4-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-7-[(3S)-oxolan-3-yl]oxyphthalazin-1-amine

C21H19F3N4O4 — CID 176752256

IUPAC4-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-7-[(3S)-oxolan-3-yl]oxyphthalazin-1-amine
SMILESC[C@H](c1cc([N+](=O)[O-])cc(C(F)(F)F)c1)c1nnc(N)c2cc(O[C@H]3CCOC3)ccc12
InChIInChI=1S/C21H19F3N4O4/c1-11(12-6-13(21(22,23)24)8-14(7-12)28(29)30)19-17-3-2-15(32-16-4-5-31-10-16)9-18(17)20(25)27-26-19/h2-3,6-9,11,16H,4-5,10H2,1H3,(H2,25,27)/t11-,16+/m1/s1
InChIKeySKCAQRGQIGCKOC-BZNIZROVSA-N
MW448.40 g/mol
LogP4.46
Rot. Bonds5

About 4-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-7-[(3S)-oxolan-3-yl]oxyphthalazin-1-amine

4-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-7-[(3S)-oxolan-3-yl]oxyphthalazin-1-amine (PubChem CID 176752256) has the molecular formula C21H19F3N4O4 and a molecular weight of 448.40 g/mol. Its IUPAC name is 4-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-7-[(3S)-oxolan-3-yl]oxyphthalazin-1-amine.

Molecular Properties

Compound Name4-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-7-[(3S)-oxolan-3-yl]oxyphthalazin-1-amine
PubChem CID176752256
Molecular FormulaC21H19F3N4O4
Molecular Weight448.40 g/mol
Exact Mass448.14
IUPAC Name4-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-7-[(3S)-oxolan-3-yl]oxyphthalazin-1-amine
SMILESC[C@H](c1cc([N+](=O)[O-])cc(C(F)(F)F)c1)c1nnc(N)c2cc(O[C@H]3CCOC3)ccc12
InChIInChI=1S/C21H19F3N4O4/c1-11(12-6-13(21(22,23)24)8-14(7-12)28(29)30)19-17-3-2-15(32-16-4-5-31-10-16)9-18(17)20(25)27-26-19/h2-3,6-9,11,16H,4-5,10H2,1H3,(H2,25,27)/t11-,16+/m1/s1
InChIKeySKCAQRGQIGCKOC-BZNIZROVSA-N
XLogP4.46
TPSA113.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.40
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-7-[(3S)-oxolan-3-yl]oxypyrazolo[1,5-a]quinazolin-5-amine
CID 175986014
4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-[(3S)-oxolan-3-yl]oxyphthalazin-1-one
CID 164522674
2-chloro-7-methoxy-N-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-6-(oxolan-3-yloxy)quinazolin-4-amine
CID 166476505
2-cyclopropyl-7-methoxy-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-6-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine
CID 166065008
2-[[7-methoxy-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]-6-[(3S)-oxolan-3-yl]oxyquinazolin-2-yl]amino]ethanol
CID 166476367
6-[(3S)-1-acetylpyrrolidin-3-yl]oxy-2-methyl-4-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethylamino]phthalazin-1-one
CID 175375118
7-(oxolan-3-yloxy)phthalazin-1-amine
CID 170159948
5-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2,8-dimethyl-6-[(3S)-oxolan-3-yl]oxyfuro[2,3-h]quinazolin-4-amine
CID 166590949
2-methoxy-4-[(3S)-oxolan-3-yl]oxyaniline
CID 166611371
7-(oxolan-3-yloxy)quinazolin-4-amine
CID 150616160
8-methyl-3-[(3S)-oxolan-3-yl]oxy-N-[1-[3-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyridazin-5-amine
CID 168985309
1-[4-(oxolan-3-yloxy)phenyl]ethanamine
CID 63556855

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-7-[(3S)-oxolan-3-yl]oxyphthalazin-1-amine?
The IUPAC name of 4-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-7-[(3S)-oxolan-3-yl]oxyphthalazin-1-amine (CID 176752256) is 4-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-7-[(3S)-oxolan-3-yl]oxyphthalazin-1-amine.
What is the SMILES notation for 4-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-7-[(3S)-oxolan-3-yl]oxyphthalazin-1-amine?
The canonical SMILES for 4-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-7-[(3S)-oxolan-3-yl]oxyphthalazin-1-amine is C[C@H](c1cc([N+](=O)[O-])cc(C(F)(F)F)c1)c1nnc(N)c2cc(O[C@H]3CCOC3)ccc12.
What is the InChIKey of 4-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-7-[(3S)-oxolan-3-yl]oxyphthalazin-1-amine?
The InChIKey is SKCAQRGQIGCKOC-BZNIZROVSA-N. The full InChI is InChI=1S/C21H19F3N4O4/c1-11(12-6-13(21(22,23)24)8-14(7-12)28(29)30)19-17-3-2-15(32-16-4-5-31-10-16)9-18(17)20(25)27-26-19/h2-3,6-9,11,16H,4-5,10H2,1H3,(H2,25,27)/t11-,16+/m1/s1.
What are the key properties of 4-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-7-[(3S)-oxolan-3-yl]oxyphthalazin-1-amine?
4-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-7-[(3S)-oxolan-3-yl]oxyphthalazin-1-amine has a molecular weight of 448.40 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-7-[(3S)-oxolan-3-yl]oxyphthalazin-1-amine is sourced from PubChem (CID 176752256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).