[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl] 2-methyl-5-phenylfuran-3-carboxylate

C27H30FNO3 — CID 175260440

IUPAC[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl] 2-methyl-5-phenylfuran-3-carboxylate
SMILESCc1oc(-c2ccccc2)cc1C(=O)OC1CCC(C(c2cccc(F)c2)N(C)C)CC1
InChIInChI=1S/C27H30FNO3/c1-18-24(17-25(31-18)19-8-5-4-6-9-19)27(30)32-23-14-12-20(13-15-23)26(29(2)3)21-10-7-11-22(28)16-21/h4-11,16-17,20,23,26H,12-15H2,1-3H3
InChIKeyLSYPYZYBGQCMNN-UHFFFAOYSA-N
MW435.54 g/mol
LogP6.41
Rot. Bonds6

About [4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl] 2-methyl-5-phenylfuran-3-carboxylate

[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl] 2-methyl-5-phenylfuran-3-carboxylate (PubChem CID 175260440) has the molecular formula C27H30FNO3 and a molecular weight of 435.54 g/mol. Its IUPAC name is [4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl] 2-methyl-5-phenylfuran-3-carboxylate.

Molecular Properties

Compound Name[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl] 2-methyl-5-phenylfuran-3-carboxylate
PubChem CID175260440
Molecular FormulaC27H30FNO3
Molecular Weight435.54 g/mol
Exact Mass435.22
IUPAC Name[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl] 2-methyl-5-phenylfuran-3-carboxylate
SMILESCc1oc(-c2ccccc2)cc1C(=O)OC1CCC(C(c2cccc(F)c2)N(C)C)CC1
InChIInChI=1S/C27H30FNO3/c1-18-24(17-25(31-18)19-8-5-4-6-9-19)27(30)32-23-14-12-20(13-15-23)26(29(2)3)21-10-7-11-22(28)16-21/h4-11,16-17,20,23,26H,12-15H2,1-3H3
InChIKeyLSYPYZYBGQCMNN-UHFFFAOYSA-N
XLogP6.41
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.54
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-2-methyl-5-phenylfuran-3-carboxamide
CID 91061085
N-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-2-methyl-5-phenylfuran-3-carboxamide
CID 140542996
N-[[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]methyl]-2-methyl-5-phenylfuran-3-carboxamide
CID 91062196
(2-methyl-5-phenylfuran-3-yl) N-[[4-[dimethylamino(phenyl)methyl]cyclohexyl]methyl]carbamate
CID 67357556
N-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-2-phenylacetamide
CID 67357717
2-amino-N-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]acetamide
CID 66703268
N-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-3-phenyl-1H-pyrazole-5-carboxamide
CID 141348526
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
(NE)-N-[2-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]ethylidene]hydroxylamine
CID 24739897
5-(4-chlorophenyl)-N-(3-fluorophenyl)-2-methylfuran-3-carboxamide
CID 16651382
1-[4-[2-[3-(3,4-dimethylphenyl)-1,2,4-oxadiazol-5-yl]ethenyl]cyclohexyl]-1-(3-fluorophenyl)-N,N-dimethylmethanamine
CID 151373274

Frequently Asked Questions

What is the IUPAC name of [4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl] 2-methyl-5-phenylfuran-3-carboxylate?
The IUPAC name of [4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl] 2-methyl-5-phenylfuran-3-carboxylate (CID 175260440) is [4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl] 2-methyl-5-phenylfuran-3-carboxylate.
What is the SMILES notation for [4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl] 2-methyl-5-phenylfuran-3-carboxylate?
The canonical SMILES for [4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl] 2-methyl-5-phenylfuran-3-carboxylate is Cc1oc(-c2ccccc2)cc1C(=O)OC1CCC(C(c2cccc(F)c2)N(C)C)CC1.
What is the InChIKey of [4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl] 2-methyl-5-phenylfuran-3-carboxylate?
The InChIKey is LSYPYZYBGQCMNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FNO3/c1-18-24(17-25(31-18)19-8-5-4-6-9-19)27(30)32-23-14-12-20(13-15-23)26(29(2)3)21-10-7-11-22(28)16-21/h4-11,16-17,20,23,26H,12-15H2,1-3H3.
What are the key properties of [4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl] 2-methyl-5-phenylfuran-3-carboxylate?
[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl] 2-methyl-5-phenylfuran-3-carboxylate has a molecular weight of 435.54 g/mol, XLogP of 6.41, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl] 2-methyl-5-phenylfuran-3-carboxylate is sourced from PubChem (CID 175260440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).