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

C21H17F6N3O2 — CID 146520733

IUPAC[(2S)-2-amino-7-[5-[3,5-bis(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-3,4-dihydro-1H-naphthalen-2-yl]methanol
SMILESN[C@@]1(CO)CCc2ccc(-c3nnc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)o3)cc2C1
InChIInChI=1S/C21H17F6N3O2/c22-20(23,24)15-6-13(7-16(8-15)21(25,26)27)18-30-29-17(32-18)12-2-1-11-3-4-19(28,10-31)9-14(11)5-12/h1-2,5-8,31H,3-4,9-10,28H2/t19-/m0/s1
InChIKeyAWEHDWQAJGBCPU-IBGZPJMESA-N
MW457.37 g/mol
LogP4.62
Rot. Bonds3

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

[(2S)-2-amino-7-[5-[3,5-bis(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-3,4-dihydro-1H-naphthalen-2-yl]methanol (PubChem CID 146520733) has the molecular formula C21H17F6N3O2 and a molecular weight of 457.37 g/mol. Its IUPAC name is [(2S)-2-amino-7-[5-[3,5-bis(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-[3,5-bis(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-3,4-dihydro-1H-naphthalen-2-yl]methanol
PubChem CID146520733
Molecular FormulaC21H17F6N3O2
Molecular Weight457.37 g/mol
Exact Mass457.12
IUPAC Name[(2S)-2-amino-7-[5-[3,5-bis(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-3,4-dihydro-1H-naphthalen-2-yl]methanol
SMILESN[C@@]1(CO)CCc2ccc(-c3nnc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)o3)cc2C1
InChIInChI=1S/C21H17F6N3O2/c22-20(23,24)15-6-13(7-16(8-15)21(25,26)27)18-30-29-17(32-18)12-2-1-11-3-4-19(28,10-31)9-14(11)5-12/h1-2,5-8,31H,3-4,9-10,28H2/t19-/m0/s1
InChIKeyAWEHDWQAJGBCPU-IBGZPJMESA-N
XLogP4.62
TPSA85.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.37
LogP ≤ 54.62
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-[3,5-bis(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-[3,5-bis(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-3,4-dihydro-1H-naphthalen-2-yl]methanol (CID 146520733) is [(2S)-2-amino-7-[5-[3,5-bis(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-[3,5-bis(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-[3,5-bis(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-3,4-dihydro-1H-naphthalen-2-yl]methanol is N[C@@]1(CO)CCc2ccc(-c3nnc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)o3)cc2C1.
What is the InChIKey of [(2S)-2-amino-7-[5-[3,5-bis(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-3,4-dihydro-1H-naphthalen-2-yl]methanol?
The InChIKey is AWEHDWQAJGBCPU-IBGZPJMESA-N. The full InChI is InChI=1S/C21H17F6N3O2/c22-20(23,24)15-6-13(7-16(8-15)21(25,26)27)18-30-29-17(32-18)12-2-1-11-3-4-19(28,10-31)9-14(11)5-12/h1-2,5-8,31H,3-4,9-10,28H2/t19-/m0/s1.
What are the key properties of [(2S)-2-amino-7-[5-[3,5-bis(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-3,4-dihydro-1H-naphthalen-2-yl]methanol?
[(2S)-2-amino-7-[5-[3,5-bis(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-3,4-dihydro-1H-naphthalen-2-yl]methanol has a molecular weight of 457.37 g/mol, XLogP of 4.62, 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-[3,5-bis(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-3,4-dihydro-1H-naphthalen-2-yl]methanol is sourced from PubChem (CID 146520733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).