4-[2-(2-fluorophenyl)ethynyl]benzoic acid;4-[2-(2-fluorophenyl)ethynyl]-N-[(1-methoxycyclohexyl)methyl]benzamide;(1-methoxycyclohexyl)methanamine;hydrochloride

C46H51ClF2N2O5 — CID 167709251

IUPAC4-[2-(2-fluorophenyl)ethynyl]benzoic acid;4-[2-(2-fluorophenyl)ethynyl]-N-[(1-methoxycyclohexyl)methyl]benzamide;(1-methoxycyclohexyl)methanamine;hydrochloride
SMILESCOC1(CN)CCCCC1.COC1(CNC(=O)c2ccc(C#Cc3ccccc3F)cc2)CCCCC1.Cl.O=C(O)c1ccc(C#Cc2ccccc2F)cc1
InChIInChI=1S/C23H24FNO2.C15H9FO2.C8H17NO.ClH/c1-27-23(15-5-2-6-16-23)17-25-22(26)20-13-10-18(11-14-20)9-12-19-7-3-4-8-21(19)24;16-14-4-2-1-3-12(14)8-5-11-6-9-13(10-7-11)15(17)18;1-10-8(7-9)5-3-2-4-6-8;/h3-4,7-8,10-11,13-14H,2,5-6,15-17H2,1H3,(H,25,26);1-4,6-7,9-10H,(H,17,18);2-7,9H2,1H3;1H
InChIKeyUWAXJVFKYRJRSG-UHFFFAOYSA-N
MW785.37 g/mol
LogP8.94
Rot. Bonds7

About 4-[2-(2-fluorophenyl)ethynyl]benzoic acid;4-[2-(2-fluorophenyl)ethynyl]-N-[(1-methoxycyclohexyl)methyl]benzamide;(1-methoxycyclohexyl)methanamine;hydrochloride

4-[2-(2-fluorophenyl)ethynyl]benzoic acid;4-[2-(2-fluorophenyl)ethynyl]-N-[(1-methoxycyclohexyl)methyl]benzamide;(1-methoxycyclohexyl)methanamine;hydrochloride (PubChem CID 167709251) has the molecular formula C46H51ClF2N2O5 and a molecular weight of 785.37 g/mol. Its IUPAC name is 4-[2-(2-fluorophenyl)ethynyl]benzoic acid;4-[2-(2-fluorophenyl)ethynyl]-N-[(1-methoxycyclohexyl)methyl]benzamide;(1-methoxycyclohexyl)methanamine;hydrochloride.

Molecular Properties

Compound Name4-[2-(2-fluorophenyl)ethynyl]benzoic acid;4-[2-(2-fluorophenyl)ethynyl]-N-[(1-methoxycyclohexyl)methyl]benzamide;(1-methoxycyclohexyl)methanamine;hydrochloride
PubChem CID167709251
Molecular FormulaC46H51ClF2N2O5
Molecular Weight785.37 g/mol
Exact Mass784.35
IUPAC Name4-[2-(2-fluorophenyl)ethynyl]benzoic acid;4-[2-(2-fluorophenyl)ethynyl]-N-[(1-methoxycyclohexyl)methyl]benzamide;(1-methoxycyclohexyl)methanamine;hydrochloride
SMILESCOC1(CN)CCCCC1.COC1(CNC(=O)c2ccc(C#Cc3ccccc3F)cc2)CCCCC1.Cl.O=C(O)c1ccc(C#Cc2ccccc2F)cc1
InChIInChI=1S/C23H24FNO2.C15H9FO2.C8H17NO.ClH/c1-27-23(15-5-2-6-16-23)17-25-22(26)20-13-10-18(11-14-20)9-12-19-7-3-4-8-21(19)24;16-14-4-2-1-3-12(14)8-5-11-6-9-13(10-7-11)15(17)18;1-10-8(7-9)5-3-2-4-6-8;/h3-4,7-8,10-11,13-14H,2,5-6,15-17H2,1H3,(H,25,26);1-4,6-7,9-10H,(H,17,18);2-7,9H2,1H3;1H
InChIKeyUWAXJVFKYRJRSG-UHFFFAOYSA-N
XLogP8.94
TPSA110.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.37
LogP ≤ 58.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[2-(2-fluorophenyl)ethynyl]benzoic acid;4-[2-(2-fluorophenyl)ethynyl]-N-[(1-methoxycyclohexyl)methyl]benzamide;(1-methoxycyclohexyl)methanamine;hydrochloride with MolForge

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Related Compounds

[1-(cyclopropylmethyl)cycloheptyl]methanamine;N-[[1-(cyclopropylmethyl)cycloheptyl]methyl]-4-[2-(2-fluorophenyl)ethynyl]benzamide;4-[2-(2-fluorophenyl)ethynyl]benzoic acid
CID 167582354
4-[2-(2-fluorophenyl)ethynyl]-N-[[1-(hydroxymethyl)cyclohexyl]methyl]benzamide
CID 162688790
N-[[1-[2-(dimethylamino)-2-oxoethyl]cyclohexyl]methyl]-4-[2-(2-fluorophenyl)ethynyl]benzamide
CID 162688678
4-[2-(2-fluorophenyl)ethynyl]benzoic acid;4-[2-(2-fluorophenyl)ethynyl]-N-[[4-(2-methylpropyl)oxan-4-yl]methyl]benzamide;[4-(2-methylpropyl)oxan-4-yl]methanamine
CID 167707210
4-[2-(2,4-difluorophenyl)ethynyl]benzoic acid;4-[2-(2,4-difluorophenyl)ethynyl]-N-[(1-methylcyclopentyl)methyl]benzamide;(1-methylcyclopentyl)methanamine;hydrochloride
CID 167656759
N-[[4-(2-amino-2-oxoethyl)oxan-4-yl]methyl]-4-[2-(2-fluorophenyl)ethynyl]benzamide
CID 162688729
4-[2-(2-fluorophenyl)ethynyl]-N-[(4-hydroxyoxan-4-yl)methyl]benzamide
CID 162688811
4-[2-(2-fluorophenyl)ethynyl]-N-[[4-(2-methylpropyl)oxan-4-yl]methyl]benzamide
CID 167647348
(5,5-dimethyloxolan-3-yl)methanamine;N-[(5,5-dimethyloxolan-3-yl)methyl]-4-[2-(2-fluorophenyl)ethynyl]benzamide;4-[2-(2-fluorophenyl)ethynyl]benzoic acid
CID 167675114
3-[4-[[[4-[2-(2-fluorophenyl)ethynyl]benzoyl]amino]methyl]oxan-4-yl]propanoic acid;4-[2-(2-fluorophenyl)ethynyl]-N-[[4-(3-oxobutyl)oxan-4-yl]methyl]benzamide
CID 167684642
4-[2-(2-fluorophenyl)ethynyl]benzoic acid;4-[2-(2-fluorophenyl)ethynyl]-N-(oxan-3-ylmethyl)benzamide;oxan-3-ylmethanamine
CID 167587417
4-cyclopentylsulfonyl-N-[(1-methoxycyclohexyl)methyl]benzamide
CID 126789437

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-fluorophenyl)ethynyl]benzoic acid;4-[2-(2-fluorophenyl)ethynyl]-N-[(1-methoxycyclohexyl)methyl]benzamide;(1-methoxycyclohexyl)methanamine;hydrochloride?
The IUPAC name of 4-[2-(2-fluorophenyl)ethynyl]benzoic acid;4-[2-(2-fluorophenyl)ethynyl]-N-[(1-methoxycyclohexyl)methyl]benzamide;(1-methoxycyclohexyl)methanamine;hydrochloride (CID 167709251) is 4-[2-(2-fluorophenyl)ethynyl]benzoic acid;4-[2-(2-fluorophenyl)ethynyl]-N-[(1-methoxycyclohexyl)methyl]benzamide;(1-methoxycyclohexyl)methanamine;hydrochloride.
What is the SMILES notation for 4-[2-(2-fluorophenyl)ethynyl]benzoic acid;4-[2-(2-fluorophenyl)ethynyl]-N-[(1-methoxycyclohexyl)methyl]benzamide;(1-methoxycyclohexyl)methanamine;hydrochloride?
The canonical SMILES for 4-[2-(2-fluorophenyl)ethynyl]benzoic acid;4-[2-(2-fluorophenyl)ethynyl]-N-[(1-methoxycyclohexyl)methyl]benzamide;(1-methoxycyclohexyl)methanamine;hydrochloride is COC1(CN)CCCCC1.COC1(CNC(=O)c2ccc(C#Cc3ccccc3F)cc2)CCCCC1.Cl.O=C(O)c1ccc(C#Cc2ccccc2F)cc1.
What is the InChIKey of 4-[2-(2-fluorophenyl)ethynyl]benzoic acid;4-[2-(2-fluorophenyl)ethynyl]-N-[(1-methoxycyclohexyl)methyl]benzamide;(1-methoxycyclohexyl)methanamine;hydrochloride?
The InChIKey is UWAXJVFKYRJRSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FNO2.C15H9FO2.C8H17NO.ClH/c1-27-23(15-5-2-6-16-23)17-25-22(26)20-13-10-18(11-14-20)9-12-19-7-3-4-8-21(19)24;16-14-4-2-1-3-12(14)8-5-11-6-9-13(10-7-11)15(17)18;1-10-8(7-9)5-3-2-4-6-8;/h3-4,7-8,10-11,13-14H,2,5-6,15-17H2,1H3,(H,25,26);1-4,6-7,9-10H,(H,17,18);2-7,9H2,1H3;1H.
What are the key properties of 4-[2-(2-fluorophenyl)ethynyl]benzoic acid;4-[2-(2-fluorophenyl)ethynyl]-N-[(1-methoxycyclohexyl)methyl]benzamide;(1-methoxycyclohexyl)methanamine;hydrochloride?
4-[2-(2-fluorophenyl)ethynyl]benzoic acid;4-[2-(2-fluorophenyl)ethynyl]-N-[(1-methoxycyclohexyl)methyl]benzamide;(1-methoxycyclohexyl)methanamine;hydrochloride has a molecular weight of 785.37 g/mol, XLogP of 8.94, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-fluorophenyl)ethynyl]benzoic acid;4-[2-(2-fluorophenyl)ethynyl]-N-[(1-methoxycyclohexyl)methyl]benzamide;(1-methoxycyclohexyl)methanamine;hydrochloride is sourced from PubChem (CID 167709251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).