2-[4-[difluoro-[4-[4-(3,4,5-trifluorophenyl)phenyl]cyclohexyl]oxymethyl]-3-fluorophenyl]-5-pentylpyridine

C35H33F6NO — CID 58383552

IUPAC2-[4-[difluoro-[4-[4-(3,4,5-trifluorophenyl)phenyl]cyclohexyl]oxymethyl]-3-fluorophenyl]-5-pentylpyridine
SMILESCCCCCc1ccc(-c2ccc(C(F)(F)OC3CCC(c4ccc(-c5cc(F)c(F)c(F)c5)cc4)CC3)c(F)c2)nc1
InChIInChI=1S/C35H33F6NO/c1-2-3-4-5-22-6-17-33(42-21-22)26-13-16-29(30(36)18-26)35(40,41)43-28-14-11-24(12-15-28)23-7-9-25(10-8-23)27-19-31(37)34(39)32(38)20-27/h6-10,13,16-21,24,28H,2-5,11-12,14-15H2,1H3
InChIKeyZKJAMEQYUBJMQO-UHFFFAOYSA-N
MW597.64 g/mol
LogP10.50
Rot. Bonds10

About 2-[4-[difluoro-[4-[4-(3,4,5-trifluorophenyl)phenyl]cyclohexyl]oxymethyl]-3-fluorophenyl]-5-pentylpyridine

2-[4-[difluoro-[4-[4-(3,4,5-trifluorophenyl)phenyl]cyclohexyl]oxymethyl]-3-fluorophenyl]-5-pentylpyridine (PubChem CID 58383552) has the molecular formula C35H33F6NO and a molecular weight of 597.64 g/mol. Its IUPAC name is 2-[4-[difluoro-[4-[4-(3,4,5-trifluorophenyl)phenyl]cyclohexyl]oxymethyl]-3-fluorophenyl]-5-pentylpyridine.

Molecular Properties

Compound Name2-[4-[difluoro-[4-[4-(3,4,5-trifluorophenyl)phenyl]cyclohexyl]oxymethyl]-3-fluorophenyl]-5-pentylpyridine
PubChem CID58383552
Molecular FormulaC35H33F6NO
Molecular Weight597.64 g/mol
Exact Mass597.25
IUPAC Name2-[4-[difluoro-[4-[4-(3,4,5-trifluorophenyl)phenyl]cyclohexyl]oxymethyl]-3-fluorophenyl]-5-pentylpyridine
SMILESCCCCCc1ccc(-c2ccc(C(F)(F)OC3CCC(c4ccc(-c5cc(F)c(F)c(F)c5)cc4)CC3)c(F)c2)nc1
InChIInChI=1S/C35H33F6NO/c1-2-3-4-5-22-6-17-33(42-21-22)26-13-16-29(30(36)18-26)35(40,41)43-28-14-11-24(12-15-28)23-7-9-25(10-8-23)27-19-31(37)34(39)32(38)20-27/h6-10,13,16-21,24,28H,2-5,11-12,14-15H2,1H3
InChIKeyZKJAMEQYUBJMQO-UHFFFAOYSA-N
XLogP10.50
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.64
LogP ≤ 510.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[difluoro-[4-[4-(3,4,5-trifluorophenyl)phenyl]cyclohexyl]oxymethyl]-3-fluorophenyl]-5-pentylpyridine?
The IUPAC name of 2-[4-[difluoro-[4-[4-(3,4,5-trifluorophenyl)phenyl]cyclohexyl]oxymethyl]-3-fluorophenyl]-5-pentylpyridine (CID 58383552) is 2-[4-[difluoro-[4-[4-(3,4,5-trifluorophenyl)phenyl]cyclohexyl]oxymethyl]-3-fluorophenyl]-5-pentylpyridine.
What is the SMILES notation for 2-[4-[difluoro-[4-[4-(3,4,5-trifluorophenyl)phenyl]cyclohexyl]oxymethyl]-3-fluorophenyl]-5-pentylpyridine?
The canonical SMILES for 2-[4-[difluoro-[4-[4-(3,4,5-trifluorophenyl)phenyl]cyclohexyl]oxymethyl]-3-fluorophenyl]-5-pentylpyridine is CCCCCc1ccc(-c2ccc(C(F)(F)OC3CCC(c4ccc(-c5cc(F)c(F)c(F)c5)cc4)CC3)c(F)c2)nc1.
What is the InChIKey of 2-[4-[difluoro-[4-[4-(3,4,5-trifluorophenyl)phenyl]cyclohexyl]oxymethyl]-3-fluorophenyl]-5-pentylpyridine?
The InChIKey is ZKJAMEQYUBJMQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33F6NO/c1-2-3-4-5-22-6-17-33(42-21-22)26-13-16-29(30(36)18-26)35(40,41)43-28-14-11-24(12-15-28)23-7-9-25(10-8-23)27-19-31(37)34(39)32(38)20-27/h6-10,13,16-21,24,28H,2-5,11-12,14-15H2,1H3.
What are the key properties of 2-[4-[difluoro-[4-[4-(3,4,5-trifluorophenyl)phenyl]cyclohexyl]oxymethyl]-3-fluorophenyl]-5-pentylpyridine?
2-[4-[difluoro-[4-[4-(3,4,5-trifluorophenyl)phenyl]cyclohexyl]oxymethyl]-3-fluorophenyl]-5-pentylpyridine has a molecular weight of 597.64 g/mol, XLogP of 10.50, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[difluoro-[4-[4-(3,4,5-trifluorophenyl)phenyl]cyclohexyl]oxymethyl]-3-fluorophenyl]-5-pentylpyridine is sourced from PubChem (CID 58383552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).