(1S)-2-[[4-[2-hydroxy-4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]cycloheptan-1-ol

C22H22F3N3O2 — CID 175538440

IUPAC(1S)-2-[[4-[2-hydroxy-4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]cycloheptan-1-ol
SMILESOc1cc(C(F)(F)F)ccc1-c1nnc(NC2CCCCC[C@@H]2O)c2ccccc12
InChIInChI=1S/C22H22F3N3O2/c23-22(24,25)13-10-11-16(19(30)12-13)20-14-6-4-5-7-15(14)21(28-27-20)26-17-8-2-1-3-9-18(17)29/h4-7,10-12,17-18,29-30H,1-3,8-9H2,(H,26,28)/t17?,18-/m0/s1
InChIKeyUNGBGUYEHDOUHR-ZVAWYAOSSA-N
MW417.43 g/mol
LogP5.13
Rot. Bonds3

About (1S)-2-[[4-[2-hydroxy-4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]cycloheptan-1-ol

(1S)-2-[[4-[2-hydroxy-4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]cycloheptan-1-ol (PubChem CID 175538440) has the molecular formula C22H22F3N3O2 and a molecular weight of 417.43 g/mol. Its IUPAC name is (1S)-2-[[4-[2-hydroxy-4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]cycloheptan-1-ol.

Molecular Properties

Compound Name(1S)-2-[[4-[2-hydroxy-4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]cycloheptan-1-ol
PubChem CID175538440
Molecular FormulaC22H22F3N3O2
Molecular Weight417.43 g/mol
Exact Mass417.17
IUPAC Name(1S)-2-[[4-[2-hydroxy-4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]cycloheptan-1-ol
SMILESOc1cc(C(F)(F)F)ccc1-c1nnc(NC2CCCCC[C@@H]2O)c2ccccc12
InChIInChI=1S/C22H22F3N3O2/c23-22(24,25)13-10-11-16(19(30)12-13)20-14-6-4-5-7-15(14)21(28-27-20)26-17-8-2-1-3-9-18(17)29/h4-7,10-12,17-18,29-30H,1-3,8-9H2,(H,26,28)/t17?,18-/m0/s1
InChIKeyUNGBGUYEHDOUHR-ZVAWYAOSSA-N
XLogP5.13
TPSA78.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.43
LogP ≤ 55.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[[(1S,2S)-2-hydroxycyclohexyl]amino]phthalazin-1-yl]-5-(trifluoromethyl)phenol
CID 167292905
N-[(1R,2R)-2-[[4-[2-hydroxy-4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]cyclohexyl]acetamide
CID 177071243
2-[4-[(2-hydroxycyclohexyl)amino]-6,7-dihydro-5H-cyclopenta[d]pyridazin-1-yl]-5-(trifluoromethyl)phenol
CID 170259223
2-[4-[[(1R,2R)-2-hydroxycyclohexyl]amino]-1-methylpyrazolo[4,5-d]pyridazin-7-yl]-5-(trifluoromethyl)phenol
CID 171783144
(1S,2R,3S)-3-[[1-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]cyclohexane-1,2-diol
CID 174307424
2-[4-[[(3S)-1-methylpiperidin-3-yl]amino]phthalazin-1-yl]-5-(trifluoromethyl)phenol
CID 171852579
trans-(1R,2R)-2-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]amino]cycloheptan-1-ol
CID 171763651
2-[4-[(2,2-dimethyloxan-4-yl)amino]phthalazin-1-yl]-5-(trifluoromethyl)phenol
CID 176885149
2-[3-[[(1R,2R)-2-hydroxycyclohexyl]amino]-5-propan-2-yl-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol
CID 171763656
2-[4-[[1-(hydroxymethyl)cyclopropyl]methylamino]phthalazin-1-yl]-5-(trifluoromethyl)phenol
CID 177071112
5-fluoro-2-[1-[[(1R,2R)-2-hydroxycyclohexyl]amino]pyrido[3,4-d]pyridazin-4-yl]phenol
CID 167292900
2-[4-[(2-hydroxycyclohexyl)methylamino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol
CID 177308731

Frequently Asked Questions

What is the IUPAC name of (1S)-2-[[4-[2-hydroxy-4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]cycloheptan-1-ol?
The IUPAC name of (1S)-2-[[4-[2-hydroxy-4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]cycloheptan-1-ol (CID 175538440) is (1S)-2-[[4-[2-hydroxy-4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]cycloheptan-1-ol.
What is the SMILES notation for (1S)-2-[[4-[2-hydroxy-4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]cycloheptan-1-ol?
The canonical SMILES for (1S)-2-[[4-[2-hydroxy-4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]cycloheptan-1-ol is Oc1cc(C(F)(F)F)ccc1-c1nnc(NC2CCCCC[C@@H]2O)c2ccccc12.
What is the InChIKey of (1S)-2-[[4-[2-hydroxy-4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]cycloheptan-1-ol?
The InChIKey is UNGBGUYEHDOUHR-ZVAWYAOSSA-N. The full InChI is InChI=1S/C22H22F3N3O2/c23-22(24,25)13-10-11-16(19(30)12-13)20-14-6-4-5-7-15(14)21(28-27-20)26-17-8-2-1-3-9-18(17)29/h4-7,10-12,17-18,29-30H,1-3,8-9H2,(H,26,28)/t17?,18-/m0/s1.
What are the key properties of (1S)-2-[[4-[2-hydroxy-4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]cycloheptan-1-ol?
(1S)-2-[[4-[2-hydroxy-4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]cycloheptan-1-ol has a molecular weight of 417.43 g/mol, XLogP of 5.13, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[[4-[2-hydroxy-4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]cycloheptan-1-ol is sourced from PubChem (CID 175538440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).