(3S,4R)-4-[[4-[2-hydroxy-4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydrophthalazin-1-yl]amino]oxan-3-ol

C20H22F3N3O4 — CID 177071221

IUPAC(3S,4R)-4-[[4-[2-hydroxy-4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydrophthalazin-1-yl]amino]oxan-3-ol
SMILESOc1cc(OC(F)(F)F)ccc1-c1nnc(N[C@@H]2CCOC[C@H]2O)c2c1CCCC2
InChIInChI=1S/C20H22F3N3O4/c21-20(22,23)30-11-5-6-14(16(27)9-11)18-12-3-1-2-4-13(12)19(26-25-18)24-15-7-8-29-10-17(15)28/h5-6,9,15,17,27-28H,1-4,7-8,10H2,(H,24,26)/t15-,17-/m1/s1
InChIKeyBHDYWPYUKBYNIO-NVXWUHKLSA-N
MW425.41 g/mol
LogP3.19
Rot. Bonds4

About (3S,4R)-4-[[4-[2-hydroxy-4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydrophthalazin-1-yl]amino]oxan-3-ol

(3S,4R)-4-[[4-[2-hydroxy-4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydrophthalazin-1-yl]amino]oxan-3-ol (PubChem CID 177071221) has the molecular formula C20H22F3N3O4 and a molecular weight of 425.41 g/mol. Its IUPAC name is (3S,4R)-4-[[4-[2-hydroxy-4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydrophthalazin-1-yl]amino]oxan-3-ol.

Molecular Properties

Compound Name(3S,4R)-4-[[4-[2-hydroxy-4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydrophthalazin-1-yl]amino]oxan-3-ol
PubChem CID177071221
Molecular FormulaC20H22F3N3O4
Molecular Weight425.41 g/mol
Exact Mass425.16
IUPAC Name(3S,4R)-4-[[4-[2-hydroxy-4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydrophthalazin-1-yl]amino]oxan-3-ol
SMILESOc1cc(OC(F)(F)F)ccc1-c1nnc(N[C@@H]2CCOC[C@H]2O)c2c1CCCC2
InChIInChI=1S/C20H22F3N3O4/c21-20(22,23)30-11-5-6-14(16(27)9-11)18-12-3-1-2-4-13(12)19(26-25-18)24-15-7-8-29-10-17(15)28/h5-6,9,15,17,27-28H,1-4,7-8,10H2,(H,24,26)/t15-,17-/m1/s1
InChIKeyBHDYWPYUKBYNIO-NVXWUHKLSA-N
XLogP3.19
TPSA96.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.41
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-[(2-hydroxycyclohexyl)amino]-6,7-dihydro-5H-cyclopenta[d]pyridazin-1-yl]-5-(trifluoromethyl)phenol
CID 170259223
2-[4-[[(1R,2R)-2-hydroxy-2-methylcyclohexyl]amino]-5,6,7,8-tetrahydrophthalazin-1-yl]-5-methoxyphenol
CID 177071232
2-[3-[[(1R,2R)-2-aminocyclohexyl]amino]-5-methyl-1,2,4-triazin-6-yl]-5-(trifluoromethoxy)phenol
CID 171763529
5-methoxy-2-[4-[(1-methylpiperidin-3-yl)amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-1-yl]phenol
CID 170163759
2-[4-(cyclohexylamino)-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-1-yl]-5-methylphenol
CID 169230474
4-[3-(trifluoromethoxy)anilino]oxolan-3-ol
CID 60899392
5-(difluoromethoxy)-2-[9-[(1R,2R)-2-hydroxycyclohexyl]-4-methyl-7,8-dihydro-5H-pyridazino[3,4-e][1,4]oxazepin-3-yl]phenol
CID 171535506
2-[4-[(3-hydroxy-3-methylcyclobutyl)amino]-5,6,7,8-tetrahydrophthalazin-1-yl]-5-(2-methylprop-1-enyl)phenol
CID 170021953
2-[4-[(2-hydroxy-2-methylpropyl)amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethoxy)phenol
CID 166456152
2-[4-[[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol
CID 167137594
5-(octan-3-ylamino)-15-(trifluoromethoxy)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaene-6-carbonitrile
CID 177046355
2-[4-[(3-hydroxy-3-methylcyclobutyl)amino]-5,6,7,8-tetrahydrophthalazin-1-yl]-5-[(E)-prop-1-enyl]phenol
CID 170021948

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-[[4-[2-hydroxy-4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydrophthalazin-1-yl]amino]oxan-3-ol?
The IUPAC name of (3S,4R)-4-[[4-[2-hydroxy-4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydrophthalazin-1-yl]amino]oxan-3-ol (CID 177071221) is (3S,4R)-4-[[4-[2-hydroxy-4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydrophthalazin-1-yl]amino]oxan-3-ol.
What is the SMILES notation for (3S,4R)-4-[[4-[2-hydroxy-4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydrophthalazin-1-yl]amino]oxan-3-ol?
The canonical SMILES for (3S,4R)-4-[[4-[2-hydroxy-4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydrophthalazin-1-yl]amino]oxan-3-ol is Oc1cc(OC(F)(F)F)ccc1-c1nnc(N[C@@H]2CCOC[C@H]2O)c2c1CCCC2.
What is the InChIKey of (3S,4R)-4-[[4-[2-hydroxy-4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydrophthalazin-1-yl]amino]oxan-3-ol?
The InChIKey is BHDYWPYUKBYNIO-NVXWUHKLSA-N. The full InChI is InChI=1S/C20H22F3N3O4/c21-20(22,23)30-11-5-6-14(16(27)9-11)18-12-3-1-2-4-13(12)19(26-25-18)24-15-7-8-29-10-17(15)28/h5-6,9,15,17,27-28H,1-4,7-8,10H2,(H,24,26)/t15-,17-/m1/s1.
What are the key properties of (3S,4R)-4-[[4-[2-hydroxy-4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydrophthalazin-1-yl]amino]oxan-3-ol?
(3S,4R)-4-[[4-[2-hydroxy-4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydrophthalazin-1-yl]amino]oxan-3-ol has a molecular weight of 425.41 g/mol, XLogP of 3.19, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-[[4-[2-hydroxy-4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydrophthalazin-1-yl]amino]oxan-3-ol is sourced from PubChem (CID 177071221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).