3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[4-(trifluoromethyl)phenyl]azetidine-1-carboxamide

C20H20F3N3O — CID 121153604

IUPAC3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[4-(trifluoromethyl)phenyl]azetidine-1-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)N1CC(N2CCc3ccccc3C2)C1
InChIInChI=1S/C20H20F3N3O/c21-20(22,23)16-5-7-17(8-6-16)24-19(27)26-12-18(13-26)25-10-9-14-3-1-2-4-15(14)11-25/h1-8,18H,9-13H2,(H,24,27)
InChIKeyPMFNBUYKYSHYOY-UHFFFAOYSA-N
MW375.39 g/mol
LogP3.98
Rot. Bonds2

About 3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[4-(trifluoromethyl)phenyl]azetidine-1-carboxamide

3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[4-(trifluoromethyl)phenyl]azetidine-1-carboxamide (PubChem CID 121153604) has the molecular formula C20H20F3N3O and a molecular weight of 375.39 g/mol. Its IUPAC name is 3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[4-(trifluoromethyl)phenyl]azetidine-1-carboxamide.

Molecular Properties

Compound Name3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[4-(trifluoromethyl)phenyl]azetidine-1-carboxamide
PubChem CID121153604
Molecular FormulaC20H20F3N3O
Molecular Weight375.39 g/mol
Exact Mass375.16
IUPAC Name3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[4-(trifluoromethyl)phenyl]azetidine-1-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)N1CC(N2CCc3ccccc3C2)C1
InChIInChI=1S/C20H20F3N3O/c21-20(22,23)16-5-7-17(8-6-16)24-19(27)26-12-18(13-26)25-10-9-14-3-1-2-4-15(14)11-25/h1-8,18H,9-13H2,(H,24,27)
InChIKeyPMFNBUYKYSHYOY-UHFFFAOYSA-N
XLogP3.98
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.39
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-methylphenyl)azetidine-1-carboxamide
CID 121153626
3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-[4-(trifluoromethyl)phenyl]azetidine-1-carboxamide
CID 121154515
(8aS)-3-oxo-N-[4-(trifluoromethyl)phenyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazine-7-carboxamide
CID 95974335
3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2,4-dimethoxyphenyl)azetidine-1-carboxamide
CID 121153630
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]butan-1-one;hydrochloride
CID 121017114
N-phenyl-3-pyrrolidin-1-ylazetidine-1-carboxamide
CID 23140407
N-[2-(1-methylpiperidin-4-yl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-(trifluoromethyl)benzamide
CID 25298907
N-(4-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 846926
2-cyclopropyl-1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]ethanone
CID 121153583
(2-chlorophenyl)-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]methanone
CID 121017117
(3R)-3-(trifluoromethyl)-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 51944575
(3R)-3-(triazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
CID 99877427

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[4-(trifluoromethyl)phenyl]azetidine-1-carboxamide?
The IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[4-(trifluoromethyl)phenyl]azetidine-1-carboxamide (CID 121153604) is 3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[4-(trifluoromethyl)phenyl]azetidine-1-carboxamide.
What is the SMILES notation for 3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[4-(trifluoromethyl)phenyl]azetidine-1-carboxamide?
The canonical SMILES for 3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[4-(trifluoromethyl)phenyl]azetidine-1-carboxamide is O=C(Nc1ccc(C(F)(F)F)cc1)N1CC(N2CCc3ccccc3C2)C1.
What is the InChIKey of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[4-(trifluoromethyl)phenyl]azetidine-1-carboxamide?
The InChIKey is PMFNBUYKYSHYOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3O/c21-20(22,23)16-5-7-17(8-6-16)24-19(27)26-12-18(13-26)25-10-9-14-3-1-2-4-15(14)11-25/h1-8,18H,9-13H2,(H,24,27).
What are the key properties of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[4-(trifluoromethyl)phenyl]azetidine-1-carboxamide?
3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[4-(trifluoromethyl)phenyl]azetidine-1-carboxamide has a molecular weight of 375.39 g/mol, XLogP of 3.98, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[4-(trifluoromethyl)phenyl]azetidine-1-carboxamide is sourced from PubChem (CID 121153604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).