4-[2-(2-fluorophenyl)ethynyl]-N-[[1-(hydroxymethyl)cyclohexyl]methyl]benzamide

C23H24FNO2 — CID 162688790

IUPAC4-[2-(2-fluorophenyl)ethynyl]-N-[[1-(hydroxymethyl)cyclohexyl]methyl]benzamide
SMILESO=C(NCC1(CO)CCCCC1)c1ccc(C#Cc2ccccc2F)cc1
InChIInChI=1S/C23H24FNO2/c24-21-7-3-2-6-19(21)11-8-18-9-12-20(13-10-18)22(27)25-16-23(17-26)14-4-1-5-15-23/h2-3,6-7,9-10,12-13,26H,1,4-5,14-17H2,(H,25,27)
InChIKeyACWZRBVPDHXTBR-UHFFFAOYSA-N
MW365.45 g/mol
LogP3.90
Rot. Bonds4

About 4-[2-(2-fluorophenyl)ethynyl]-N-[[1-(hydroxymethyl)cyclohexyl]methyl]benzamide

4-[2-(2-fluorophenyl)ethynyl]-N-[[1-(hydroxymethyl)cyclohexyl]methyl]benzamide (PubChem CID 162688790) has the molecular formula C23H24FNO2 and a molecular weight of 365.45 g/mol. Its IUPAC name is 4-[2-(2-fluorophenyl)ethynyl]-N-[[1-(hydroxymethyl)cyclohexyl]methyl]benzamide.

Molecular Properties

Compound Name4-[2-(2-fluorophenyl)ethynyl]-N-[[1-(hydroxymethyl)cyclohexyl]methyl]benzamide
PubChem CID162688790
Molecular FormulaC23H24FNO2
Molecular Weight365.45 g/mol
Exact Mass365.18
IUPAC Name4-[2-(2-fluorophenyl)ethynyl]-N-[[1-(hydroxymethyl)cyclohexyl]methyl]benzamide
SMILESO=C(NCC1(CO)CCCCC1)c1ccc(C#Cc2ccccc2F)cc1
InChIInChI=1S/C23H24FNO2/c24-21-7-3-2-6-19(21)11-8-18-9-12-20(13-10-18)22(27)25-16-23(17-26)14-4-1-5-15-23/h2-3,6-7,9-10,12-13,26H,1,4-5,14-17H2,(H,25,27)
InChIKeyACWZRBVPDHXTBR-UHFFFAOYSA-N
XLogP3.90
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.45
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[[1-[2-(dimethylamino)-2-oxoethyl]cyclohexyl]methyl]-4-[2-(2-fluorophenyl)ethynyl]benzamide
CID 162688678
N-[[4-(2-amino-2-oxoethyl)oxan-4-yl]methyl]-4-[2-(2-fluorophenyl)ethynyl]benzamide
CID 162688729
[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-[[4-(2-methylpropyl)oxan-4-yl]methyl]benzamide
CID 167647348
4-[2-(2-fluorophenyl)ethynyl]-N-[(4-hydroxyoxan-4-yl)methyl]benzamide
CID 162688811
4-[2-(2-fluorophenyl)ethynyl]benzoic acid;4-[2-(2-fluorophenyl)ethynyl]-N-[(1-methoxycyclohexyl)methyl]benzamide;(1-methoxycyclohexyl)methanamine;hydrochloride
CID 167709251
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-[[4-(2-methylpropyl)oxan-4-yl]methyl]benzamide;[4-(2-methylpropyl)oxan-4-yl]methanamine
CID 167707210
4-fluoro-N-[[1-(hydroxymethyl)cyclohexyl]methyl]-3-methylbenzamide
CID 115701270
2,3-difluoro-N-[[1-(hydroxymethyl)cyclopentyl]methyl]benzamide
CID 113293749
4-amino-3-fluoro-N-[[1-(hydroxymethyl)cyclopentyl]methyl]benzamide
CID 115357758
N-[[1-(hydroxymethyl)cyclopentyl]methyl]-3-phenylprop-2-ynamide
CID 115362542

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-fluorophenyl)ethynyl]-N-[[1-(hydroxymethyl)cyclohexyl]methyl]benzamide?
The IUPAC name of 4-[2-(2-fluorophenyl)ethynyl]-N-[[1-(hydroxymethyl)cyclohexyl]methyl]benzamide (CID 162688790) is 4-[2-(2-fluorophenyl)ethynyl]-N-[[1-(hydroxymethyl)cyclohexyl]methyl]benzamide.
What is the SMILES notation for 4-[2-(2-fluorophenyl)ethynyl]-N-[[1-(hydroxymethyl)cyclohexyl]methyl]benzamide?
The canonical SMILES for 4-[2-(2-fluorophenyl)ethynyl]-N-[[1-(hydroxymethyl)cyclohexyl]methyl]benzamide is O=C(NCC1(CO)CCCCC1)c1ccc(C#Cc2ccccc2F)cc1.
What is the InChIKey of 4-[2-(2-fluorophenyl)ethynyl]-N-[[1-(hydroxymethyl)cyclohexyl]methyl]benzamide?
The InChIKey is ACWZRBVPDHXTBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FNO2/c24-21-7-3-2-6-19(21)11-8-18-9-12-20(13-10-18)22(27)25-16-23(17-26)14-4-1-5-15-23/h2-3,6-7,9-10,12-13,26H,1,4-5,14-17H2,(H,25,27).
What are the key properties of 4-[2-(2-fluorophenyl)ethynyl]-N-[[1-(hydroxymethyl)cyclohexyl]methyl]benzamide?
4-[2-(2-fluorophenyl)ethynyl]-N-[[1-(hydroxymethyl)cyclohexyl]methyl]benzamide has a molecular weight of 365.45 g/mol, XLogP of 3.90, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-fluorophenyl)ethynyl]-N-[[1-(hydroxymethyl)cyclohexyl]methyl]benzamide is sourced from PubChem (CID 162688790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).