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

C21H18F3N3O — CID 59536385

IUPAC(1R)-N-(1-cyanocyclopropyl)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESN#CC1(NC(=O)N2CCc3ccccc3[C@H]2c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C21H18F3N3O/c22-21(23,24)16-7-5-15(6-8-16)18-17-4-2-1-3-14(17)9-12-27(18)19(28)26-20(13-25)10-11-20/h1-8,18H,9-12H2,(H,26,28)/t18-/m1/s1
InChIKeyMCEYETOKILYOIL-GOSISDBHSA-N
MW385.39 g/mol
LogP4.42
Rot. Bonds2

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

(1R)-N-(1-cyanocyclopropyl)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 59536385) has the molecular formula C21H18F3N3O and a molecular weight of 385.39 g/mol. Its IUPAC name is (1R)-N-(1-cyanocyclopropyl)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound Name(1R)-N-(1-cyanocyclopropyl)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID59536385
Molecular FormulaC21H18F3N3O
Molecular Weight385.39 g/mol
Exact Mass385.14
IUPAC Name(1R)-N-(1-cyanocyclopropyl)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESN#CC1(NC(=O)N2CCc3ccccc3[C@H]2c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C21H18F3N3O/c22-21(23,24)16-7-5-15(6-8-16)18-17-4-2-1-3-14(17)9-12-27(18)19(28)26-20(13-25)10-11-20/h1-8,18H,9-12H2,(H,26,28)/t18-/m1/s1
InChIKeyMCEYETOKILYOIL-GOSISDBHSA-N
XLogP4.42
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.39
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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)-N-[(2S)-3-methylbutan-2-yl]-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 59536336
(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
N-(4-cyano-2-methylphenyl)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 69095014
[2-methyl-1-oxo-1-[(1R)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-yl] acetate
CID 59536313
[3-[[(1R)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]carbamic acid
CID 156506287
tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methylidene]carbamate
CID 70837270
4-oxo-4-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide
CID 129384283
[3,5-bis(trifluoromethyl)phenyl]-[(1R)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 92772834
(1S)-N-(3-acetamido-1-bicyclo[1.1.1]pentanyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide;molecular hydrogen
CID 156795998
(1S)-N-[(3S)-3-amino-1-bicyclo[2.1.1]hexanyl]-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 156525519

Frequently Asked Questions

What is the IUPAC name of (1R)-N-(1-cyanocyclopropyl)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of (1R)-N-(1-cyanocyclopropyl)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 59536385) is (1R)-N-(1-cyanocyclopropyl)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for (1R)-N-(1-cyanocyclopropyl)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for (1R)-N-(1-cyanocyclopropyl)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is N#CC1(NC(=O)N2CCc3ccccc3[C@H]2c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of (1R)-N-(1-cyanocyclopropyl)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is MCEYETOKILYOIL-GOSISDBHSA-N. The full InChI is InChI=1S/C21H18F3N3O/c22-21(23,24)16-7-5-15(6-8-16)18-17-4-2-1-3-14(17)9-12-27(18)19(28)26-20(13-25)10-11-20/h1-8,18H,9-12H2,(H,26,28)/t18-/m1/s1.
What are the key properties of (1R)-N-(1-cyanocyclopropyl)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
(1R)-N-(1-cyanocyclopropyl)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 385.39 g/mol, XLogP of 4.42, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-(1-cyanocyclopropyl)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 59536385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).