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

C22H23F3N2O — CID 59536275

IUPAC(1R)-N-(2,2-dimethylcyclopropyl)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCC1(C)CC1NC(=O)N1CCc2ccccc2[C@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H23F3N2O/c1-21(2)13-18(21)26-20(28)27-12-11-14-5-3-4-6-17(14)19(27)15-7-9-16(10-8-15)22(23,24)25/h3-10,18-19H,11-13H2,1-2H3,(H,26,28)/t18?,19-/m1/s1
InChIKeyYKKBKJBFCBNWKE-MUMRKEEXSA-N
MW388.43 g/mol
LogP5.16
Rot. Bonds2

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

(1R)-N-(2,2-dimethylcyclopropyl)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 59536275) has the molecular formula C22H23F3N2O and a molecular weight of 388.43 g/mol. Its IUPAC name is (1R)-N-(2,2-dimethylcyclopropyl)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound Name(1R)-N-(2,2-dimethylcyclopropyl)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID59536275
Molecular FormulaC22H23F3N2O
Molecular Weight388.43 g/mol
Exact Mass388.18
IUPAC Name(1R)-N-(2,2-dimethylcyclopropyl)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCC1(C)CC1NC(=O)N1CCc2ccccc2[C@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H23F3N2O/c1-21(2)13-18(21)26-20(28)27-12-11-14-5-3-4-6-17(14)19(27)15-7-9-16(10-8-15)22(23,24)25/h3-10,18-19H,11-13H2,1-2H3,(H,26,28)/t18?,19-/m1/s1
InChIKeyYKKBKJBFCBNWKE-MUMRKEEXSA-N
XLogP5.16
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.43
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (1R)-N-(2,2-dimethylcyclopropyl)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide with MolForge

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Related Compounds

Vestipitant
CID 9832383
4-benzhydryl-N-butylpiperazine-1-carboxamide
CID 2809754
(2S)-4-(2,5-difluorophenyl)-N-methyl-2-phenyl-N-(piperidin-4-yl)-2,5-dihydro-1H-pyrrole-1-carboxamide
CID 11675645
2-(N-Butylcarbamoyl)-1,2,3,4-tetrahydroisoquinoline
CID 2900185
(2S)-N-[1-[3,5-bis(trifluoromethyl)phenyl]cyclopropyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperazine-1-carboxamide
CID 24969353
(2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperazine-1-carboxamide
CID 44140365
(2R,4S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(cyclopropylamino)-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide
CID 51002995
(2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methyl-4-(methylamino)piperidine-1-carboxamide
CID 53320128
[6-[3,5-bis(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2S)-2-(4-fluoro-2-methylphenyl)piperazin-1-yl]methanone
CID 46224928
3-methyl-3-phenyl-N-((1S,2R)-2-phenylcyclopropyl)piperidine-1-carboxamide
CID 46882917
(2R,4S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(cyclobutylamino)-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide
CID 51002996
N-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 3255338

Frequently Asked Questions

What is the IUPAC name of (1R)-N-(2,2-dimethylcyclopropyl)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of (1R)-N-(2,2-dimethylcyclopropyl)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 59536275) is (1R)-N-(2,2-dimethylcyclopropyl)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for (1R)-N-(2,2-dimethylcyclopropyl)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for (1R)-N-(2,2-dimethylcyclopropyl)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is CC1(C)CC1NC(=O)N1CCc2ccccc2[C@H]1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (1R)-N-(2,2-dimethylcyclopropyl)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is YKKBKJBFCBNWKE-MUMRKEEXSA-N. The full InChI is InChI=1S/C22H23F3N2O/c1-21(2)13-18(21)26-20(28)27-12-11-14-5-3-4-6-17(14)19(27)15-7-9-16(10-8-15)22(23,24)25/h3-10,18-19H,11-13H2,1-2H3,(H,26,28)/t18?,19-/m1/s1.
What are the key properties of (1R)-N-(2,2-dimethylcyclopropyl)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
(1R)-N-(2,2-dimethylcyclopropyl)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 388.43 g/mol, XLogP of 5.16, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-(2,2-dimethylcyclopropyl)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 59536275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).