methyl 2-(1-prop-2-enoylpiperidine-3-carbonyl)-8-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylate

C21H23F3N2O4 — CID 166413088

IUPACmethyl 2-(1-prop-2-enoylpiperidine-3-carbonyl)-8-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylate
SMILESC=CC(=O)N1CCCC(C(=O)N2Cc3c(cccc3C(F)(F)F)C(C(=O)OC)C2)C1
InChIInChI=1S/C21H23F3N2O4/c1-3-18(27)25-9-5-6-13(10-25)19(28)26-11-15-14(16(12-26)20(29)30-2)7-4-8-17(15)21(22,23)24/h3-4,7-8,13,16H,1,5-6,9-12H2,2H3
InChIKeyMQXZEZKGHFFMAE-UHFFFAOYSA-N
MW424.42 g/mol
LogP2.73
Rot. Bonds3

About methyl 2-(1-prop-2-enoylpiperidine-3-carbonyl)-8-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylate

methyl 2-(1-prop-2-enoylpiperidine-3-carbonyl)-8-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylate (PubChem CID 166413088) has the molecular formula C21H23F3N2O4 and a molecular weight of 424.42 g/mol. Its IUPAC name is methyl 2-(1-prop-2-enoylpiperidine-3-carbonyl)-8-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(1-prop-2-enoylpiperidine-3-carbonyl)-8-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylate
PubChem CID166413088
Molecular FormulaC21H23F3N2O4
Molecular Weight424.42 g/mol
Exact Mass424.16
IUPAC Namemethyl 2-(1-prop-2-enoylpiperidine-3-carbonyl)-8-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylate
SMILESC=CC(=O)N1CCCC(C(=O)N2Cc3c(cccc3C(F)(F)F)C(C(=O)OC)C2)C1
InChIInChI=1S/C21H23F3N2O4/c1-3-18(27)25-9-5-6-13(10-25)19(28)26-11-15-14(16(12-26)20(29)30-2)7-4-8-17(15)21(22,23)24/h3-4,7-8,13,16H,1,5-6,9-12H2,2H3
InChIKeyMQXZEZKGHFFMAE-UHFFFAOYSA-N
XLogP2.73
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.42
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[4-[2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one
CID 166413105
methyl (3R)-1-[2-(trifluoromethyl)benzoyl]piperidine-3-carboxylate
CID 97355286
1-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]prop-2-en-1-one
CID 166411334
1-[3-(7-acetyl-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)piperidin-1-yl]prop-2-en-1-one
CID 166411310
1-[3-[3-[(2-chloro-6-fluorophenyl)methyl]azetidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one
CID 166412990
methyl (3S)-1-[(E)-3-(3-methylphenyl)prop-2-enoyl]piperidine-3-carboxylate
CID 78919453
1-[3-[4-(1-methylpyrrol-3-yl)sulfonylpiperazine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one
CID 166411448
1-[3-(1-phenyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)piperidin-1-yl]prop-2-en-1-one
CID 154856754
1-prop-2-enoyl-N-[3-[4-(trifluoromethyl)phenyl]cyclobutyl]piperidine-3-carboxamide
CID 166412820
N-(3-ethynylphenyl)-N-methyl-1-prop-2-enoylpiperidine-3-carboxamide
CID 166412944
N-tert-butyl-1-prop-2-enoylpiperidine-3-carboxamide
CID 138719004
methyl 1-(2,3-dihydro-1H-indene-2-carbonyl)piperidine-3-carboxylate
CID 112531649

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-prop-2-enoylpiperidine-3-carbonyl)-8-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylate?
The IUPAC name of methyl 2-(1-prop-2-enoylpiperidine-3-carbonyl)-8-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylate (CID 166413088) is methyl 2-(1-prop-2-enoylpiperidine-3-carbonyl)-8-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylate.
What is the SMILES notation for methyl 2-(1-prop-2-enoylpiperidine-3-carbonyl)-8-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylate?
The canonical SMILES for methyl 2-(1-prop-2-enoylpiperidine-3-carbonyl)-8-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylate is C=CC(=O)N1CCCC(C(=O)N2Cc3c(cccc3C(F)(F)F)C(C(=O)OC)C2)C1.
What is the InChIKey of methyl 2-(1-prop-2-enoylpiperidine-3-carbonyl)-8-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylate?
The InChIKey is MQXZEZKGHFFMAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N2O4/c1-3-18(27)25-9-5-6-13(10-25)19(28)26-11-15-14(16(12-26)20(29)30-2)7-4-8-17(15)21(22,23)24/h3-4,7-8,13,16H,1,5-6,9-12H2,2H3.
What are the key properties of methyl 2-(1-prop-2-enoylpiperidine-3-carbonyl)-8-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylate?
methyl 2-(1-prop-2-enoylpiperidine-3-carbonyl)-8-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylate has a molecular weight of 424.42 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-prop-2-enoylpiperidine-3-carbonyl)-8-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylate is sourced from PubChem (CID 166413088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).