(1R)-N-[(2S)-3-methylbutan-2-yl]-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

C22H25F3N2O — CID 59536336

IUPAC(1R)-N-[(2S)-3-methylbutan-2-yl]-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCC(C)[C@H](C)NC(=O)N1CCc2ccccc2[C@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H25F3N2O/c1-14(2)15(3)26-21(28)27-13-12-16-6-4-5-7-19(16)20(27)17-8-10-18(11-9-17)22(23,24)25/h4-11,14-15,20H,12-13H2,1-3H3,(H,26,28)/t15-,20+/m0/s1
InChIKeyRAPAGSCHGDYYGF-MGPUTAFESA-N
MW390.45 g/mol
LogP5.41
Rot. Bonds3

About (1R)-N-[(2S)-3-methylbutan-2-yl]-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

(1R)-N-[(2S)-3-methylbutan-2-yl]-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 59536336) has the molecular formula C22H25F3N2O and a molecular weight of 390.45 g/mol. Its IUPAC name is (1R)-N-[(2S)-3-methylbutan-2-yl]-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound Name(1R)-N-[(2S)-3-methylbutan-2-yl]-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID59536336
Molecular FormulaC22H25F3N2O
Molecular Weight390.45 g/mol
Exact Mass390.19
IUPAC Name(1R)-N-[(2S)-3-methylbutan-2-yl]-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCC(C)[C@H](C)NC(=O)N1CCc2ccccc2[C@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H25F3N2O/c1-14(2)15(3)26-21(28)27-13-12-16-6-4-5-7-19(16)20(27)17-8-10-18(11-9-17)22(23,24)25/h4-11,14-15,20H,12-13H2,1-3H3,(H,26,28)/t15-,20+/m0/s1
InChIKeyRAPAGSCHGDYYGF-MGPUTAFESA-N
XLogP5.41
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.45
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(1R)-N-propan-2-yl-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 90655359
(1R)-1-[4-(trifluoromethyl)phenyl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 42634918
(1R)-N-[3-(trifluoromethyl)phenyl]-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 59536396
(1R)-N-(1-cyanocyclopropyl)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 59536385
[2-methyl-1-oxo-1-[(1R)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-yl] acetate
CID 59536313
N-[(1R)-1-phenylethyl]-8-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-1,7-naphthyridine-7-carboxamide
CID 68895135
N-(4-cyano-2-methylphenyl)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 69095014
tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methylidene]carbamate
CID 70837270
[3,5-bis(trifluoromethyl)phenyl]-[(1R)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 92772834
propan-2-yl 2-[[1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]benzoate
CID 138974772
4-oxo-4-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide
CID 129384283
(1S)-N,1-bis(4-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 92767297

Frequently Asked Questions

What is the IUPAC name of (1R)-N-[(2S)-3-methylbutan-2-yl]-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of (1R)-N-[(2S)-3-methylbutan-2-yl]-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 59536336) is (1R)-N-[(2S)-3-methylbutan-2-yl]-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for (1R)-N-[(2S)-3-methylbutan-2-yl]-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for (1R)-N-[(2S)-3-methylbutan-2-yl]-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is CC(C)[C@H](C)NC(=O)N1CCc2ccccc2[C@H]1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (1R)-N-[(2S)-3-methylbutan-2-yl]-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is RAPAGSCHGDYYGF-MGPUTAFESA-N. The full InChI is InChI=1S/C22H25F3N2O/c1-14(2)15(3)26-21(28)27-13-12-16-6-4-5-7-19(16)20(27)17-8-10-18(11-9-17)22(23,24)25/h4-11,14-15,20H,12-13H2,1-3H3,(H,26,28)/t15-,20+/m0/s1.
What are the key properties of (1R)-N-[(2S)-3-methylbutan-2-yl]-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
(1R)-N-[(2S)-3-methylbutan-2-yl]-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 390.45 g/mol, XLogP of 5.41, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-[(2S)-3-methylbutan-2-yl]-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 59536336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).