(2S)-3-[5-(6,8-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid

C34H37F6N3O5 — CID 170588082

IUPAC(2S)-3-[5-(6,8-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid
SMILESCOc1cc2c(c(OC)c1-c1cccc3c(C[C@H](NC(=O)C4(C(F)(F)F)CCN(CC(F)(F)F)CC4)C(=O)O)cccc13)CN(C)CC2
InChIInChI=1S/C34H37F6N3O5/c1-42-13-10-21-17-27(47-2)28(29(48-3)25(21)18-42)24-9-5-7-22-20(6-4-8-23(22)24)16-26(30(44)45)41-31(46)32(34(38,39)40)11-14-43(15-12-32)19-33(35,36)37/h4-9,17,26H,10-16,18-19H2,1-3H3,(H,41,46)(H,44,45)/t26-/m0/s1
InChIKeyYKLCWSSUQNFRBP-SANMLTNESA-N
MW681.67 g/mol
LogP5.83
Rot. Bonds9

About (2S)-3-[5-(6,8-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid

(2S)-3-[5-(6,8-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid (PubChem CID 170588082) has the molecular formula C34H37F6N3O5 and a molecular weight of 681.67 g/mol. Its IUPAC name is (2S)-3-[5-(6,8-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[5-(6,8-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid
PubChem CID170588082
Molecular FormulaC34H37F6N3O5
Molecular Weight681.67 g/mol
Exact Mass681.26
IUPAC Name(2S)-3-[5-(6,8-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid
SMILESCOc1cc2c(c(OC)c1-c1cccc3c(C[C@H](NC(=O)C4(C(F)(F)F)CCN(CC(F)(F)F)CC4)C(=O)O)cccc13)CN(C)CC2
InChIInChI=1S/C34H37F6N3O5/c1-42-13-10-21-17-27(47-2)28(29(48-3)25(21)18-42)24-9-5-7-22-20(6-4-8-23(22)24)16-26(30(44)45)41-31(46)32(34(38,39)40)11-14-43(15-12-32)19-33(35,36)37/h4-9,17,26H,10-16,18-19H2,1-3H3,(H,41,46)(H,44,45)/t26-/m0/s1
InChIKeyYKLCWSSUQNFRBP-SANMLTNESA-N
XLogP5.83
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.67
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-3-[5-(6,8-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid with MolForge

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Related Compounds

(2S)-3-[5-[7-methoxy-3-(piperidin-1-ylmethyl)quinolin-8-yl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid
CID 177291914
(2S)-3-(5-isoquinolin-1-ylnaphthalen-1-yl)-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid
CID 177292294
(2S)-3-[5-[4-[(4,4-dimethylazepan-1-yl)methyl]isoquinolin-1-yl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid
CID 170589046
(2S)-2-[[1-(4,4-difluorooxolan-3-yl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]-3-[5-[3-[(4,4-difluoropiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid
CID 170406568
(2S)-3-[5-[4-(3-azabicyclo[3.1.1]heptan-3-ylmethyl)isoquinolin-1-yl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid
CID 170588339
methyl (2S)-3-[5-[6-(2-aminoethyl)isoquinolin-8-yl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoate
CID 170588411
(2S)-2-[[1-(2,2-difluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]-3-[5-[2-methoxy-5-(piperidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]naphthalen-1-yl]propanoic acid
CID 170588183
(2S)-3-[5-[4-[2-[(3S)-3-fluoropiperidin-1-yl]ethyl]isoquinolin-1-yl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid
CID 177291864
(2S)-3-[5-[4-[[(3R,5S)-4-cyclopropyl-3,5-dimethylpiperazin-1-yl]methyl]isoquinolin-1-yl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid
CID 170587461
(2S)-3-[1-[1-methyl-2-oxo-4,6-bis(trifluoromethyl)-3-pyridinyl]-2,3-dihydro-1H-inden-4-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid
CID 177027575
5-[2-[3-methoxy-2-(5-methylnaphthalen-1-yl)phenyl]ethyl]-5-azaspiro[2.5]octane;2-methylsulfanyl-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]acetic acid
CID 177032872
(2S)-3-[5-[1-methyl-2-oxo-4,6-bis(trifluoromethyl)-3-pyridinyl]naphthalen-1-yl]-2-[[1-(oxetan-3-yl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid
CID 170587623

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[5-(6,8-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-3-[5-(6,8-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid (CID 170588082) is (2S)-3-[5-(6,8-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-[5-(6,8-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-[5-(6,8-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid is COc1cc2c(c(OC)c1-c1cccc3c(C[C@H](NC(=O)C4(C(F)(F)F)CCN(CC(F)(F)F)CC4)C(=O)O)cccc13)CN(C)CC2.
What is the InChIKey of (2S)-3-[5-(6,8-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid?
The InChIKey is YKLCWSSUQNFRBP-SANMLTNESA-N. The full InChI is InChI=1S/C34H37F6N3O5/c1-42-13-10-21-17-27(47-2)28(29(48-3)25(21)18-42)24-9-5-7-22-20(6-4-8-23(22)24)16-26(30(44)45)41-31(46)32(34(38,39)40)11-14-43(15-12-32)19-33(35,36)37/h4-9,17,26H,10-16,18-19H2,1-3H3,(H,41,46)(H,44,45)/t26-/m0/s1.
What are the key properties of (2S)-3-[5-(6,8-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid?
(2S)-3-[5-(6,8-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid has a molecular weight of 681.67 g/mol, XLogP of 5.83, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[5-(6,8-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid is sourced from PubChem (CID 170588082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).