4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-morpholin-4-yl-2H-phthalazin-1-one

C21H22F3N5O2 — CID 172782325

IUPAC4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-morpholin-4-yl-2H-phthalazin-1-one
SMILESC[C@@H](Nc1n[nH]c(=O)c2ccc(N3CCOCC3)cc12)c1cc(N)cc(C(F)(F)F)c1
InChIInChI=1S/C21H22F3N5O2/c1-12(13-8-14(21(22,23)24)10-15(25)9-13)26-19-18-11-16(29-4-6-31-7-5-29)2-3-17(18)20(30)28-27-19/h2-3,8-12H,4-7,25H2,1H3,(H,26,27)(H,28,30)/t12-/m1/s1
InChIKeyOKRFLAHVUDCNPN-GFCCVEGCSA-N
MW433.43 g/mol
LogP3.53
Rot. Bonds4

About 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-morpholin-4-yl-2H-phthalazin-1-one

4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-morpholin-4-yl-2H-phthalazin-1-one (PubChem CID 172782325) has the molecular formula C21H22F3N5O2 and a molecular weight of 433.43 g/mol. Its IUPAC name is 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-morpholin-4-yl-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-morpholin-4-yl-2H-phthalazin-1-one
PubChem CID172782325
Molecular FormulaC21H22F3N5O2
Molecular Weight433.43 g/mol
Exact Mass433.17
IUPAC Name4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-morpholin-4-yl-2H-phthalazin-1-one
SMILESC[C@@H](Nc1n[nH]c(=O)c2ccc(N3CCOCC3)cc12)c1cc(N)cc(C(F)(F)F)c1
InChIInChI=1S/C21H22F3N5O2/c1-12(13-8-14(21(22,23)24)10-15(25)9-13)26-19-18-11-16(29-4-6-31-7-5-29)2-3-17(18)20(30)28-27-19/h2-3,8-12H,4-7,25H2,1H3,(H,26,27)(H,28,30)/t12-/m1/s1
InChIKeyOKRFLAHVUDCNPN-GFCCVEGCSA-N
XLogP3.53
TPSA96.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.43
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-N-methyl-6-morpholin-4-ylquinazoline-2,4-diamine
CID 176726195
N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-amine
CID 176710261
N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-chloro-6-morpholin-4-yl-1,8-naphthyridin-4-amine
CID 176726194
(3S)-3-[1-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-4-oxo-3H-pyrido[3,4-d]pyridazin-7-yl]piperidine-1-carboxylic acid
CID 175455337
[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-iodo-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone
CID 155687163
4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-[(3S)-oxolan-3-yl]oxyphthalazin-1-one
CID 164522674
N-[(1R)-1-(3-fluoro-5-methylphenyl)ethyl]-4-methyl-7-morpholin-4-ylphthalazin-1-amine
CID 158500530
[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-2-chloro-5H-pyrrolo[3,2-d]pyrimidin-6-yl]-morpholin-4-ylmethanone
CID 175179977
4-[10-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]-1,4-oxazepan-5-one
CID 176827440
4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-6-(oxan-4-yl)-5H-pyrrolo[3,4-d]pyrimidin-7-one
CID 155687153
N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-3-(4-ethylpiperazin-1-yl)-1,7-naphthyridin-5-amine
CID 176726167
[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-2-(fluoromethyl)-6-methoxyquinazolin-7-yl]-morpholin-4-ylmethanone
CID 164550469

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-morpholin-4-yl-2H-phthalazin-1-one?
The IUPAC name of 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-morpholin-4-yl-2H-phthalazin-1-one (CID 172782325) is 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-morpholin-4-yl-2H-phthalazin-1-one.
What is the SMILES notation for 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-morpholin-4-yl-2H-phthalazin-1-one?
The canonical SMILES for 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-morpholin-4-yl-2H-phthalazin-1-one is C[C@@H](Nc1n[nH]c(=O)c2ccc(N3CCOCC3)cc12)c1cc(N)cc(C(F)(F)F)c1.
What is the InChIKey of 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-morpholin-4-yl-2H-phthalazin-1-one?
The InChIKey is OKRFLAHVUDCNPN-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H22F3N5O2/c1-12(13-8-14(21(22,23)24)10-15(25)9-13)26-19-18-11-16(29-4-6-31-7-5-29)2-3-17(18)20(30)28-27-19/h2-3,8-12H,4-7,25H2,1H3,(H,26,27)(H,28,30)/t12-/m1/s1.
What are the key properties of 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-morpholin-4-yl-2H-phthalazin-1-one?
4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-morpholin-4-yl-2H-phthalazin-1-one has a molecular weight of 433.43 g/mol, XLogP of 3.53, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-morpholin-4-yl-2H-phthalazin-1-one is sourced from PubChem (CID 172782325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).