1-(3-fluorophenyl)-N,N-dimethyl-1-[4-[(3-methylphenyl)-(1,2,4-oxadiazol-5-yl)methyl]cyclohexyl]methanamine

C25H30FN3O — CID 91182213

IUPAC1-(3-fluorophenyl)-N,N-dimethyl-1-[4-[(3-methylphenyl)-(1,2,4-oxadiazol-5-yl)methyl]cyclohexyl]methanamine
SMILESCc1cccc(C(c2ncno2)C2CCC(C(c3cccc(F)c3)N(C)C)CC2)c1
InChIInChI=1S/C25H30FN3O/c1-17-6-4-7-20(14-17)23(25-27-16-28-30-25)18-10-12-19(13-11-18)24(29(2)3)21-8-5-9-22(26)15-21/h4-9,14-16,18-19,23-24H,10-13H2,1-3H3
InChIKeyBHFHGZWWIJHNOC-UHFFFAOYSA-N
MW407.53 g/mol
LogP5.76
Rot. Bonds6

About 1-(3-fluorophenyl)-N,N-dimethyl-1-[4-[(3-methylphenyl)-(1,2,4-oxadiazol-5-yl)methyl]cyclohexyl]methanamine

1-(3-fluorophenyl)-N,N-dimethyl-1-[4-[(3-methylphenyl)-(1,2,4-oxadiazol-5-yl)methyl]cyclohexyl]methanamine (PubChem CID 91182213) has the molecular formula C25H30FN3O and a molecular weight of 407.53 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-N,N-dimethyl-1-[4-[(3-methylphenyl)-(1,2,4-oxadiazol-5-yl)methyl]cyclohexyl]methanamine.

Molecular Properties

Compound Name1-(3-fluorophenyl)-N,N-dimethyl-1-[4-[(3-methylphenyl)-(1,2,4-oxadiazol-5-yl)methyl]cyclohexyl]methanamine
PubChem CID91182213
Molecular FormulaC25H30FN3O
Molecular Weight407.53 g/mol
Exact Mass407.24
IUPAC Name1-(3-fluorophenyl)-N,N-dimethyl-1-[4-[(3-methylphenyl)-(1,2,4-oxadiazol-5-yl)methyl]cyclohexyl]methanamine
SMILESCc1cccc(C(c2ncno2)C2CCC(C(c3cccc(F)c3)N(C)C)CC2)c1
InChIInChI=1S/C25H30FN3O/c1-17-6-4-7-20(14-17)23(25-27-16-28-30-25)18-10-12-19(13-11-18)24(29(2)3)21-8-5-9-22(26)15-21/h4-9,14-16,18-19,23-24H,10-13H2,1-3H3
InChIKeyBHFHGZWWIJHNOC-UHFFFAOYSA-N
XLogP5.76
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.53
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(NE)-N-[2-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]ethylidene]hydroxylamine
CID 24739897
2-amino-N-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]acetamide
CID 66703268
1-[4-[2-[3-(3,4-dimethylphenyl)-1,2,4-oxadiazol-5-yl]ethenyl]cyclohexyl]-1-(3-fluorophenyl)-N,N-dimethylmethanamine
CID 151373274
3-amino-N-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]propanamide
CID 66702807
1-[4-(2,4-difluorophenyl)cyclohexyl]-N,N-dimethyl-1-phenylmethanamine
CID 173065751
N-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-2-phenylacetamide
CID 67357717
1-(3-fluorophenyl)-N,N-dimethyl-1-[4-[[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexyl]methanamine
CID 68961115
N-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-2-methyl-5-phenylfuran-3-carboxamide
CID 91061085
1-(3-fluorophenyl)-1-[4-[[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]cyclohexyl]-N,N-dimethylmethanamine
CID 68963723
N-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-2-methyl-5-phenylfuran-3-carboxamide
CID 140542996
1-(3,6-dimethylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-yl)-1-(3-fluorophenyl)-N,N-dimethylmethanamine
CID 66771897
1-(3-fluorophenyl)-N-methyl-1-(4-propan-2-ylcyclohexyl)methanamine
CID 65424185

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-N,N-dimethyl-1-[4-[(3-methylphenyl)-(1,2,4-oxadiazol-5-yl)methyl]cyclohexyl]methanamine?
The IUPAC name of 1-(3-fluorophenyl)-N,N-dimethyl-1-[4-[(3-methylphenyl)-(1,2,4-oxadiazol-5-yl)methyl]cyclohexyl]methanamine (CID 91182213) is 1-(3-fluorophenyl)-N,N-dimethyl-1-[4-[(3-methylphenyl)-(1,2,4-oxadiazol-5-yl)methyl]cyclohexyl]methanamine.
What is the SMILES notation for 1-(3-fluorophenyl)-N,N-dimethyl-1-[4-[(3-methylphenyl)-(1,2,4-oxadiazol-5-yl)methyl]cyclohexyl]methanamine?
The canonical SMILES for 1-(3-fluorophenyl)-N,N-dimethyl-1-[4-[(3-methylphenyl)-(1,2,4-oxadiazol-5-yl)methyl]cyclohexyl]methanamine is Cc1cccc(C(c2ncno2)C2CCC(C(c3cccc(F)c3)N(C)C)CC2)c1.
What is the InChIKey of 1-(3-fluorophenyl)-N,N-dimethyl-1-[4-[(3-methylphenyl)-(1,2,4-oxadiazol-5-yl)methyl]cyclohexyl]methanamine?
The InChIKey is BHFHGZWWIJHNOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN3O/c1-17-6-4-7-20(14-17)23(25-27-16-28-30-25)18-10-12-19(13-11-18)24(29(2)3)21-8-5-9-22(26)15-21/h4-9,14-16,18-19,23-24H,10-13H2,1-3H3.
What are the key properties of 1-(3-fluorophenyl)-N,N-dimethyl-1-[4-[(3-methylphenyl)-(1,2,4-oxadiazol-5-yl)methyl]cyclohexyl]methanamine?
1-(3-fluorophenyl)-N,N-dimethyl-1-[4-[(3-methylphenyl)-(1,2,4-oxadiazol-5-yl)methyl]cyclohexyl]methanamine has a molecular weight of 407.53 g/mol, XLogP of 5.76, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-N,N-dimethyl-1-[4-[(3-methylphenyl)-(1,2,4-oxadiazol-5-yl)methyl]cyclohexyl]methanamine is sourced from PubChem (CID 91182213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).