[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl] 2-fluoro-4-[5-(4-pentylcyclohexyl)pyrimidin-2-yl]benzoate

C35H30F8N2O3 — CID 58383305

IUPAC[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl] 2-fluoro-4-[5-(4-pentylcyclohexyl)pyrimidin-2-yl]benzoate
SMILESCCCCCC1CCC(c2cnc(-c3ccc(C(=O)Oc4cc(F)c(C(F)(F)Oc5cc(F)c(F)c(F)c5)c(F)c4)c(F)c3)nc2)CC1
InChIInChI=1S/C35H30F8N2O3/c1-2-3-4-5-19-6-8-20(9-7-19)22-17-44-33(45-18-22)21-10-11-25(26(36)12-21)34(46)47-23-13-27(37)31(28(38)14-23)35(42,43)48-24-15-29(39)32(41)30(40)16-24/h10-20H,2-9H2,1H3
InChIKeyDSNCCYCVKPOLNC-UHFFFAOYSA-N
MW678.62 g/mol
LogP10.18
Rot. Bonds11

About [4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl] 2-fluoro-4-[5-(4-pentylcyclohexyl)pyrimidin-2-yl]benzoate

[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl] 2-fluoro-4-[5-(4-pentylcyclohexyl)pyrimidin-2-yl]benzoate (PubChem CID 58383305) has the molecular formula C35H30F8N2O3 and a molecular weight of 678.62 g/mol. Its IUPAC name is [4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl] 2-fluoro-4-[5-(4-pentylcyclohexyl)pyrimidin-2-yl]benzoate.

Molecular Properties

Compound Name[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl] 2-fluoro-4-[5-(4-pentylcyclohexyl)pyrimidin-2-yl]benzoate
PubChem CID58383305
Molecular FormulaC35H30F8N2O3
Molecular Weight678.62 g/mol
Exact Mass678.21
IUPAC Name[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl] 2-fluoro-4-[5-(4-pentylcyclohexyl)pyrimidin-2-yl]benzoate
SMILESCCCCCC1CCC(c2cnc(-c3ccc(C(=O)Oc4cc(F)c(C(F)(F)Oc5cc(F)c(F)c(F)c5)c(F)c4)c(F)c3)nc2)CC1
InChIInChI=1S/C35H30F8N2O3/c1-2-3-4-5-19-6-8-20(9-7-19)22-17-44-33(45-18-22)21-10-11-25(26(36)12-21)34(46)47-23-13-27(37)31(28(38)14-23)35(42,43)48-24-15-29(39)32(41)30(40)16-24/h10-20H,2-9H2,1H3
InChIKeyDSNCCYCVKPOLNC-UHFFFAOYSA-N
XLogP10.18
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.62
LogP ≤ 510.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl] 2-fluoro-4-[5-(4-pentylcyclohexyl)pyrimidin-2-yl]benzoate?
The IUPAC name of [4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl] 2-fluoro-4-[5-(4-pentylcyclohexyl)pyrimidin-2-yl]benzoate (CID 58383305) is [4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl] 2-fluoro-4-[5-(4-pentylcyclohexyl)pyrimidin-2-yl]benzoate.
What is the SMILES notation for [4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl] 2-fluoro-4-[5-(4-pentylcyclohexyl)pyrimidin-2-yl]benzoate?
The canonical SMILES for [4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl] 2-fluoro-4-[5-(4-pentylcyclohexyl)pyrimidin-2-yl]benzoate is CCCCCC1CCC(c2cnc(-c3ccc(C(=O)Oc4cc(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-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl] 2-fluoro-4-[5-(4-pentylcyclohexyl)pyrimidin-2-yl]benzoate?
The InChIKey is DSNCCYCVKPOLNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30F8N2O3/c1-2-3-4-5-19-6-8-20(9-7-19)22-17-44-33(45-18-22)21-10-11-25(26(36)12-21)34(46)47-23-13-27(37)31(28(38)14-23)35(42,43)48-24-15-29(39)32(41)30(40)16-24/h10-20H,2-9H2,1H3.
What are the key properties of [4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl] 2-fluoro-4-[5-(4-pentylcyclohexyl)pyrimidin-2-yl]benzoate?
[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl] 2-fluoro-4-[5-(4-pentylcyclohexyl)pyrimidin-2-yl]benzoate has a molecular weight of 678.62 g/mol, XLogP of 10.18, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl] 2-fluoro-4-[5-(4-pentylcyclohexyl)pyrimidin-2-yl]benzoate is sourced from PubChem (CID 58383305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).