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

C22H30FN3O — CID 162799090

IUPACN-[(4-fluorophenyl)methyl]-1-[(1S,4R,6S)-3-methyl-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methanamine
SMILESCC1=C[C@@H](CNCc2ccc(F)cc2)[C@H](C(C)C)C[C@@H]1Cc1nnc(C)o1
InChIInChI=1S/C22H30FN3O/c1-14(2)21-10-18(11-22-26-25-16(4)27-22)15(3)9-19(21)13-24-12-17-5-7-20(23)8-6-17/h5-9,14,18-19,21,24H,10-13H2,1-4H3/t18-,19+,21+/m1/s1
InChIKeyKUXFBARQZQRLPZ-DYXWJJEUSA-N
MW371.50 g/mol
LogP4.70
Rot. Bonds7

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

N-[(4-fluorophenyl)methyl]-1-[(1S,4R,6S)-3-methyl-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methanamine (PubChem CID 162799090) has the molecular formula C22H30FN3O and a molecular weight of 371.50 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-1-[(1S,4R,6S)-3-methyl-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methanamine.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-1-[(1S,4R,6S)-3-methyl-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methanamine
PubChem CID162799090
Molecular FormulaC22H30FN3O
Molecular Weight371.50 g/mol
Exact Mass371.24
IUPAC NameN-[(4-fluorophenyl)methyl]-1-[(1S,4R,6S)-3-methyl-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methanamine
SMILESCC1=C[C@@H](CNCc2ccc(F)cc2)[C@H](C(C)C)C[C@@H]1Cc1nnc(C)o1
InChIInChI=1S/C22H30FN3O/c1-14(2)21-10-18(11-22-26-25-16(4)27-22)15(3)9-19(21)13-24-12-17-5-7-20(23)8-6-17/h5-9,14,18-19,21,24H,10-13H2,1-4H3/t18-,19+,21+/m1/s1
InChIKeyKUXFBARQZQRLPZ-DYXWJJEUSA-N
XLogP4.70
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.50
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 N-[(4-fluorophenyl)methyl]-1-[(1S,4R,6S)-3-methyl-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methanamine?
The IUPAC name of N-[(4-fluorophenyl)methyl]-1-[(1S,4R,6S)-3-methyl-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methanamine (CID 162799090) is N-[(4-fluorophenyl)methyl]-1-[(1S,4R,6S)-3-methyl-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methanamine.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-1-[(1S,4R,6S)-3-methyl-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methanamine?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-1-[(1S,4R,6S)-3-methyl-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methanamine is CC1=C[C@@H](CNCc2ccc(F)cc2)[C@H](C(C)C)C[C@@H]1Cc1nnc(C)o1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-1-[(1S,4R,6S)-3-methyl-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methanamine?
The InChIKey is KUXFBARQZQRLPZ-DYXWJJEUSA-N. The full InChI is InChI=1S/C22H30FN3O/c1-14(2)21-10-18(11-22-26-25-16(4)27-22)15(3)9-19(21)13-24-12-17-5-7-20(23)8-6-17/h5-9,14,18-19,21,24H,10-13H2,1-4H3/t18-,19+,21+/m1/s1.
What are the key properties of N-[(4-fluorophenyl)methyl]-1-[(1S,4R,6S)-3-methyl-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methanamine?
N-[(4-fluorophenyl)methyl]-1-[(1S,4R,6S)-3-methyl-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methanamine has a molecular weight of 371.50 g/mol, XLogP of 4.70, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-1-[(1S,4R,6S)-3-methyl-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methanamine is sourced from PubChem (CID 162799090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).