1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide

C21H19F3N2O2 — CID 108977296

IUPAC1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)C1(C(=O)N2CCc3ccccc3C2)CC1
InChIInChI=1S/C21H19F3N2O2/c22-21(23,24)16-6-3-7-17(12-16)25-18(27)20(9-10-20)19(28)26-11-8-14-4-1-2-5-15(14)13-26/h1-7,12H,8-11,13H2,(H,25,27)
InChIKeyWICMKKDVDFWRJA-UHFFFAOYSA-N
MW388.39 g/mol
LogP4.01
Rot. Bonds3

About 1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide

1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide (PubChem CID 108977296) has the molecular formula C21H19F3N2O2 and a molecular weight of 388.39 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
PubChem CID108977296
Molecular FormulaC21H19F3N2O2
Molecular Weight388.39 g/mol
Exact Mass388.14
IUPAC Name1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)C1(C(=O)N2CCc3ccccc3C2)CC1
InChIInChI=1S/C21H19F3N2O2/c22-21(23,24)16-6-3-7-17(12-16)25-18(27)20(9-10-20)19(28)26-11-8-14-4-1-2-5-15(14)13-26/h1-7,12H,8-11,13H2,(H,25,27)
InChIKeyWICMKKDVDFWRJA-UHFFFAOYSA-N
XLogP4.01
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.39
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-(4-acetylpiperazine-1-carbonyl)-N-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 108974517
1-(4-ethylpiperazine-1-carbonyl)-N-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 108974193
1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(2-ethylphenyl)cyclopropane-1-carboxamide
CID 108977259
1-N-(4-fluorophenyl)-1-N'-[3-(trifluoromethyl)phenyl]cyclopropane-1,1-dicarboxamide
CID 108982389
N-(3-chloro-2-methylphenyl)-1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxamide
CID 108977275
1-N-(2-morpholin-4-ylethyl)-1-N'-[3-(trifluoromethyl)phenyl]cyclopropane-1,1-dicarboxamide
CID 108973686
N-(2-chloro-4,6-dimethylphenyl)-1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxamide
CID 108977280
1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(2-methyl-6-propan-2-ylphenyl)cyclopropane-1-carboxamide
CID 108977267
1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(2-methoxy-5-methylphenyl)cyclopropane-1-carboxamide
CID 108977289
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[3-(trifluoromethyl)phenyl]pyridine-4-carboxamide
CID 109172440
1-phenyl-N-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 2526231
1-acetyl-4-phenyl-N-[3-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 39888148

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide (CID 108977296) is 1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide is O=C(Nc1cccc(C(F)(F)F)c1)C1(C(=O)N2CCc3ccccc3C2)CC1.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?
The InChIKey is WICMKKDVDFWRJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N2O2/c22-21(23,24)16-6-3-7-17(12-16)25-18(27)20(9-10-20)19(28)26-11-8-14-4-1-2-5-15(14)13-26/h1-7,12H,8-11,13H2,(H,25,27).
What are the key properties of 1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?
1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide has a molecular weight of 388.39 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 108977296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).