4-[2-(2,4-difluorophenyl)ethynyl]benzoic acid;4-[2-(2,4-difluorophenyl)ethynyl]-N-[[(3S)-oxolan-3-yl]methyl]benzamide;[(3S)-oxolan-3-yl]methanamine

C40H36F4N2O5 — CID 167586430

IUPAC4-[2-(2,4-difluorophenyl)ethynyl]benzoic acid;4-[2-(2,4-difluorophenyl)ethynyl]-N-[[(3S)-oxolan-3-yl]methyl]benzamide;[(3S)-oxolan-3-yl]methanamine
SMILESNC[C@@H]1CCOC1.O=C(NC[C@@H]1CCOC1)c1ccc(C#Cc2ccc(F)cc2F)cc1.O=C(O)c1ccc(C#Cc2ccc(F)cc2F)cc1
InChIInChI=1S/C20H17F2NO2.C15H8F2O2.C5H11NO/c21-18-8-7-16(19(22)11-18)4-1-14-2-5-17(6-3-14)20(24)23-12-15-9-10-25-13-15;16-13-8-7-11(14(17)9-13)4-1-10-2-5-12(6-3-10)15(18)19;6-3-5-1-2-7-4-5/h2-3,5-8,11,15H,9-10,12-13H2,(H,23,24);2-3,5-9H,(H,18,19);5H,1-4,6H2/t15-;;5-/m0.0/s1
InChIKeyHWBSGWAOGSEBBK-JRRHWEJXSA-N
MW700.73 g/mol
LogP6.18
Rot. Bonds5

About 4-[2-(2,4-difluorophenyl)ethynyl]benzoic acid;4-[2-(2,4-difluorophenyl)ethynyl]-N-[[(3S)-oxolan-3-yl]methyl]benzamide;[(3S)-oxolan-3-yl]methanamine

4-[2-(2,4-difluorophenyl)ethynyl]benzoic acid;4-[2-(2,4-difluorophenyl)ethynyl]-N-[[(3S)-oxolan-3-yl]methyl]benzamide;[(3S)-oxolan-3-yl]methanamine (PubChem CID 167586430) has the molecular formula C40H36F4N2O5 and a molecular weight of 700.73 g/mol. Its IUPAC name is 4-[2-(2,4-difluorophenyl)ethynyl]benzoic acid;4-[2-(2,4-difluorophenyl)ethynyl]-N-[[(3S)-oxolan-3-yl]methyl]benzamide;[(3S)-oxolan-3-yl]methanamine.

Molecular Properties

Compound Name4-[2-(2,4-difluorophenyl)ethynyl]benzoic acid;4-[2-(2,4-difluorophenyl)ethynyl]-N-[[(3S)-oxolan-3-yl]methyl]benzamide;[(3S)-oxolan-3-yl]methanamine
PubChem CID167586430
Molecular FormulaC40H36F4N2O5
Molecular Weight700.73 g/mol
Exact Mass700.26
IUPAC Name4-[2-(2,4-difluorophenyl)ethynyl]benzoic acid;4-[2-(2,4-difluorophenyl)ethynyl]-N-[[(3S)-oxolan-3-yl]methyl]benzamide;[(3S)-oxolan-3-yl]methanamine
SMILESNC[C@@H]1CCOC1.O=C(NC[C@@H]1CCOC1)c1ccc(C#Cc2ccc(F)cc2F)cc1.O=C(O)c1ccc(C#Cc2ccc(F)cc2F)cc1
InChIInChI=1S/C20H17F2NO2.C15H8F2O2.C5H11NO/c21-18-8-7-16(19(22)11-18)4-1-14-2-5-17(6-3-14)20(24)23-12-15-9-10-25-13-15;16-13-8-7-11(14(17)9-13)4-1-10-2-5-12(6-3-10)15(18)19;6-3-5-1-2-7-4-5/h2-3,5-8,11,15H,9-10,12-13H2,(H,23,24);2-3,5-9H,(H,18,19);5H,1-4,6H2/t15-;;5-/m0.0/s1
InChIKeyHWBSGWAOGSEBBK-JRRHWEJXSA-N
XLogP6.18
TPSA110.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.73
LogP ≤ 56.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[2-(2,4-difluorophenyl)ethynyl]benzoic acid;4-[2-(2,4-difluorophenyl)ethynyl]-N-[[(3S)-oxolan-3-yl]methyl]benzamide;[(3S)-oxolan-3-yl]methanamine with MolForge

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Related Compounds

4-[2-(2-fluorophenyl)ethynyl]benzoic acid;4-[2-(2-fluorophenyl)ethynyl]-N-(oxan-3-ylmethyl)benzamide;oxan-3-ylmethanamine
CID 167587417
4-[2-(2,4-difluorophenyl)ethynyl]-N-(oxan-2-ylmethyl)benzamide
CID 162688623
(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
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
3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(oxan-4-ylmethyl)benzamide
CID 63707253
4-fluoro-3-(oxolan-3-ylmethylamino)benzoic acid
CID 43728204
N-[[2-(cyclopropylamino)oxan-4-yl]methyl]-4-[2-(2-fluorophenyl)ethynyl]benzamide
CID 164936564
4-fluoro-N-(oxan-3-ylmethyl)-3-sulfamoylbenzamide
CID 61217199
3,5-dihydroxy-N-(oxolan-3-ylmethyl)benzamide
CID 103892243
[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-(4-fluorophenyl)-4-oxo-N-(oxolan-3-ylmethyl)butanamide
CID 47187587
4-(3-aminoprop-1-ynyl)-2-fluoro-N-(oxan-4-ylmethyl)benzamide
CID 63705769

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,4-difluorophenyl)ethynyl]benzoic acid;4-[2-(2,4-difluorophenyl)ethynyl]-N-[[(3S)-oxolan-3-yl]methyl]benzamide;[(3S)-oxolan-3-yl]methanamine?
The IUPAC name of 4-[2-(2,4-difluorophenyl)ethynyl]benzoic acid;4-[2-(2,4-difluorophenyl)ethynyl]-N-[[(3S)-oxolan-3-yl]methyl]benzamide;[(3S)-oxolan-3-yl]methanamine (CID 167586430) is 4-[2-(2,4-difluorophenyl)ethynyl]benzoic acid;4-[2-(2,4-difluorophenyl)ethynyl]-N-[[(3S)-oxolan-3-yl]methyl]benzamide;[(3S)-oxolan-3-yl]methanamine.
What is the SMILES notation for 4-[2-(2,4-difluorophenyl)ethynyl]benzoic acid;4-[2-(2,4-difluorophenyl)ethynyl]-N-[[(3S)-oxolan-3-yl]methyl]benzamide;[(3S)-oxolan-3-yl]methanamine?
The canonical SMILES for 4-[2-(2,4-difluorophenyl)ethynyl]benzoic acid;4-[2-(2,4-difluorophenyl)ethynyl]-N-[[(3S)-oxolan-3-yl]methyl]benzamide;[(3S)-oxolan-3-yl]methanamine is NC[C@@H]1CCOC1.O=C(NC[C@@H]1CCOC1)c1ccc(C#Cc2ccc(F)cc2F)cc1.O=C(O)c1ccc(C#Cc2ccc(F)cc2F)cc1.
What is the InChIKey of 4-[2-(2,4-difluorophenyl)ethynyl]benzoic acid;4-[2-(2,4-difluorophenyl)ethynyl]-N-[[(3S)-oxolan-3-yl]methyl]benzamide;[(3S)-oxolan-3-yl]methanamine?
The InChIKey is HWBSGWAOGSEBBK-JRRHWEJXSA-N. The full InChI is InChI=1S/C20H17F2NO2.C15H8F2O2.C5H11NO/c21-18-8-7-16(19(22)11-18)4-1-14-2-5-17(6-3-14)20(24)23-12-15-9-10-25-13-15;16-13-8-7-11(14(17)9-13)4-1-10-2-5-12(6-3-10)15(18)19;6-3-5-1-2-7-4-5/h2-3,5-8,11,15H,9-10,12-13H2,(H,23,24);2-3,5-9H,(H,18,19);5H,1-4,6H2/t15-;;5-/m0.0/s1.
What are the key properties of 4-[2-(2,4-difluorophenyl)ethynyl]benzoic acid;4-[2-(2,4-difluorophenyl)ethynyl]-N-[[(3S)-oxolan-3-yl]methyl]benzamide;[(3S)-oxolan-3-yl]methanamine?
4-[2-(2,4-difluorophenyl)ethynyl]benzoic acid;4-[2-(2,4-difluorophenyl)ethynyl]-N-[[(3S)-oxolan-3-yl]methyl]benzamide;[(3S)-oxolan-3-yl]methanamine has a molecular weight of 700.73 g/mol, XLogP of 6.18, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,4-difluorophenyl)ethynyl]benzoic acid;4-[2-(2,4-difluorophenyl)ethynyl]-N-[[(3S)-oxolan-3-yl]methyl]benzamide;[(3S)-oxolan-3-yl]methanamine is sourced from PubChem (CID 167586430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).