1-[4-methoxy-2-(trifluoromethyl)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-amine

C21H25F3N4O — CID 171852052

IUPAC1-[4-methoxy-2-(trifluoromethyl)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-amine
SMILESCOc1ccc(-c2nnc(N[C@@H]3CCCN(C)C3)c3c2CCC3)c(C(F)(F)F)c1
InChIInChI=1S/C21H25F3N4O/c1-28-10-4-5-13(12-28)25-20-16-7-3-6-15(16)19(26-27-20)17-9-8-14(29-2)11-18(17)21(22,23)24/h8-9,11,13H,3-7,10,12H2,1-2H3,(H,25,27)/t13-/m1/s1
InChIKeyDTSRXVHHQQXILE-CYBMUJFWSA-N
MW406.45 g/mol
LogP4.17
Rot. Bonds4

About 1-[4-methoxy-2-(trifluoromethyl)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-amine

1-[4-methoxy-2-(trifluoromethyl)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-amine (PubChem CID 171852052) has the molecular formula C21H25F3N4O and a molecular weight of 406.45 g/mol. Its IUPAC name is 1-[4-methoxy-2-(trifluoromethyl)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-amine.

Molecular Properties

Compound Name1-[4-methoxy-2-(trifluoromethyl)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-amine
PubChem CID171852052
Molecular FormulaC21H25F3N4O
Molecular Weight406.45 g/mol
Exact Mass406.20
IUPAC Name1-[4-methoxy-2-(trifluoromethyl)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-amine
SMILESCOc1ccc(-c2nnc(N[C@@H]3CCCN(C)C3)c3c2CCC3)c(C(F)(F)F)c1
InChIInChI=1S/C21H25F3N4O/c1-28-10-4-5-13(12-28)25-20-16-7-3-6-15(16)19(26-27-20)17-9-8-14(29-2)11-18(17)21(22,23)24/h8-9,11,13H,3-7,10,12H2,1-2H3,(H,25,27)/t13-/m1/s1
InChIKeyDTSRXVHHQQXILE-CYBMUJFWSA-N
XLogP4.17
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.45
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-methoxy-2-(trifluoromethyl)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-amine?
The IUPAC name of 1-[4-methoxy-2-(trifluoromethyl)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-amine (CID 171852052) is 1-[4-methoxy-2-(trifluoromethyl)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-amine.
What is the SMILES notation for 1-[4-methoxy-2-(trifluoromethyl)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-amine?
The canonical SMILES for 1-[4-methoxy-2-(trifluoromethyl)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-amine is COc1ccc(-c2nnc(N[C@@H]3CCCN(C)C3)c3c2CCC3)c(C(F)(F)F)c1.
What is the InChIKey of 1-[4-methoxy-2-(trifluoromethyl)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-amine?
The InChIKey is DTSRXVHHQQXILE-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H25F3N4O/c1-28-10-4-5-13(12-28)25-20-16-7-3-6-15(16)19(26-27-20)17-9-8-14(29-2)11-18(17)21(22,23)24/h8-9,11,13H,3-7,10,12H2,1-2H3,(H,25,27)/t13-/m1/s1.
What are the key properties of 1-[4-methoxy-2-(trifluoromethyl)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-amine?
1-[4-methoxy-2-(trifluoromethyl)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-amine has a molecular weight of 406.45 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methoxy-2-(trifluoromethyl)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-amine is sourced from PubChem (CID 171852052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).