3-[2-[4-(4-butylphenyl)cyclohexyl]ethynyl]-2,6-difluoropyridine;2,6-difluoro-3-[2-[4-(4-propylphenyl)cyclohexyl]ethynyl]pyridine

C45H48F4N2 — CID 67924036

IUPAC3-[2-[4-(4-butylphenyl)cyclohexyl]ethynyl]-2,6-difluoropyridine;2,6-difluoro-3-[2-[4-(4-propylphenyl)cyclohexyl]ethynyl]pyridine
SMILESCCCCc1ccc(C2CCC(C#Cc3ccc(F)nc3F)CC2)cc1.CCCc1ccc(C2CCC(C#Cc3ccc(F)nc3F)CC2)cc1
InChIInChI=1S/C23H25F2N.C22H23F2N/c1-2-3-4-17-5-10-19(11-6-17)20-12-7-18(8-13-20)9-14-21-15-16-22(24)26-23(21)25;1-2-3-16-4-9-18(10-5-16)19-11-6-17(7-12-19)8-13-20-14-15-21(23)25-22(20)24/h5-6,10-11,15-16,18,20H,2-4,7-8,12-13H2,1H3;4-5,9-10,14-15,17,19H,2-3,6-7,11-12H2,1H3
InChIKeyNDSCJZMWMLVXDP-UHFFFAOYSA-N
MW692.88 g/mol
LogP11.67
Rot. Bonds7

About 3-[2-[4-(4-butylphenyl)cyclohexyl]ethynyl]-2,6-difluoropyridine;2,6-difluoro-3-[2-[4-(4-propylphenyl)cyclohexyl]ethynyl]pyridine

3-[2-[4-(4-butylphenyl)cyclohexyl]ethynyl]-2,6-difluoropyridine;2,6-difluoro-3-[2-[4-(4-propylphenyl)cyclohexyl]ethynyl]pyridine (PubChem CID 67924036) has the molecular formula C45H48F4N2 and a molecular weight of 692.88 g/mol. Its IUPAC name is 3-[2-[4-(4-butylphenyl)cyclohexyl]ethynyl]-2,6-difluoropyridine;2,6-difluoro-3-[2-[4-(4-propylphenyl)cyclohexyl]ethynyl]pyridine.

Molecular Properties

Compound Name3-[2-[4-(4-butylphenyl)cyclohexyl]ethynyl]-2,6-difluoropyridine;2,6-difluoro-3-[2-[4-(4-propylphenyl)cyclohexyl]ethynyl]pyridine
PubChem CID67924036
Molecular FormulaC45H48F4N2
Molecular Weight692.88 g/mol
Exact Mass692.38
IUPAC Name3-[2-[4-(4-butylphenyl)cyclohexyl]ethynyl]-2,6-difluoropyridine;2,6-difluoro-3-[2-[4-(4-propylphenyl)cyclohexyl]ethynyl]pyridine
SMILESCCCCc1ccc(C2CCC(C#Cc3ccc(F)nc3F)CC2)cc1.CCCc1ccc(C2CCC(C#Cc3ccc(F)nc3F)CC2)cc1
InChIInChI=1S/C23H25F2N.C22H23F2N/c1-2-3-4-17-5-10-19(11-6-17)20-12-7-18(8-13-20)9-14-21-15-16-22(24)26-23(21)25;1-2-3-16-4-9-18(10-5-16)19-11-6-17(7-12-19)8-13-20-14-15-21(23)25-22(20)24/h5-6,10-11,15-16,18,20H,2-4,7-8,12-13H2,1H3;4-5,9-10,14-15,17,19H,2-3,6-7,11-12H2,1H3
InChIKeyNDSCJZMWMLVXDP-UHFFFAOYSA-N
XLogP11.67
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.88
LogP ≤ 511.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-[2-[4-(4-butylphenyl)cyclohexyl]ethynyl]-2,6-difluoropyridine;2,6-difluoro-3-[2-[4-(4-propylphenyl)cyclohexyl]ethynyl]pyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,6-difluoro-3-[2-[4-(4-propylphenyl)cyclohexyl]ethynyl]pyridine
CID 19765437
2,3,6-trifluoro-5-[2-[4-(4-hexylphenyl)cyclohexyl]ethynyl]pyridine
CID 23190534
1-butyl-4-[2-[4-(4-butylphenyl)cyclohexyl]ethynyl]benzene
CID 19983873
1-butyl-4-[4-[2-(4-propylphenyl)ethynyl]cyclohexyl]benzene;1-heptyl-4-[4-[2-(4-propylphenyl)ethynyl]cyclohexyl]benzene;1-hexyl-4-[4-[2-(4-propylphenyl)ethynyl]cyclohexyl]benzene;1-pentyl-4-[4-[2-(4-propylphenyl)ethynyl]cyclohexyl]benzene
CID 173394264
1-hexyl-4-[2-[4-(4-propylphenyl)cyclohexyl]ethynyl]benzene
CID 19984884
1-octyl-4-[2-[4-(4-propylphenyl)cyclohexyl]ethynyl]benzene
CID 19984382
3-[2-(4-butylphenyl)ethynyl]-2,6-difluoropyridine
CID 19765720
6-[4-[2-(4-butyl-2-fluorophenyl)ethynyl]cyclohexyl]-2,3-difluoronaphthalene
CID 139846656
1-butyl-4-[2-[4-(4-heptylphenyl)cyclohexyl]ethynyl]benzene
CID 19983904
1-heptyl-4-[2-[4-(4-pentylphenyl)cyclohexyl]ethynyl]benzene
CID 19984134
3-[2-[4-(4-ethylcyclohexyl)cyclohexyl]ethynyl]-2,6-difluoropyridine
CID 19765466
6-[2-[4-(4-butylphenyl)cyclohexyl]ethynyl]-1,2,3,8-tetrafluoronaphthalene
CID 139847298

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(4-butylphenyl)cyclohexyl]ethynyl]-2,6-difluoropyridine;2,6-difluoro-3-[2-[4-(4-propylphenyl)cyclohexyl]ethynyl]pyridine?
The IUPAC name of 3-[2-[4-(4-butylphenyl)cyclohexyl]ethynyl]-2,6-difluoropyridine;2,6-difluoro-3-[2-[4-(4-propylphenyl)cyclohexyl]ethynyl]pyridine (CID 67924036) is 3-[2-[4-(4-butylphenyl)cyclohexyl]ethynyl]-2,6-difluoropyridine;2,6-difluoro-3-[2-[4-(4-propylphenyl)cyclohexyl]ethynyl]pyridine.
What is the SMILES notation for 3-[2-[4-(4-butylphenyl)cyclohexyl]ethynyl]-2,6-difluoropyridine;2,6-difluoro-3-[2-[4-(4-propylphenyl)cyclohexyl]ethynyl]pyridine?
The canonical SMILES for 3-[2-[4-(4-butylphenyl)cyclohexyl]ethynyl]-2,6-difluoropyridine;2,6-difluoro-3-[2-[4-(4-propylphenyl)cyclohexyl]ethynyl]pyridine is CCCCc1ccc(C2CCC(C#Cc3ccc(F)nc3F)CC2)cc1.CCCc1ccc(C2CCC(C#Cc3ccc(F)nc3F)CC2)cc1.
What is the InChIKey of 3-[2-[4-(4-butylphenyl)cyclohexyl]ethynyl]-2,6-difluoropyridine;2,6-difluoro-3-[2-[4-(4-propylphenyl)cyclohexyl]ethynyl]pyridine?
The InChIKey is NDSCJZMWMLVXDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2N.C22H23F2N/c1-2-3-4-17-5-10-19(11-6-17)20-12-7-18(8-13-20)9-14-21-15-16-22(24)26-23(21)25;1-2-3-16-4-9-18(10-5-16)19-11-6-17(7-12-19)8-13-20-14-15-21(23)25-22(20)24/h5-6,10-11,15-16,18,20H,2-4,7-8,12-13H2,1H3;4-5,9-10,14-15,17,19H,2-3,6-7,11-12H2,1H3.
What are the key properties of 3-[2-[4-(4-butylphenyl)cyclohexyl]ethynyl]-2,6-difluoropyridine;2,6-difluoro-3-[2-[4-(4-propylphenyl)cyclohexyl]ethynyl]pyridine?
3-[2-[4-(4-butylphenyl)cyclohexyl]ethynyl]-2,6-difluoropyridine;2,6-difluoro-3-[2-[4-(4-propylphenyl)cyclohexyl]ethynyl]pyridine has a molecular weight of 692.88 g/mol, XLogP of 11.67, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(4-butylphenyl)cyclohexyl]ethynyl]-2,6-difluoropyridine;2,6-difluoro-3-[2-[4-(4-propylphenyl)cyclohexyl]ethynyl]pyridine is sourced from PubChem (CID 67924036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).