[(2S)-2-amino-7-[5-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-3,4-dihydro-1H-naphthalen-2-yl]methanol

C20H17F4N3O2 — CID 146520735

IUPAC[(2S)-2-amino-7-[5-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-3,4-dihydro-1H-naphthalen-2-yl]methanol
SMILESN[C@@]1(CO)CCc2ccc(-c3nnc(-c4ccc(C(F)(F)F)c(F)c4)o3)cc2C1
InChIInChI=1S/C20H17F4N3O2/c21-16-8-13(3-4-15(16)20(22,23)24)18-27-26-17(29-18)12-2-1-11-5-6-19(25,10-28)9-14(11)7-12/h1-4,7-8,28H,5-6,9-10,25H2/t19-/m0/s1
InChIKeyFBFHYLOGQJPYJX-IBGZPJMESA-N
MW407.37 g/mol
LogP3.74
Rot. Bonds3

About [(2S)-2-amino-7-[5-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-3,4-dihydro-1H-naphthalen-2-yl]methanol

[(2S)-2-amino-7-[5-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-3,4-dihydro-1H-naphthalen-2-yl]methanol (PubChem CID 146520735) has the molecular formula C20H17F4N3O2 and a molecular weight of 407.37 g/mol. Its IUPAC name is [(2S)-2-amino-7-[5-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-3,4-dihydro-1H-naphthalen-2-yl]methanol.

Molecular Properties

Compound Name[(2S)-2-amino-7-[5-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-3,4-dihydro-1H-naphthalen-2-yl]methanol
PubChem CID146520735
Molecular FormulaC20H17F4N3O2
Molecular Weight407.37 g/mol
Exact Mass407.13
IUPAC Name[(2S)-2-amino-7-[5-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-3,4-dihydro-1H-naphthalen-2-yl]methanol
SMILESN[C@@]1(CO)CCc2ccc(-c3nnc(-c4ccc(C(F)(F)F)c(F)c4)o3)cc2C1
InChIInChI=1S/C20H17F4N3O2/c21-16-8-13(3-4-15(16)20(22,23)24)18-27-26-17(29-18)12-2-1-11-5-6-19(25,10-28)9-14(11)7-12/h1-4,7-8,28H,5-6,9-10,25H2/t19-/m0/s1
InChIKeyFBFHYLOGQJPYJX-IBGZPJMESA-N
XLogP3.74
TPSA85.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.37
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-amino-7-[5-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-3,4-dihydro-1H-naphthalen-2-yl]methanol?
The IUPAC name of [(2S)-2-amino-7-[5-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-3,4-dihydro-1H-naphthalen-2-yl]methanol (CID 146520735) is [(2S)-2-amino-7-[5-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-3,4-dihydro-1H-naphthalen-2-yl]methanol.
What is the SMILES notation for [(2S)-2-amino-7-[5-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-3,4-dihydro-1H-naphthalen-2-yl]methanol?
The canonical SMILES for [(2S)-2-amino-7-[5-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-3,4-dihydro-1H-naphthalen-2-yl]methanol is N[C@@]1(CO)CCc2ccc(-c3nnc(-c4ccc(C(F)(F)F)c(F)c4)o3)cc2C1.
What is the InChIKey of [(2S)-2-amino-7-[5-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-3,4-dihydro-1H-naphthalen-2-yl]methanol?
The InChIKey is FBFHYLOGQJPYJX-IBGZPJMESA-N. The full InChI is InChI=1S/C20H17F4N3O2/c21-16-8-13(3-4-15(16)20(22,23)24)18-27-26-17(29-18)12-2-1-11-5-6-19(25,10-28)9-14(11)7-12/h1-4,7-8,28H,5-6,9-10,25H2/t19-/m0/s1.
What are the key properties of [(2S)-2-amino-7-[5-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-3,4-dihydro-1H-naphthalen-2-yl]methanol?
[(2S)-2-amino-7-[5-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-3,4-dihydro-1H-naphthalen-2-yl]methanol has a molecular weight of 407.37 g/mol, XLogP of 3.74, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-amino-7-[5-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-3,4-dihydro-1H-naphthalen-2-yl]methanol is sourced from PubChem (CID 146520735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).