[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-[5-(4-pentylcyclohexyl)-2-pyridinyl]methanone

C36H31F8NO2 — CID 58383762

IUPAC[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-[5-(4-pentylcyclohexyl)-2-pyridinyl]methanone
SMILESCCCCCC1CCC(c2ccc(C(=O)c3ccc(-c4cc(F)c(C(F)(F)Oc5cc(F)c(F)c(F)c5)c(F)c4)c(F)c3)nc2)CC1
InChIInChI=1S/C36H31F8NO2/c1-2-3-4-5-20-6-8-21(9-7-20)23-11-13-32(45-19-23)35(46)22-10-12-26(27(37)14-22)24-15-28(38)33(29(39)16-24)36(43,44)47-25-17-30(40)34(42)31(41)18-25/h10-21H,2-9H2,1H3
InChIKeyFALPCKCTUHVYPR-UHFFFAOYSA-N
MW661.63 g/mol
LogP10.80
Rot. Bonds11

About [4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-[5-(4-pentylcyclohexyl)-2-pyridinyl]methanone

[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-[5-(4-pentylcyclohexyl)-2-pyridinyl]methanone (PubChem CID 58383762) has the molecular formula C36H31F8NO2 and a molecular weight of 661.63 g/mol. Its IUPAC name is [4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-[5-(4-pentylcyclohexyl)-2-pyridinyl]methanone.

Molecular Properties

Compound Name[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-[5-(4-pentylcyclohexyl)-2-pyridinyl]methanone
PubChem CID58383762
Molecular FormulaC36H31F8NO2
Molecular Weight661.63 g/mol
Exact Mass661.22
IUPAC Name[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-[5-(4-pentylcyclohexyl)-2-pyridinyl]methanone
SMILESCCCCCC1CCC(c2ccc(C(=O)c3ccc(-c4cc(F)c(C(F)(F)Oc5cc(F)c(F)c(F)c5)c(F)c4)c(F)c3)nc2)CC1
InChIInChI=1S/C36H31F8NO2/c1-2-3-4-5-20-6-8-21(9-7-20)23-11-13-32(45-19-23)35(46)22-10-12-26(27(37)14-22)24-15-28(38)33(29(39)16-24)36(43,44)47-25-17-30(40)34(42)31(41)18-25/h10-21H,2-9H2,1H3
InChIKeyFALPCKCTUHVYPR-UHFFFAOYSA-N
XLogP10.80
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.63
LogP ≤ 510.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 [4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-[5-(4-pentylcyclohexyl)-2-pyridinyl]methanone?
The IUPAC name of [4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-[5-(4-pentylcyclohexyl)-2-pyridinyl]methanone (CID 58383762) is [4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-[5-(4-pentylcyclohexyl)-2-pyridinyl]methanone.
What is the SMILES notation for [4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-[5-(4-pentylcyclohexyl)-2-pyridinyl]methanone?
The canonical SMILES for [4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-[5-(4-pentylcyclohexyl)-2-pyridinyl]methanone is CCCCCC1CCC(c2ccc(C(=O)c3ccc(-c4cc(F)c(C(F)(F)Oc5cc(F)c(F)c(F)c5)c(F)c4)c(F)c3)nc2)CC1.
What is the InChIKey of [4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-[5-(4-pentylcyclohexyl)-2-pyridinyl]methanone?
The InChIKey is FALPCKCTUHVYPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31F8NO2/c1-2-3-4-5-20-6-8-21(9-7-20)23-11-13-32(45-19-23)35(46)22-10-12-26(27(37)14-22)24-15-28(38)33(29(39)16-24)36(43,44)47-25-17-30(40)34(42)31(41)18-25/h10-21H,2-9H2,1H3.
What are the key properties of [4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-[5-(4-pentylcyclohexyl)-2-pyridinyl]methanone?
[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-[5-(4-pentylcyclohexyl)-2-pyridinyl]methanone has a molecular weight of 661.63 g/mol, XLogP of 10.80, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-[5-(4-pentylcyclohexyl)-2-pyridinyl]methanone is sourced from PubChem (CID 58383762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).