1-[5-(pyrimidin-5-ylmethylamino)-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one

C24H21F3N4O — CID 170736092

IUPAC1-[5-(pyrimidin-5-ylmethylamino)-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCc2c(cc(-c3ccc(C(F)(F)F)cc3)cc2NCc2cncnc2)C1
InChIInChI=1S/C24H21F3N4O/c1-2-23(32)31-8-7-21-19(14-31)9-18(17-3-5-20(6-4-17)24(25,26)27)10-22(21)30-13-16-11-28-15-29-12-16/h2-6,9-12,15,30H,1,7-8,13-14H2
InChIKeyALLCCQGRBNNYNV-UHFFFAOYSA-N
MW438.45 g/mol
LogP4.85
Rot. Bonds5

About 1-[5-(pyrimidin-5-ylmethylamino)-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one

1-[5-(pyrimidin-5-ylmethylamino)-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one (PubChem CID 170736092) has the molecular formula C24H21F3N4O and a molecular weight of 438.45 g/mol. Its IUPAC name is 1-[5-(pyrimidin-5-ylmethylamino)-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[5-(pyrimidin-5-ylmethylamino)-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
PubChem CID170736092
Molecular FormulaC24H21F3N4O
Molecular Weight438.45 g/mol
Exact Mass438.17
IUPAC Name1-[5-(pyrimidin-5-ylmethylamino)-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCc2c(cc(-c3ccc(C(F)(F)F)cc3)cc2NCc2cncnc2)C1
InChIInChI=1S/C24H21F3N4O/c1-2-23(32)31-8-7-21-19(14-31)9-18(17-3-5-20(6-4-17)24(25,26)27)10-22(21)30-13-16-11-28-15-29-12-16/h2-6,9-12,15,30H,1,7-8,13-14H2
InChIKeyALLCCQGRBNNYNV-UHFFFAOYSA-N
XLogP4.85
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.45
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[6-(benzylamino)-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 170736109
1-[4-(1-methyltriazol-4-yl)-2-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]prop-2-en-1-one
CID 169130141
1-[7-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 166129983
1-[7-[difluoro-[6-(trifluoromethyl)-3-pyridinyl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 171473778
(E)-4-(dimethylamino)-1-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]but-2-en-1-one
CID 170736195
5-methyl-8-prop-2-enoyl-3-(trifluoromethyl)-9,10-dihydro-7H-pyrido[3,4-c][1,5]naphthyridin-6-one
CID 167172931
1-pyrrolidin-1-ylprop-2-en-1-one;[4-(trifluoromethyl)phenyl]methanamine
CID 155732722
1-[7-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 166129994
1-[3-pyridin-4-yl-2-[4-(trifluoromethyl)anilino]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
CID 170327347
1-[(3S)-3-[[4-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]prop-2-en-1-one
CID 155353379
1-[(3R,4R)-3-(4-pyrimidin-5-yltriazol-1-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one
CID 166100714
N-(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-6-yl)-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide
CID 172888637

Frequently Asked Questions

What is the IUPAC name of 1-[5-(pyrimidin-5-ylmethylamino)-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one?
The IUPAC name of 1-[5-(pyrimidin-5-ylmethylamino)-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one (CID 170736092) is 1-[5-(pyrimidin-5-ylmethylamino)-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[5-(pyrimidin-5-ylmethylamino)-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one?
The canonical SMILES for 1-[5-(pyrimidin-5-ylmethylamino)-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one is C=CC(=O)N1CCc2c(cc(-c3ccc(C(F)(F)F)cc3)cc2NCc2cncnc2)C1.
What is the InChIKey of 1-[5-(pyrimidin-5-ylmethylamino)-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one?
The InChIKey is ALLCCQGRBNNYNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N4O/c1-2-23(32)31-8-7-21-19(14-31)9-18(17-3-5-20(6-4-17)24(25,26)27)10-22(21)30-13-16-11-28-15-29-12-16/h2-6,9-12,15,30H,1,7-8,13-14H2.
What are the key properties of 1-[5-(pyrimidin-5-ylmethylamino)-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one?
1-[5-(pyrimidin-5-ylmethylamino)-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one has a molecular weight of 438.45 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(pyrimidin-5-ylmethylamino)-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one is sourced from PubChem (CID 170736092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).