1-propyl-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

C20H21F3N2O — CID 118917965

IUPAC1-propyl-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCCCC1c2cccc(-c3cccc(C(F)(F)F)c3)c2CCN1C(N)=O
InChIInChI=1S/C20H21F3N2O/c1-2-5-18-17-9-4-8-15(16(17)10-11-25(18)19(24)26)13-6-3-7-14(12-13)20(21,22)23/h3-4,6-9,12,18H,2,5,10-11H2,1H3,(H2,24,26)
InChIKeyCIWOXWRQHBLCFV-UHFFFAOYSA-N
MW362.40 g/mol
LogP5.15
Rot. Bonds3

About 1-propyl-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

1-propyl-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 118917965) has the molecular formula C20H21F3N2O and a molecular weight of 362.40 g/mol. Its IUPAC name is 1-propyl-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound Name1-propyl-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID118917965
Molecular FormulaC20H21F3N2O
Molecular Weight362.40 g/mol
Exact Mass362.16
IUPAC Name1-propyl-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCCCC1c2cccc(-c3cccc(C(F)(F)F)c3)c2CCN1C(N)=O
InChIInChI=1S/C20H21F3N2O/c1-2-5-18-17-9-4-8-15(16(17)10-11-25(18)19(24)26)13-6-3-7-14(12-13)20(21,22)23/h3-4,6-9,12,18H,2,5,10-11H2,1H3,(H2,24,26)
InChIKeyCIWOXWRQHBLCFV-UHFFFAOYSA-N
XLogP5.15
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.40
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(1S)-1-propyl-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 92711991
1-ethyl-4-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid
CID 117223527
2-methyl-3-[3-(trifluoromethyl)phenyl]benzoic acid
CID 53227606
2-(trifluoromethyl)-3-[3-(trifluoromethyl)phenyl]benzamide
CID 173180452
ethyl 3-[2-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-8-yl]benzoate
CID 67190183
cyclopentyl-[5,6-difluoro-1-[2-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 69207275
3-[[3-oxo-7-[3-(trifluoromethyl)phenyl]-1,2-dihydroinden-2-yl]methyl]benzoic acid
CID 86279711
5-amino-2-[3-(trifluoromethyl)phenyl]benzamide
CID 174888951
2-(tert-butylcarbamoyl)-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid
CID 118917162
2-[(4-acetylphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]-2,3-dihydroinden-1-one
CID 118124480
4-fluoro-3-[3-(trifluoromethyl)phenyl]benzoic acid
CID 52984137
1-methyl-3-[3-(trifluoromethyl)phenyl]pyrrole-2-carboxylic acid
CID 117222908

Frequently Asked Questions

What is the IUPAC name of 1-propyl-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of 1-propyl-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 118917965) is 1-propyl-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for 1-propyl-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for 1-propyl-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is CCCC1c2cccc(-c3cccc(C(F)(F)F)c3)c2CCN1C(N)=O.
What is the InChIKey of 1-propyl-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is CIWOXWRQHBLCFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N2O/c1-2-5-18-17-9-4-8-15(16(17)10-11-25(18)19(24)26)13-6-3-7-14(12-13)20(21,22)23/h3-4,6-9,12,18H,2,5,10-11H2,1H3,(H2,24,26).
What are the key properties of 1-propyl-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
1-propyl-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 362.40 g/mol, XLogP of 5.15, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propyl-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 118917965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).