N-[(1R,2R)-2-[[4-[2-hydroxy-4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]cyclohexyl]acetamide

C23H23F3N4O2 — CID 177071243

IUPACN-[(1R,2R)-2-[[4-[2-hydroxy-4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]cyclohexyl]acetamide
SMILESCC(=O)N[C@@H]1CCCC[C@H]1Nc1nnc(-c2ccc(C(F)(F)F)cc2O)c2ccccc12
InChIInChI=1S/C23H23F3N4O2/c1-13(31)27-18-8-4-5-9-19(18)28-22-16-7-3-2-6-15(16)21(29-30-22)17-11-10-14(12-20(17)32)23(24,25)26/h2-3,6-7,10-12,18-19,32H,4-5,8-9H2,1H3,(H,27,31)(H,28,30)/t18-,19-/m1/s1
InChIKeyPBKVFRRCMDXGHY-RTBURBONSA-N
MW444.46 g/mol
LogP4.88
Rot. Bonds4

About N-[(1R,2R)-2-[[4-[2-hydroxy-4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]cyclohexyl]acetamide

N-[(1R,2R)-2-[[4-[2-hydroxy-4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]cyclohexyl]acetamide (PubChem CID 177071243) has the molecular formula C23H23F3N4O2 and a molecular weight of 444.46 g/mol. Its IUPAC name is N-[(1R,2R)-2-[[4-[2-hydroxy-4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]cyclohexyl]acetamide.

Molecular Properties

Compound NameN-[(1R,2R)-2-[[4-[2-hydroxy-4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]cyclohexyl]acetamide
PubChem CID177071243
Molecular FormulaC23H23F3N4O2
Molecular Weight444.46 g/mol
Exact Mass444.18
IUPAC NameN-[(1R,2R)-2-[[4-[2-hydroxy-4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]cyclohexyl]acetamide
SMILESCC(=O)N[C@@H]1CCCC[C@H]1Nc1nnc(-c2ccc(C(F)(F)F)cc2O)c2ccccc12
InChIInChI=1S/C23H23F3N4O2/c1-13(31)27-18-8-4-5-9-19(18)28-22-16-7-3-2-6-15(16)21(29-30-22)17-11-10-14(12-20(17)32)23(24,25)26/h2-3,6-7,10-12,18-19,32H,4-5,8-9H2,1H3,(H,27,31)(H,28,30)/t18-,19-/m1/s1
InChIKeyPBKVFRRCMDXGHY-RTBURBONSA-N
XLogP4.88
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.46
LogP ≤ 54.88
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
(1S)-2-[[4-[2-hydroxy-4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]cycloheptan-1-ol
CID 175538440
2-[4-[[(3S)-1-methylpiperidin-3-yl]amino]phthalazin-1-yl]-5-(trifluoromethyl)phenol
CID 171852579
2-[4-[(2,2-dimethyloxan-4-yl)amino]phthalazin-1-yl]-5-(trifluoromethyl)phenol
CID 176885149
(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-[[(1R,2R)-2-hydroxycyclohexyl]amino]-1-methylpyrazolo[4,5-d]pyridazin-7-yl]-5-(trifluoromethyl)phenol
CID 171783144
[(3R,5R)-5-[[4-[2-hydroxy-4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]piperidin-3-yl] formate
CID 171852356
2-[4-[(2-hydroxycyclohexyl)amino]-6,7-dihydro-5H-cyclopenta[d]pyridazin-1-yl]-5-(trifluoromethyl)phenol
CID 170259223
2-[4-[[1-(hydroxymethyl)cyclopropyl]methylamino]phthalazin-1-yl]-5-(trifluoromethyl)phenol
CID 177071112
2-[4-[(2-hydroxycyclohexyl)methylamino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol
CID 177308731
2-[1-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[3,4-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol
CID 166518693
2-[5-fluoro-4-[(1-methylpiperidin-3-yl)amino]phthalazin-1-yl]-5-(trifluoromethyl)phenol
CID 170259637

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-2-[[4-[2-hydroxy-4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]cyclohexyl]acetamide?
The IUPAC name of N-[(1R,2R)-2-[[4-[2-hydroxy-4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]cyclohexyl]acetamide (CID 177071243) is N-[(1R,2R)-2-[[4-[2-hydroxy-4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]cyclohexyl]acetamide.
What is the SMILES notation for N-[(1R,2R)-2-[[4-[2-hydroxy-4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]cyclohexyl]acetamide?
The canonical SMILES for N-[(1R,2R)-2-[[4-[2-hydroxy-4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]cyclohexyl]acetamide is CC(=O)N[C@@H]1CCCC[C@H]1Nc1nnc(-c2ccc(C(F)(F)F)cc2O)c2ccccc12.
What is the InChIKey of N-[(1R,2R)-2-[[4-[2-hydroxy-4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]cyclohexyl]acetamide?
The InChIKey is PBKVFRRCMDXGHY-RTBURBONSA-N. The full InChI is InChI=1S/C23H23F3N4O2/c1-13(31)27-18-8-4-5-9-19(18)28-22-16-7-3-2-6-15(16)21(29-30-22)17-11-10-14(12-20(17)32)23(24,25)26/h2-3,6-7,10-12,18-19,32H,4-5,8-9H2,1H3,(H,27,31)(H,28,30)/t18-,19-/m1/s1.
What are the key properties of N-[(1R,2R)-2-[[4-[2-hydroxy-4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]cyclohexyl]acetamide?
N-[(1R,2R)-2-[[4-[2-hydroxy-4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]cyclohexyl]acetamide has a molecular weight of 444.46 g/mol, XLogP of 4.88, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R)-2-[[4-[2-hydroxy-4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]cyclohexyl]acetamide is sourced from PubChem (CID 177071243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).