N-[(3R)-1-methylpiperidin-3-yl]-4-[4-(trifluoromethoxy)phenyl]phthalazin-1-amine

C21H21F3N4O — CID 170553920

IUPACN-[(3R)-1-methylpiperidin-3-yl]-4-[4-(trifluoromethoxy)phenyl]phthalazin-1-amine
SMILESCN1CCC[C@@H](Nc2nnc(-c3ccc(OC(F)(F)F)cc3)c3ccccc23)C1
InChIInChI=1S/C21H21F3N4O/c1-28-12-4-5-15(13-28)25-20-18-7-3-2-6-17(18)19(26-27-20)14-8-10-16(11-9-14)29-21(22,23)24/h2-3,6-11,15H,4-5,12-13H2,1H3,(H,25,27)/t15-/m1/s1
InChIKeyPNYNXZACCQADDV-OAHLLOKOSA-N
MW402.42 g/mol
LogP4.70
Rot. Bonds4

About N-[(3R)-1-methylpiperidin-3-yl]-4-[4-(trifluoromethoxy)phenyl]phthalazin-1-amine

N-[(3R)-1-methylpiperidin-3-yl]-4-[4-(trifluoromethoxy)phenyl]phthalazin-1-amine (PubChem CID 170553920) has the molecular formula C21H21F3N4O and a molecular weight of 402.42 g/mol. Its IUPAC name is N-[(3R)-1-methylpiperidin-3-yl]-4-[4-(trifluoromethoxy)phenyl]phthalazin-1-amine.

Molecular Properties

Compound NameN-[(3R)-1-methylpiperidin-3-yl]-4-[4-(trifluoromethoxy)phenyl]phthalazin-1-amine
PubChem CID170553920
Molecular FormulaC21H21F3N4O
Molecular Weight402.42 g/mol
Exact Mass402.17
IUPAC NameN-[(3R)-1-methylpiperidin-3-yl]-4-[4-(trifluoromethoxy)phenyl]phthalazin-1-amine
SMILESCN1CCC[C@@H](Nc2nnc(-c3ccc(OC(F)(F)F)cc3)c3ccccc23)C1
InChIInChI=1S/C21H21F3N4O/c1-28-12-4-5-15(13-28)25-20-18-7-3-2-6-17(18)19(26-27-20)14-8-10-16(11-9-14)29-21(22,23)24/h2-3,6-11,15H,4-5,12-13H2,1H3,(H,25,27)/t15-/m1/s1
InChIKeyPNYNXZACCQADDV-OAHLLOKOSA-N
XLogP4.70
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.42
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(2-fluoroethyl)piperidin-3-yl]-4-(4-methoxyphenyl)phthalazin-1-amine
CID 169230447
2-[4-[[(3S)-1-methylpiperidin-3-yl]amino]phthalazin-1-yl]-5-(trifluoromethyl)phenol
CID 171852579
N-(1-cyclobutylpiperidin-3-yl)-4-[4-(trifluoromethyl)phenyl]phthalazin-1-amine
CID 175504874
N-[(3R)-1-methylpiperidin-3-yl]-4-[4-(trifluoromethyl)phenyl]-[1,2]thiazolo[4,5-d]pyridazin-7-amine
CID 174266279
N-[(3R)-1-methylpiperidin-3-yl]-4-[4-(trifluoromethyl)phenyl]furo[2,3-d]pyridazin-7-amine
CID 174266249
2-fluoro-3-methyl-6-[4-[[(3R)-1-methylpiperidin-3-yl]amino]phthalazin-1-yl]phenol
CID 171852070
4-(4-chlorophenyl)-N-[1-(2-fluoroethyl)piperidin-3-yl]phthalazin-1-amine
CID 169230288
5-chloro-2-[4-[(1-methylpiperidin-3-yl)amino]phthalazin-1-yl]phenol
CID 170156820
4-(4-cyclopropyl-2-methoxyphenyl)-N-[(3R)-1-methylpiperidin-3-yl]phthalazin-1-amine
CID 166151208
3-methoxy-4-[4-[[(3R)-1-methylpiperidin-3-yl]amino]phthalazin-1-yl]benzonitrile
CID 166151237
N-[(3R)-1-methylpiperidin-3-yl]-7-[4-(trifluoromethyl)phenyl]-[1,3]dioxolo[4,5-d]pyridazin-4-amine
CID 174266260
4-(4-chlorophenyl)-N-[(3R)-1-methylpiperidin-3-yl]-1H-pyrrolo[2,3-d]pyridazin-7-amine
CID 174265765

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-methylpiperidin-3-yl]-4-[4-(trifluoromethoxy)phenyl]phthalazin-1-amine?
The IUPAC name of N-[(3R)-1-methylpiperidin-3-yl]-4-[4-(trifluoromethoxy)phenyl]phthalazin-1-amine (CID 170553920) is N-[(3R)-1-methylpiperidin-3-yl]-4-[4-(trifluoromethoxy)phenyl]phthalazin-1-amine.
What is the SMILES notation for N-[(3R)-1-methylpiperidin-3-yl]-4-[4-(trifluoromethoxy)phenyl]phthalazin-1-amine?
The canonical SMILES for N-[(3R)-1-methylpiperidin-3-yl]-4-[4-(trifluoromethoxy)phenyl]phthalazin-1-amine is CN1CCC[C@@H](Nc2nnc(-c3ccc(OC(F)(F)F)cc3)c3ccccc23)C1.
What is the InChIKey of N-[(3R)-1-methylpiperidin-3-yl]-4-[4-(trifluoromethoxy)phenyl]phthalazin-1-amine?
The InChIKey is PNYNXZACCQADDV-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H21F3N4O/c1-28-12-4-5-15(13-28)25-20-18-7-3-2-6-17(18)19(26-27-20)14-8-10-16(11-9-14)29-21(22,23)24/h2-3,6-11,15H,4-5,12-13H2,1H3,(H,25,27)/t15-/m1/s1.
What are the key properties of N-[(3R)-1-methylpiperidin-3-yl]-4-[4-(trifluoromethoxy)phenyl]phthalazin-1-amine?
N-[(3R)-1-methylpiperidin-3-yl]-4-[4-(trifluoromethoxy)phenyl]phthalazin-1-amine has a molecular weight of 402.42 g/mol, XLogP of 4.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-methylpiperidin-3-yl]-4-[4-(trifluoromethoxy)phenyl]phthalazin-1-amine is sourced from PubChem (CID 170553920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).