2-[[(1S,4S,6S)-4-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl-methylamino]ethanol

C23H32FN3O2 — CID 38031047

IUPAC2-[[(1S,4S,6S)-4-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl-methylamino]ethanol
SMILESCC1=C[C@@H](CN(C)CCO)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2ccccc2F)o1
InChIInChI=1S/C23H32FN3O2/c1-15(2)20-12-17(16(3)11-18(20)14-27(4)9-10-28)13-22-25-26-23(29-22)19-7-5-6-8-21(19)24/h5-8,11,15,17-18,20,28H,9-10,12-14H2,1-4H3/t17-,18-,20-/m0/s1
InChIKeyGTRKTYQMKVSSCI-BJLQDIEVSA-N
MW401.53 g/mol
LogP4.20
Rot. Bonds8

About 2-[[(1S,4S,6S)-4-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl-methylamino]ethanol

2-[[(1S,4S,6S)-4-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl-methylamino]ethanol (PubChem CID 38031047) has the molecular formula C23H32FN3O2 and a molecular weight of 401.53 g/mol. Its IUPAC name is 2-[[(1S,4S,6S)-4-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl-methylamino]ethanol.

Molecular Properties

Compound Name2-[[(1S,4S,6S)-4-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl-methylamino]ethanol
PubChem CID38031047
Molecular FormulaC23H32FN3O2
Molecular Weight401.53 g/mol
Exact Mass401.25
IUPAC Name2-[[(1S,4S,6S)-4-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl-methylamino]ethanol
SMILESCC1=C[C@@H](CN(C)CCO)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2ccccc2F)o1
InChIInChI=1S/C23H32FN3O2/c1-15(2)20-12-17(16(3)11-18(20)14-27(4)9-10-28)13-22-25-26-23(29-22)19-7-5-6-8-21(19)24/h5-8,11,15,17-18,20,28H,9-10,12-14H2,1-4H3/t17-,18-,20-/m0/s1
InChIKeyGTRKTYQMKVSSCI-BJLQDIEVSA-N
XLogP4.20
TPSA62.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[[(1S,4S,6S)-4-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl-methylamino]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,4S,6S)-4-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl-methylamino]ethanol?
The IUPAC name of 2-[[(1S,4S,6S)-4-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl-methylamino]ethanol (CID 38031047) is 2-[[(1S,4S,6S)-4-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl-methylamino]ethanol.
What is the SMILES notation for 2-[[(1S,4S,6S)-4-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl-methylamino]ethanol?
The canonical SMILES for 2-[[(1S,4S,6S)-4-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl-methylamino]ethanol is CC1=C[C@@H](CN(C)CCO)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2ccccc2F)o1.
What is the InChIKey of 2-[[(1S,4S,6S)-4-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl-methylamino]ethanol?
The InChIKey is GTRKTYQMKVSSCI-BJLQDIEVSA-N. The full InChI is InChI=1S/C23H32FN3O2/c1-15(2)20-12-17(16(3)11-18(20)14-27(4)9-10-28)13-22-25-26-23(29-22)19-7-5-6-8-21(19)24/h5-8,11,15,17-18,20,28H,9-10,12-14H2,1-4H3/t17-,18-,20-/m0/s1.
What are the key properties of 2-[[(1S,4S,6S)-4-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl-methylamino]ethanol?
2-[[(1S,4S,6S)-4-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl-methylamino]ethanol has a molecular weight of 401.53 g/mol, XLogP of 4.20, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,4S,6S)-4-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl-methylamino]ethanol is sourced from PubChem (CID 38031047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).