2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-[4-(5-pentyl-1,3-dioxan-2-yl)cyclohexyl]pyridine

C33H34F7NO3 — CID 58383435

IUPAC2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-[4-(5-pentyl-1,3-dioxan-2-yl)cyclohexyl]pyridine
SMILESCCCCCC1COC(C2CCC(c3ccc(-c4cc(F)c(C(F)(F)Oc5cc(F)c(F)c(F)c5)c(F)c4)nc3)CC2)OC1
InChIInChI=1S/C33H34F7NO3/c1-2-3-4-5-19-17-42-32(43-18-19)21-8-6-20(7-9-21)22-10-11-29(41-16-22)23-12-25(34)30(26(35)13-23)33(39,40)44-24-14-27(36)31(38)28(37)15-24/h10-16,19-21,32H,2-9,17-18H2,1H3
InChIKeyCPUFAPAGGRNZMZ-UHFFFAOYSA-N
MW625.63 g/mol
LogP9.42
Rot. Bonds10

About 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-[4-(5-pentyl-1,3-dioxan-2-yl)cyclohexyl]pyridine

2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-[4-(5-pentyl-1,3-dioxan-2-yl)cyclohexyl]pyridine (PubChem CID 58383435) has the molecular formula C33H34F7NO3 and a molecular weight of 625.63 g/mol. Its IUPAC name is 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-[4-(5-pentyl-1,3-dioxan-2-yl)cyclohexyl]pyridine.

Molecular Properties

Compound Name2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-[4-(5-pentyl-1,3-dioxan-2-yl)cyclohexyl]pyridine
PubChem CID58383435
Molecular FormulaC33H34F7NO3
Molecular Weight625.63 g/mol
Exact Mass625.24
IUPAC Name2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-[4-(5-pentyl-1,3-dioxan-2-yl)cyclohexyl]pyridine
SMILESCCCCCC1COC(C2CCC(c3ccc(-c4cc(F)c(C(F)(F)Oc5cc(F)c(F)c(F)c5)c(F)c4)nc3)CC2)OC1
InChIInChI=1S/C33H34F7NO3/c1-2-3-4-5-19-17-42-32(43-18-19)21-8-6-20(7-9-21)22-10-11-29(41-16-22)23-12-25(34)30(26(35)13-23)33(39,40)44-24-14-27(36)31(38)28(37)15-24/h10-16,19-21,32H,2-9,17-18H2,1H3
InChIKeyCPUFAPAGGRNZMZ-UHFFFAOYSA-N
XLogP9.42
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.63
LogP ≤ 59.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-[4-(5-pentyl-1,3-dioxan-2-yl)cyclohexyl]pyridine?
The IUPAC name of 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-[4-(5-pentyl-1,3-dioxan-2-yl)cyclohexyl]pyridine (CID 58383435) is 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-[4-(5-pentyl-1,3-dioxan-2-yl)cyclohexyl]pyridine.
What is the SMILES notation for 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-[4-(5-pentyl-1,3-dioxan-2-yl)cyclohexyl]pyridine?
The canonical SMILES for 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-[4-(5-pentyl-1,3-dioxan-2-yl)cyclohexyl]pyridine is CCCCCC1COC(C2CCC(c3ccc(-c4cc(F)c(C(F)(F)Oc5cc(F)c(F)c(F)c5)c(F)c4)nc3)CC2)OC1.
What is the InChIKey of 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-[4-(5-pentyl-1,3-dioxan-2-yl)cyclohexyl]pyridine?
The InChIKey is CPUFAPAGGRNZMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F7NO3/c1-2-3-4-5-19-17-42-32(43-18-19)21-8-6-20(7-9-21)22-10-11-29(41-16-22)23-12-25(34)30(26(35)13-23)33(39,40)44-24-14-27(36)31(38)28(37)15-24/h10-16,19-21,32H,2-9,17-18H2,1H3.
What are the key properties of 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-[4-(5-pentyl-1,3-dioxan-2-yl)cyclohexyl]pyridine?
2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-[4-(5-pentyl-1,3-dioxan-2-yl)cyclohexyl]pyridine has a molecular weight of 625.63 g/mol, XLogP of 9.42, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-[4-(5-pentyl-1,3-dioxan-2-yl)cyclohexyl]pyridine is sourced from PubChem (CID 58383435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).