[4-[[1-benzofuran-2-ylmethyl-[(4-chlorophenyl)methyl]amino]methyl]cyclohexyl]methanamine;2,2,2-trifluoroacetic acid

C26H30ClF3N2O3 — CID 142934534

IUPAC[4-[[1-benzofuran-2-ylmethyl-[(4-chlorophenyl)methyl]amino]methyl]cyclohexyl]methanamine;2,2,2-trifluoroacetic acid
SMILESNCC1CCC(CN(Cc2ccc(Cl)cc2)Cc2cc3ccccc3o2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H29ClN2O.C2HF3O2/c25-22-11-9-20(10-12-22)16-27(15-19-7-5-18(14-26)6-8-19)17-23-13-21-3-1-2-4-24(21)28-23;3-2(4,5)1(6)7/h1-4,9-13,18-19H,5-8,14-17,26H2;(H,6,7)
InChIKeyFQRBYVHPJDVHNX-UHFFFAOYSA-N
MW510.98 g/mol
LogP6.49
Rot. Bonds7

About [4-[[1-benzofuran-2-ylmethyl-[(4-chlorophenyl)methyl]amino]methyl]cyclohexyl]methanamine;2,2,2-trifluoroacetic acid

[4-[[1-benzofuran-2-ylmethyl-[(4-chlorophenyl)methyl]amino]methyl]cyclohexyl]methanamine;2,2,2-trifluoroacetic acid (PubChem CID 142934534) has the molecular formula C26H30ClF3N2O3 and a molecular weight of 510.98 g/mol. Its IUPAC name is [4-[[1-benzofuran-2-ylmethyl-[(4-chlorophenyl)methyl]amino]methyl]cyclohexyl]methanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[4-[[1-benzofuran-2-ylmethyl-[(4-chlorophenyl)methyl]amino]methyl]cyclohexyl]methanamine;2,2,2-trifluoroacetic acid
PubChem CID142934534
Molecular FormulaC26H30ClF3N2O3
Molecular Weight510.98 g/mol
Exact Mass510.19
IUPAC Name[4-[[1-benzofuran-2-ylmethyl-[(4-chlorophenyl)methyl]amino]methyl]cyclohexyl]methanamine;2,2,2-trifluoroacetic acid
SMILESNCC1CCC(CN(Cc2ccc(Cl)cc2)Cc2cc3ccccc3o2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H29ClN2O.C2HF3O2/c25-22-11-9-20(10-12-22)16-27(15-19-7-5-18(14-26)6-8-19)17-23-13-21-3-1-2-4-24(21)28-23;3-2(4,5)1(6)7/h1-4,9-13,18-19H,5-8,14-17,26H2;(H,6,7)
InChIKeyFQRBYVHPJDVHNX-UHFFFAOYSA-N
XLogP6.49
TPSA79.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.98
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [4-[[1-benzofuran-2-ylmethyl-[(4-chlorophenyl)methyl]amino]methyl]cyclohexyl]methanamine;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

N-[[5-(3-chloro-4-fluorophenyl)-1-benzofuran-2-yl]methyl]-N',N'-dimethylpropane-1,3-diamine
CID 137661201
US10087191, Example 85
CID 124148347
2-(1-benzofuran-2-yl)-2-[(4-chlorophenyl)methyl-methylamino]-N-cyclohexylacetamide
CID 51361411
N-((1-(benzofuran-2-carbonyl)piperidin-4-yl)methyl)-2-(2-chloro-6-fluorophenyl)acetamide
CID 71806839
N-[[3-(4-chlorophenyl)-5-methyl-1-benzofuran-2-yl]methyl]-1-(4-fluorophenyl)methanamine
CID 21744925
N-[[3-(4-chlorophenyl)-5-methyl-1-benzofuran-2-yl]methyl]-1-(2-fluorophenyl)methanamine
CID 21744993
N-[[3-(4-chlorophenyl)-5-methyl-1-benzofuran-2-yl]methyl]-1-(3-fluorophenyl)methanamine
CID 21744998
(2S)-5-amino-2-[(2-aminoacetyl)-(1-benzofuran-2-ylmethyl)amino]-N-(3-phenylpropyl)pentanamide;2,2,2-trifluoroacetic acid
CID 21970659
2-[5-(1-Benzofuran-2-yl)-2-oxo-3-[[4-(trifluoromethyl)benzoyl]amino]pyridin-1-yl]-3-(4-chlorophenyl)propanoic acid
CID 21992288
5-amino-2-[(2-aminoacetyl)-(1-benzofuran-2-ylmethyl)amino]-N-(3-phenylpropyl)pentanamide;2,2,2-trifluoroacetic acid
CID 23299261
N-but-3-enyl-N-[[3-(4-chlorophenyl)-5-methyl-1-benzofuran-2-yl]methyl]-2,2,2-trifluoroacetamide
CID 53730102
N-benzyl-N-[[3-(4-chlorophenyl)-5-methyl-1-benzofuran-2-yl]methyl]-2,2,2-trifluoroacetamide
CID 54474229

Frequently Asked Questions

What is the IUPAC name of [4-[[1-benzofuran-2-ylmethyl-[(4-chlorophenyl)methyl]amino]methyl]cyclohexyl]methanamine;2,2,2-trifluoroacetic acid?
The IUPAC name of [4-[[1-benzofuran-2-ylmethyl-[(4-chlorophenyl)methyl]amino]methyl]cyclohexyl]methanamine;2,2,2-trifluoroacetic acid (CID 142934534) is [4-[[1-benzofuran-2-ylmethyl-[(4-chlorophenyl)methyl]amino]methyl]cyclohexyl]methanamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [4-[[1-benzofuran-2-ylmethyl-[(4-chlorophenyl)methyl]amino]methyl]cyclohexyl]methanamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for [4-[[1-benzofuran-2-ylmethyl-[(4-chlorophenyl)methyl]amino]methyl]cyclohexyl]methanamine;2,2,2-trifluoroacetic acid is NCC1CCC(CN(Cc2ccc(Cl)cc2)Cc2cc3ccccc3o2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of [4-[[1-benzofuran-2-ylmethyl-[(4-chlorophenyl)methyl]amino]methyl]cyclohexyl]methanamine;2,2,2-trifluoroacetic acid?
The InChIKey is FQRBYVHPJDVHNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN2O.C2HF3O2/c25-22-11-9-20(10-12-22)16-27(15-19-7-5-18(14-26)6-8-19)17-23-13-21-3-1-2-4-24(21)28-23;3-2(4,5)1(6)7/h1-4,9-13,18-19H,5-8,14-17,26H2;(H,6,7).
What are the key properties of [4-[[1-benzofuran-2-ylmethyl-[(4-chlorophenyl)methyl]amino]methyl]cyclohexyl]methanamine;2,2,2-trifluoroacetic acid?
[4-[[1-benzofuran-2-ylmethyl-[(4-chlorophenyl)methyl]amino]methyl]cyclohexyl]methanamine;2,2,2-trifluoroacetic acid has a molecular weight of 510.98 g/mol, XLogP of 6.49, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[1-benzofuran-2-ylmethyl-[(4-chlorophenyl)methyl]amino]methyl]cyclohexyl]methanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 142934534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).