a,5,6,7,8,8a-octahydro-1H-phthalazine-6-sulfonamide?
The canonical SMILES for 1-[2-methoxy-4-(trifluoromethyl)phenyl]-4-oxo-N-pyrimidin-4-yl-2,3,4a,5,6,7,8,8a-octahydro-1H-phthalazine-6-sulfonamide is COc1cc(C(F)(F)F)ccc1C1NNC(=O)C2CC(S(=O)(=O)Nc3ccncn3)CCC21.
What is the InChIKey of 1-[2-methoxy-4-(trifluoromethyl)phenyl]-4-oxo-N-pyrimidin-4-yl-2,3,4a,5,6,7,8,8a-octahydro-1H-phthalazine-6-sulfonamide?
The InChIKey is AGWLNVHYUNHJKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N5O4S/c1-32-16-8-11(20(21,22)23)2-4-14(16)18-13-5-3-12(9-15(13)19(29)27-26-18)33(30,31)28-17-6-7-24-10-25-17/h2,4,6-8,10,12-13,15,18,26H,3,5,9H2,1H3,(H,27,29)(H,24,25,28).
What are the key properties of 1-[2-methoxy-4-(trifluoromethyl)phenyl]-4-oxo-N-pyrimidin-4-yl-2,3,4a,5,6,7,8,8a-octahydro-1H-phthalazine-6-sulfonamide?
1-[2-methoxy-4-(trifluoromethyl)phenyl]-4-oxo-N-pyrimidin-4-yl-2,3,4a,5,6,7,8,8a-octahydro-1H-phthalazine-6-sulfonamide has a molecular weight of 485.49 g/mol, XLogP of 2.41, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methoxy-4-(trifluoromethyl)phenyl]-4-oxo-N-pyrimidin-4-yl-2,3,4a,5,6,7,8,8a-octahydro-1H-phthalazine-6-sulfonamide is sourced from PubChem (CID 91970608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).