5-(4-ethylcyclohexyl)-2-[4-[2-[2-[4-[5-(4-ethylcyclohexyl)-2-pyridinyl]-2-fluorophenyl]ethoxy]ethyl]-3-fluorophenyl]pyridine

C42H50F2N2O — CID 140976199

IUPAC5-(4-ethylcyclohexyl)-2-[4-[2-[2-[4-[5-(4-ethylcyclohexyl)-2-pyridinyl]-2-fluorophenyl]ethoxy]ethyl]-3-fluorophenyl]pyridine
SMILESCCC1CCC(c2ccc(-c3ccc(CCOCCc4ccc(-c5ccc(C6CCC(CC)CC6)cn5)cc4F)c(F)c3)nc2)CC1
InChIInChI=1S/C42H50F2N2O/c1-3-29-5-9-31(10-6-29)37-17-19-41(45-27-37)35-15-13-33(39(43)25-35)21-23-47-24-22-34-14-16-36(26-40(34)44)42-20-18-38(28-46-42)32-11-7-30(4-2)8-12-32/h13-20,25-32H,3-12,21-24H2,1-2H3
InChIKeyHFQHDGKIQFGMKH-UHFFFAOYSA-N
MW636.87 g/mol
LogP11.26
Rot. Bonds12

About 5-(4-ethylcyclohexyl)-2-[4-[2-[2-[4-[5-(4-ethylcyclohexyl)-2-pyridinyl]-2-fluorophenyl]ethoxy]ethyl]-3-fluorophenyl]pyridine

5-(4-ethylcyclohexyl)-2-[4-[2-[2-[4-[5-(4-ethylcyclohexyl)-2-pyridinyl]-2-fluorophenyl]ethoxy]ethyl]-3-fluorophenyl]pyridine (PubChem CID 140976199) has the molecular formula C42H50F2N2O and a molecular weight of 636.87 g/mol. Its IUPAC name is 5-(4-ethylcyclohexyl)-2-[4-[2-[2-[4-[5-(4-ethylcyclohexyl)-2-pyridinyl]-2-fluorophenyl]ethoxy]ethyl]-3-fluorophenyl]pyridine.

Molecular Properties

Compound Name5-(4-ethylcyclohexyl)-2-[4-[2-[2-[4-[5-(4-ethylcyclohexyl)-2-pyridinyl]-2-fluorophenyl]ethoxy]ethyl]-3-fluorophenyl]pyridine
PubChem CID140976199
Molecular FormulaC42H50F2N2O
Molecular Weight636.87 g/mol
Exact Mass636.39
IUPAC Name5-(4-ethylcyclohexyl)-2-[4-[2-[2-[4-[5-(4-ethylcyclohexyl)-2-pyridinyl]-2-fluorophenyl]ethoxy]ethyl]-3-fluorophenyl]pyridine
SMILESCCC1CCC(c2ccc(-c3ccc(CCOCCc4ccc(-c5ccc(C6CCC(CC)CC6)cn5)cc4F)c(F)c3)nc2)CC1
InChIInChI=1S/C42H50F2N2O/c1-3-29-5-9-31(10-6-29)37-17-19-41(45-27-37)35-15-13-33(39(43)25-35)21-23-47-24-22-34-14-16-36(26-40(34)44)42-20-18-38(28-46-42)32-11-7-30(4-2)8-12-32/h13-20,25-32H,3-12,21-24H2,1-2H3
InChIKeyHFQHDGKIQFGMKH-UHFFFAOYSA-N
XLogP11.26
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.87
LogP ≤ 511.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-fluoro-6-(tetrahydro-2H-pyran-4-yl)phenyl)pyridine
CID 170633578
chromium;bis(N-[2,6-di(propan-2-yl)phenyl]-1-pyridin-2-ylmethanimine);oxolane;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139116951
bis(N-[2,6-di(propan-2-yl)phenyl]-1-pyridin-2-ylmethanimine);manganese;oxolane;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139116952
bis(N-[2,6-di(propan-2-yl)phenyl]-1-pyridin-2-ylmethanimine);iron;oxolane;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139116953
cobalt;bis(N-[2,6-di(propan-2-yl)phenyl]-1-pyridin-2-ylmethanimine);oxolane;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139116954
bis(N-[2,6-di(propan-2-yl)phenyl]-1-pyridin-2-ylmethanimine);nickel;oxolane;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139116955
bis(N-[2,6-di(propan-2-yl)phenyl]-1-pyridin-2-ylmethanimine);oxolane;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;zinc
CID 139116956
2-[(1S,2S)-1,2-bis(4-fluorophenyl)-2-pyridin-2-ylethyl]pyridine
CID 139188402
4-(4-Fluorophenyl)-6-p-tolyl-2,2'-bipyridine
CID 139238578
6,6'-(4'',6'-Di-tert-butyl-[1,1':3',1'':3'',1'''-quaterphenyl]-4',6''-diyl)bis(3-fluoropyridine)
CID 155908893
2-(4-(Tert-butyl)-2-(5-fluoropyridin-2-yl)-[1,1':4',1''-terphenyl]-2'-yl)-3-methylpyridine
CID 155908918
2-(4,4'-Di-tert-butyl-6'-(5-fluoropyridin-2-yl)-[1,1':3',1''-terphenyl]-2-yl)-3-fluoro-4-methylpyridine
CID 155908927

Frequently Asked Questions

What is the IUPAC name of 5-(4-ethylcyclohexyl)-2-[4-[2-[2-[4-[5-(4-ethylcyclohexyl)-2-pyridinyl]-2-fluorophenyl]ethoxy]ethyl]-3-fluorophenyl]pyridine?
The IUPAC name of 5-(4-ethylcyclohexyl)-2-[4-[2-[2-[4-[5-(4-ethylcyclohexyl)-2-pyridinyl]-2-fluorophenyl]ethoxy]ethyl]-3-fluorophenyl]pyridine (CID 140976199) is 5-(4-ethylcyclohexyl)-2-[4-[2-[2-[4-[5-(4-ethylcyclohexyl)-2-pyridinyl]-2-fluorophenyl]ethoxy]ethyl]-3-fluorophenyl]pyridine.
What is the SMILES notation for 5-(4-ethylcyclohexyl)-2-[4-[2-[2-[4-[5-(4-ethylcyclohexyl)-2-pyridinyl]-2-fluorophenyl]ethoxy]ethyl]-3-fluorophenyl]pyridine?
The canonical SMILES for 5-(4-ethylcyclohexyl)-2-[4-[2-[2-[4-[5-(4-ethylcyclohexyl)-2-pyridinyl]-2-fluorophenyl]ethoxy]ethyl]-3-fluorophenyl]pyridine is CCC1CCC(c2ccc(-c3ccc(CCOCCc4ccc(-c5ccc(C6CCC(CC)CC6)cn5)cc4F)c(F)c3)nc2)CC1.
What is the InChIKey of 5-(4-ethylcyclohexyl)-2-[4-[2-[2-[4-[5-(4-ethylcyclohexyl)-2-pyridinyl]-2-fluorophenyl]ethoxy]ethyl]-3-fluorophenyl]pyridine?
The InChIKey is HFQHDGKIQFGMKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H50F2N2O/c1-3-29-5-9-31(10-6-29)37-17-19-41(45-27-37)35-15-13-33(39(43)25-35)21-23-47-24-22-34-14-16-36(26-40(34)44)42-20-18-38(28-46-42)32-11-7-30(4-2)8-12-32/h13-20,25-32H,3-12,21-24H2,1-2H3.
What are the key properties of 5-(4-ethylcyclohexyl)-2-[4-[2-[2-[4-[5-(4-ethylcyclohexyl)-2-pyridinyl]-2-fluorophenyl]ethoxy]ethyl]-3-fluorophenyl]pyridine?
5-(4-ethylcyclohexyl)-2-[4-[2-[2-[4-[5-(4-ethylcyclohexyl)-2-pyridinyl]-2-fluorophenyl]ethoxy]ethyl]-3-fluorophenyl]pyridine has a molecular weight of 636.87 g/mol, XLogP of 11.26, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethylcyclohexyl)-2-[4-[2-[2-[4-[5-(4-ethylcyclohexyl)-2-pyridinyl]-2-fluorophenyl]ethoxy]ethyl]-3-fluorophenyl]pyridine is sourced from PubChem (CID 140976199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).