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

C25H23F3N2O — CID 172916375

IUPACN-[(1S)-1-phenylethyl]-5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESC[C@H](NC(=O)N1CCc2c(cccc2-c2ccc(C(F)(F)F)cc2)C1)c1ccccc1
InChIInChI=1S/C25H23F3N2O/c1-17(18-6-3-2-4-7-18)29-24(31)30-15-14-23-20(16-30)8-5-9-22(23)19-10-12-21(13-11-19)25(26,27)28/h2-13,17H,14-16H2,1H3,(H,29,31)/t17-/m0/s1
InChIKeyFDBXVSQDLWMMET-KRWDZBQOSA-N
MW424.47 g/mol
LogP6.20
Rot. Bonds3

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

N-[(1S)-1-phenylethyl]-5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 172916375) has the molecular formula C25H23F3N2O and a molecular weight of 424.47 g/mol. Its IUPAC name is N-[(1S)-1-phenylethyl]-5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-phenylethyl]-5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID172916375
Molecular FormulaC25H23F3N2O
Molecular Weight424.47 g/mol
Exact Mass424.18
IUPAC NameN-[(1S)-1-phenylethyl]-5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESC[C@H](NC(=O)N1CCc2c(cccc2-c2ccc(C(F)(F)F)cc2)C1)c1ccccc1
InChIInChI=1S/C25H23F3N2O/c1-17(18-6-3-2-4-7-18)29-24(31)30-15-14-23-20(16-30)8-5-9-22(23)19-10-12-21(13-11-19)25(26,27)28/h2-13,17H,14-16H2,1H3,(H,29,31)/t17-/m0/s1
InChIKeyFDBXVSQDLWMMET-KRWDZBQOSA-N
XLogP6.20
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.47
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

Vestipitant
CID 9832383
(2R,4S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(dimethylamino)-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide
CID 9872808
(2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(dimethylamino)-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide
CID 10152974
(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,4R)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(dimethylamino)-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide
CID 51003055
(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
[2-[3,5-bis(trifluoromethyl)phenyl]-1,3-diazinan-1-yl]-[(2S)-2-(4-fluoro-2-methylphenyl)piperazin-1-yl]methanone
CID 46224962
(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 N-[(1S)-1-phenylethyl]-5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of N-[(1S)-1-phenylethyl]-5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 172916375) is N-[(1S)-1-phenylethyl]-5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for N-[(1S)-1-phenylethyl]-5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for N-[(1S)-1-phenylethyl]-5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is C[C@H](NC(=O)N1CCc2c(cccc2-c2ccc(C(F)(F)F)cc2)C1)c1ccccc1.
What is the InChIKey of N-[(1S)-1-phenylethyl]-5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is FDBXVSQDLWMMET-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H23F3N2O/c1-17(18-6-3-2-4-7-18)29-24(31)30-15-14-23-20(16-30)8-5-9-22(23)19-10-12-21(13-11-19)25(26,27)28/h2-13,17H,14-16H2,1H3,(H,29,31)/t17-/m0/s1.
What are the key properties of N-[(1S)-1-phenylethyl]-5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
N-[(1S)-1-phenylethyl]-5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 424.47 g/mol, XLogP of 6.20, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-phenylethyl]-5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 172916375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).