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

C35H31F8NO — CID 58383352

IUPAC2-[4-[difluoro-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]cyclohexyl]oxymethyl]-3,5-difluorophenyl]-5-pentylpyridine
SMILESCCCCCc1ccc(-c2cc(F)c(C(F)(F)OC3CCC(c4ccc(-c5cc(F)c(F)c(F)c5)c(F)c4)CC3)c(F)c2)nc1
InChIInChI=1S/C35H31F8NO/c1-2-3-4-5-20-6-13-32(44-19-20)24-17-28(37)33(29(38)18-24)35(42,43)45-25-10-7-21(8-11-25)22-9-12-26(27(36)14-22)23-15-30(39)34(41)31(40)16-23/h6,9,12-19,21,25H,2-5,7-8,10-11H2,1H3
InChIKeyVFHUFYZKNNPVMP-UHFFFAOYSA-N
MW633.62 g/mol
LogP10.78
Rot. Bonds10

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

2-[4-[difluoro-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]cyclohexyl]oxymethyl]-3,5-difluorophenyl]-5-pentylpyridine (PubChem CID 58383352) has the molecular formula C35H31F8NO and a molecular weight of 633.62 g/mol. Its IUPAC name is 2-[4-[difluoro-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]cyclohexyl]oxymethyl]-3,5-difluorophenyl]-5-pentylpyridine.

Molecular Properties

Compound Name2-[4-[difluoro-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]cyclohexyl]oxymethyl]-3,5-difluorophenyl]-5-pentylpyridine
PubChem CID58383352
Molecular FormulaC35H31F8NO
Molecular Weight633.62 g/mol
Exact Mass633.23
IUPAC Name2-[4-[difluoro-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]cyclohexyl]oxymethyl]-3,5-difluorophenyl]-5-pentylpyridine
SMILESCCCCCc1ccc(-c2cc(F)c(C(F)(F)OC3CCC(c4ccc(-c5cc(F)c(F)c(F)c5)c(F)c4)CC3)c(F)c2)nc1
InChIInChI=1S/C35H31F8NO/c1-2-3-4-5-20-6-13-32(44-19-20)24-17-28(37)33(29(38)18-24)35(42,43)45-25-10-7-21(8-11-25)22-9-12-26(27(36)14-22)23-15-30(39)34(41)31(40)16-23/h6,9,12-19,21,25H,2-5,7-8,10-11H2,1H3
InChIKeyVFHUFYZKNNPVMP-UHFFFAOYSA-N
XLogP10.78
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.62
LogP ≤ 510.78
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-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]cyclohexyl]oxymethyl]-3,5-difluorophenyl]-5-pentylpyridine?
The IUPAC name of 2-[4-[difluoro-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]cyclohexyl]oxymethyl]-3,5-difluorophenyl]-5-pentylpyridine (CID 58383352) is 2-[4-[difluoro-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]cyclohexyl]oxymethyl]-3,5-difluorophenyl]-5-pentylpyridine.
What is the SMILES notation for 2-[4-[difluoro-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]cyclohexyl]oxymethyl]-3,5-difluorophenyl]-5-pentylpyridine?
The canonical SMILES for 2-[4-[difluoro-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]cyclohexyl]oxymethyl]-3,5-difluorophenyl]-5-pentylpyridine is CCCCCc1ccc(-c2cc(F)c(C(F)(F)OC3CCC(c4ccc(-c5cc(F)c(F)c(F)c5)c(F)c4)CC3)c(F)c2)nc1.
What is the InChIKey of 2-[4-[difluoro-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]cyclohexyl]oxymethyl]-3,5-difluorophenyl]-5-pentylpyridine?
The InChIKey is VFHUFYZKNNPVMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31F8NO/c1-2-3-4-5-20-6-13-32(44-19-20)24-17-28(37)33(29(38)18-24)35(42,43)45-25-10-7-21(8-11-25)22-9-12-26(27(36)14-22)23-15-30(39)34(41)31(40)16-23/h6,9,12-19,21,25H,2-5,7-8,10-11H2,1H3.
What are the key properties of 2-[4-[difluoro-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]cyclohexyl]oxymethyl]-3,5-difluorophenyl]-5-pentylpyridine?
2-[4-[difluoro-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]cyclohexyl]oxymethyl]-3,5-difluorophenyl]-5-pentylpyridine has a molecular weight of 633.62 g/mol, XLogP of 10.78, 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-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]cyclohexyl]oxymethyl]-3,5-difluorophenyl]-5-pentylpyridine is sourced from PubChem (CID 58383352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).