1-[(1S,4S,6S)-4-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-N-(pyridin-3-ylmethyl)methanamine

C26H31FN4O — CID 38031086

IUPAC1-[(1S,4S,6S)-4-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-N-(pyridin-3-ylmethyl)methanamine
SMILESCC1=C[C@@H](CNCc2cccnc2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2ccccc2F)o1
InChIInChI=1S/C26H31FN4O/c1-17(2)23-12-20(13-25-30-31-26(32-25)22-8-4-5-9-24(22)27)18(3)11-21(23)16-29-15-19-7-6-10-28-14-19/h4-11,14,17,20-21,23,29H,12-13,15-16H2,1-3H3/t20-,21-,23-/m0/s1
InChIKeyUSMCCXXYIJQCIM-FUDKSRODSA-N
MW434.56 g/mol
LogP5.46
Rot. Bonds8

About 1-[(1S,4S,6S)-4-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-N-(pyridin-3-ylmethyl)methanamine

1-[(1S,4S,6S)-4-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-N-(pyridin-3-ylmethyl)methanamine (PubChem CID 38031086) has the molecular formula C26H31FN4O and a molecular weight of 434.56 g/mol. Its IUPAC name is 1-[(1S,4S,6S)-4-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-N-(pyridin-3-ylmethyl)methanamine.

Molecular Properties

Compound Name1-[(1S,4S,6S)-4-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-N-(pyridin-3-ylmethyl)methanamine
PubChem CID38031086
Molecular FormulaC26H31FN4O
Molecular Weight434.56 g/mol
Exact Mass434.25
IUPAC Name1-[(1S,4S,6S)-4-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-N-(pyridin-3-ylmethyl)methanamine
SMILESCC1=C[C@@H](CNCc2cccnc2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2ccccc2F)o1
InChIInChI=1S/C26H31FN4O/c1-17(2)23-12-20(13-25-30-31-26(32-25)22-8-4-5-9-24(22)27)18(3)11-21(23)16-29-15-19-7-6-10-28-14-19/h4-11,14,17,20-21,23,29H,12-13,15-16H2,1-3H3/t20-,21-,23-/m0/s1
InChIKeyUSMCCXXYIJQCIM-FUDKSRODSA-N
XLogP5.46
TPSA63.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.56
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,4S,6S)-4-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-N-(pyridin-3-ylmethyl)methanamine?
The IUPAC name of 1-[(1S,4S,6S)-4-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-N-(pyridin-3-ylmethyl)methanamine (CID 38031086) is 1-[(1S,4S,6S)-4-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-N-(pyridin-3-ylmethyl)methanamine.
What is the SMILES notation for 1-[(1S,4S,6S)-4-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-N-(pyridin-3-ylmethyl)methanamine?
The canonical SMILES for 1-[(1S,4S,6S)-4-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-N-(pyridin-3-ylmethyl)methanamine is CC1=C[C@@H](CNCc2cccnc2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2ccccc2F)o1.
What is the InChIKey of 1-[(1S,4S,6S)-4-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-N-(pyridin-3-ylmethyl)methanamine?
The InChIKey is USMCCXXYIJQCIM-FUDKSRODSA-N. The full InChI is InChI=1S/C26H31FN4O/c1-17(2)23-12-20(13-25-30-31-26(32-25)22-8-4-5-9-24(22)27)18(3)11-21(23)16-29-15-19-7-6-10-28-14-19/h4-11,14,17,20-21,23,29H,12-13,15-16H2,1-3H3/t20-,21-,23-/m0/s1.
What are the key properties of 1-[(1S,4S,6S)-4-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-N-(pyridin-3-ylmethyl)methanamine?
1-[(1S,4S,6S)-4-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-N-(pyridin-3-ylmethyl)methanamine has a molecular weight of 434.56 g/mol, XLogP of 5.46, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,4S,6S)-4-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-N-(pyridin-3-ylmethyl)methanamine is sourced from PubChem (CID 38031086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).