methyl (2S)-2-amino-3-[4-[4-methyl-3-(trifluoromethyl)-2-pyridinyl]naphthalen-1-yl]propanoate

C21H19F3N2O2 — CID 146630124

IUPACmethyl (2S)-2-amino-3-[4-[4-methyl-3-(trifluoromethyl)-2-pyridinyl]naphthalen-1-yl]propanoate
SMILESCOC(=O)[C@@H](N)Cc1ccc(-c2nccc(C)c2C(F)(F)F)c2ccccc12
InChIInChI=1S/C21H19F3N2O2/c1-12-9-10-26-19(18(12)21(22,23)24)16-8-7-13(11-17(25)20(27)28-2)14-5-3-4-6-15(14)16/h3-10,17H,11,25H2,1-2H3/t17-/m0/s1
InChIKeyJOLYGMSODOCSCK-KRWDZBQOSA-N
MW388.39 g/mol
LogP4.27
Rot. Bonds4

About methyl (2S)-2-amino-3-[4-[4-methyl-3-(trifluoromethyl)-2-pyridinyl]naphthalen-1-yl]propanoate

methyl (2S)-2-amino-3-[4-[4-methyl-3-(trifluoromethyl)-2-pyridinyl]naphthalen-1-yl]propanoate (PubChem CID 146630124) has the molecular formula C21H19F3N2O2 and a molecular weight of 388.39 g/mol. Its IUPAC name is methyl (2S)-2-amino-3-[4-[4-methyl-3-(trifluoromethyl)-2-pyridinyl]naphthalen-1-yl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-amino-3-[4-[4-methyl-3-(trifluoromethyl)-2-pyridinyl]naphthalen-1-yl]propanoate
PubChem CID146630124
Molecular FormulaC21H19F3N2O2
Molecular Weight388.39 g/mol
Exact Mass388.14
IUPAC Namemethyl (2S)-2-amino-3-[4-[4-methyl-3-(trifluoromethyl)-2-pyridinyl]naphthalen-1-yl]propanoate
SMILESCOC(=O)[C@@H](N)Cc1ccc(-c2nccc(C)c2C(F)(F)F)c2ccccc12
InChIInChI=1S/C21H19F3N2O2/c1-12-9-10-26-19(18(12)21(22,23)24)16-8-7-13(11-17(25)20(27)28-2)14-5-3-4-6-15(14)16/h3-10,17H,11,25H2,1-2H3/t17-/m0/s1
InChIKeyJOLYGMSODOCSCK-KRWDZBQOSA-N
XLogP4.27
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.39
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,3aS,4S,4aR,8aS,9aR)-3-Methyl-4-{(E)-2-[5-(3-trifluoromethyl-phenyl)-pyridin-2-yl]-vinyl}-decahydro-naphtho[2,3-c]furan-1-one
CID 9804049
Vorapaxar metabolite M19
CID 24878828
N-((1R,3aR,4aR,6R,8aR,9S,9aS)-1-methyl-3-oxo-9-((E)-2-(5-(3-(trifluoromethyl)phenyl)pyridin-2-yl)vinyl)-dodecahydronaphtho[2,3-c]furan-6-yl)acetamide
CID 24878829
(1R,3aR,4aS,6R,8aR,9S,9aS)-N-ethyl-1-methyl-3-oxo-9-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-carboxamide
CID 58187662
(1R,3aR,4aS,6R,8aR,9S,9aS)-6-(aminomethyl)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one
CID 59016136
(3R,3aS,4S,5R,6S,7aR)-5-ethyl-3,6-dimethyl-4-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
CID 60003490
Methyl 2-[3,5-bis(trifluoromethyl)phenyl]-2-[[4-(2-fluorophenyl)-3-pyridinyl]methylamino]acetate
CID 73352462
3-(3-Naphthalen-2-yl-4-pyridinyl)propanoic acid
CID 162352589
(3aR,4R,9aS,E)-6,8-difluoro-4-(2-(5-(3-(trifluoromethyl)phenyl)pyridin-2-yl)vinyl)-3a,4,9,9a-tetrahydronaphtho[2,3-c]furan-1(3H)-one
CID 9869359
(3aR,4R,9aS,E)-4-(2-(5-(3-(trifluoromethyl)phenyl)pyridin-2-yl)vinyl)-3a,4,9,9a-tetrahydronaphtho[2,3-c]furan-1(3H)-one
CID 9889179
(3R,3aS,4S,4aR,8aS,9aR)-3-Methyl-4-{(E)-2-[5-(2-trifluoromethyl-phenyl)-pyridin-2-yl]-vinyl}-decahydro-naphtho[2,3-c]furan-1-one
CID 11503433
(3aR,4R,9aS,E)-7-fluoro-4-(2-(5-(3-fluorophenyl)pyridin-2-yl)vinyl)-3a,4,9,9a-tetrahydronaphtho[2,3-c]furan-1(3H)-one
CID 23628249

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-3-[4-[4-methyl-3-(trifluoromethyl)-2-pyridinyl]naphthalen-1-yl]propanoate?
The IUPAC name of methyl (2S)-2-amino-3-[4-[4-methyl-3-(trifluoromethyl)-2-pyridinyl]naphthalen-1-yl]propanoate (CID 146630124) is methyl (2S)-2-amino-3-[4-[4-methyl-3-(trifluoromethyl)-2-pyridinyl]naphthalen-1-yl]propanoate.
What is the SMILES notation for methyl (2S)-2-amino-3-[4-[4-methyl-3-(trifluoromethyl)-2-pyridinyl]naphthalen-1-yl]propanoate?
The canonical SMILES for methyl (2S)-2-amino-3-[4-[4-methyl-3-(trifluoromethyl)-2-pyridinyl]naphthalen-1-yl]propanoate is COC(=O)[C@@H](N)Cc1ccc(-c2nccc(C)c2C(F)(F)F)c2ccccc12.
What is the InChIKey of methyl (2S)-2-amino-3-[4-[4-methyl-3-(trifluoromethyl)-2-pyridinyl]naphthalen-1-yl]propanoate?
The InChIKey is JOLYGMSODOCSCK-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H19F3N2O2/c1-12-9-10-26-19(18(12)21(22,23)24)16-8-7-13(11-17(25)20(27)28-2)14-5-3-4-6-15(14)16/h3-10,17H,11,25H2,1-2H3/t17-/m0/s1.
What are the key properties of methyl (2S)-2-amino-3-[4-[4-methyl-3-(trifluoromethyl)-2-pyridinyl]naphthalen-1-yl]propanoate?
methyl (2S)-2-amino-3-[4-[4-methyl-3-(trifluoromethyl)-2-pyridinyl]naphthalen-1-yl]propanoate has a molecular weight of 388.39 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-3-[4-[4-methyl-3-(trifluoromethyl)-2-pyridinyl]naphthalen-1-yl]propanoate is sourced from PubChem (CID 146630124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).