1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(phthalazin-5-ylamino)methyl]pentan-2-ol

C22H23F4N3O2 — CID 11351085

IUPAC1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(phthalazin-5-ylamino)methyl]pentan-2-ol
SMILESCOc1ccc(F)cc1C(C)(C)CC(O)(CNc1cccc2cnncc12)C(F)(F)F
InChIInChI=1S/C22H23F4N3O2/c1-20(2,17-9-15(23)7-8-19(17)31-3)12-21(30,22(24,25)26)13-27-18-6-4-5-14-10-28-29-11-16(14)18/h4-11,27,30H,12-13H2,1-3H3
InChIKeyJTZZBTQFDOMXIB-UHFFFAOYSA-N
MW437.44 g/mol
LogP4.85
Rot. Bonds7

About 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(phthalazin-5-ylamino)methyl]pentan-2-ol

1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(phthalazin-5-ylamino)methyl]pentan-2-ol (PubChem CID 11351085) has the molecular formula C22H23F4N3O2 and a molecular weight of 437.44 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(phthalazin-5-ylamino)methyl]pentan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(phthalazin-5-ylamino)methyl]pentan-2-ol
PubChem CID11351085
Molecular FormulaC22H23F4N3O2
Molecular Weight437.44 g/mol
Exact Mass437.17
IUPAC Name1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(phthalazin-5-ylamino)methyl]pentan-2-ol
SMILESCOc1ccc(F)cc1C(C)(C)CC(O)(CNc1cccc2cnncc12)C(F)(F)F
InChIInChI=1S/C22H23F4N3O2/c1-20(2,17-9-15(23)7-8-19(17)31-3)12-21(30,22(24,25)26)13-27-18-6-4-5-14-10-28-29-11-16(14)18/h4-11,27,30H,12-13H2,1-3H3
InChIKeyJTZZBTQFDOMXIB-UHFFFAOYSA-N
XLogP4.85
TPSA67.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.44
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(phthalazin-5-ylamino)methyl]pentan-2-ol?
The IUPAC name of 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(phthalazin-5-ylamino)methyl]pentan-2-ol (CID 11351085) is 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(phthalazin-5-ylamino)methyl]pentan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(phthalazin-5-ylamino)methyl]pentan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(phthalazin-5-ylamino)methyl]pentan-2-ol is COc1ccc(F)cc1C(C)(C)CC(O)(CNc1cccc2cnncc12)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(phthalazin-5-ylamino)methyl]pentan-2-ol?
The InChIKey is JTZZBTQFDOMXIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F4N3O2/c1-20(2,17-9-15(23)7-8-19(17)31-3)12-21(30,22(24,25)26)13-27-18-6-4-5-14-10-28-29-11-16(14)18/h4-11,27,30H,12-13H2,1-3H3.
What are the key properties of 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(phthalazin-5-ylamino)methyl]pentan-2-ol?
1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(phthalazin-5-ylamino)methyl]pentan-2-ol has a molecular weight of 437.44 g/mol, XLogP of 4.85, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(phthalazin-5-ylamino)methyl]pentan-2-ol is sourced from PubChem (CID 11351085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).