N-[[(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]-N-methyl-2-pyridin-2-ylethanamine

C28H35FN4O — CID 38031120

IUPACN-[[(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]-N-methyl-2-pyridin-2-ylethanamine
SMILESCC1=C[C@@H](CN(C)CCc2ccccn2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2ccccc2F)o1
InChIInChI=1S/C28H35FN4O/c1-19(2)25-16-21(17-27-31-32-28(34-27)24-10-5-6-11-26(24)29)20(3)15-22(25)18-33(4)14-12-23-9-7-8-13-30-23/h5-11,13,15,19,21-22,25H,12,14,16-18H2,1-4H3/t21-,22-,25-/m0/s1
InChIKeyVQBYVSDAOPFBGF-HWBMXIPRSA-N
MW462.61 g/mol
LogP5.84
Rot. Bonds9

About N-[[(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]-N-methyl-2-pyridin-2-ylethanamine

N-[[(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]-N-methyl-2-pyridin-2-ylethanamine (PubChem CID 38031120) has the molecular formula C28H35FN4O and a molecular weight of 462.61 g/mol. Its IUPAC name is N-[[(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]-N-methyl-2-pyridin-2-ylethanamine.

Molecular Properties

Compound NameN-[[(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]-N-methyl-2-pyridin-2-ylethanamine
PubChem CID38031120
Molecular FormulaC28H35FN4O
Molecular Weight462.61 g/mol
Exact Mass462.28
IUPAC NameN-[[(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]-N-methyl-2-pyridin-2-ylethanamine
SMILESCC1=C[C@@H](CN(C)CCc2ccccn2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2ccccc2F)o1
InChIInChI=1S/C28H35FN4O/c1-19(2)25-16-21(17-27-31-32-28(34-27)24-10-5-6-11-26(24)29)20(3)15-22(25)18-33(4)14-12-23-9-7-8-13-30-23/h5-11,13,15,19,21-22,25H,12,14,16-18H2,1-4H3/t21-,22-,25-/m0/s1
InChIKeyVQBYVSDAOPFBGF-HWBMXIPRSA-N
XLogP5.84
TPSA55.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.61
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[[(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]-N-methyl-2-pyridin-2-ylethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(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]-N-methyl-2-pyridin-2-ylethanamine?
The IUPAC name of N-[[(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]-N-methyl-2-pyridin-2-ylethanamine (CID 38031120) is N-[[(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]-N-methyl-2-pyridin-2-ylethanamine.
What is the SMILES notation for N-[[(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]-N-methyl-2-pyridin-2-ylethanamine?
The canonical SMILES for N-[[(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]-N-methyl-2-pyridin-2-ylethanamine is CC1=C[C@@H](CN(C)CCc2ccccn2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2ccccc2F)o1.
What is the InChIKey of N-[[(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]-N-methyl-2-pyridin-2-ylethanamine?
The InChIKey is VQBYVSDAOPFBGF-HWBMXIPRSA-N. The full InChI is InChI=1S/C28H35FN4O/c1-19(2)25-16-21(17-27-31-32-28(34-27)24-10-5-6-11-26(24)29)20(3)15-22(25)18-33(4)14-12-23-9-7-8-13-30-23/h5-11,13,15,19,21-22,25H,12,14,16-18H2,1-4H3/t21-,22-,25-/m0/s1.
What are the key properties of N-[[(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]-N-methyl-2-pyridin-2-ylethanamine?
N-[[(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]-N-methyl-2-pyridin-2-ylethanamine has a molecular weight of 462.61 g/mol, XLogP of 5.84, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(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]-N-methyl-2-pyridin-2-ylethanamine is sourced from PubChem (CID 38031120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).