2-chloro-5-(4-propylcyclohexen-1-yl)pyridine;[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]boronic acid;2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-(4-propylcyclohexen-1-yl)pyridine

C54H46BClF14N2O4 — CID 160978467

IUPAC2-chloro-5-(4-propylcyclohexen-1-yl)pyridine;[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]boronic acid;2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-(4-propylcyclohexen-1-yl)pyridine
SMILESCCCC1CC=C(c2ccc(-c3cc(F)c(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)nc2)CC1.CCCC1CC=C(c2ccc(Cl)nc2)CC1.OB(O)c1cc(F)c(C(F)(F)Oc2cc(F)c(F)c(F)c2)c(F)c1
InChIInChI=1S/C27H22F7NO.C14H18ClN.C13H6BF7O3/c1-2-3-15-4-6-16(7-5-15)17-8-9-24(35-14-17)18-10-20(28)25(21(29)11-18)27(33,34)36-19-12-22(30)26(32)23(31)13-19;1-2-3-11-4-6-12(7-5-11)13-8-9-14(15)16-10-13;15-7-1-5(14(22)23)2-8(16)11(7)13(20,21)24-6-3-9(17)12(19)10(18)4-6/h6,8-15H,2-5,7H2,1H3;6,8-11H,2-5,7H2,1H3;1-4,22-23H
InChIKeySZEQBBLESPMZEX-UHFFFAOYSA-N
MW1099.21 g/mol
LogP15.46
Rot. Bonds14

About 2-chloro-5-(4-propylcyclohexen-1-yl)pyridine;[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]boronic acid;2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-(4-propylcyclohexen-1-yl)pyridine

2-chloro-5-(4-propylcyclohexen-1-yl)pyridine;[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]boronic acid;2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-(4-propylcyclohexen-1-yl)pyridine (PubChem CID 160978467) has the molecular formula C54H46BClF14N2O4 and a molecular weight of 1099.21 g/mol. Its IUPAC name is 2-chloro-5-(4-propylcyclohexen-1-yl)pyridine;[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]boronic acid;2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-(4-propylcyclohexen-1-yl)pyridine.

Molecular Properties

Compound Name2-chloro-5-(4-propylcyclohexen-1-yl)pyridine;[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]boronic acid;2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-(4-propylcyclohexen-1-yl)pyridine
PubChem CID160978467
Molecular FormulaC54H46BClF14N2O4
Molecular Weight1099.21 g/mol
Exact Mass1098.30
IUPAC Name2-chloro-5-(4-propylcyclohexen-1-yl)pyridine;[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]boronic acid;2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-(4-propylcyclohexen-1-yl)pyridine
SMILESCCCC1CC=C(c2ccc(-c3cc(F)c(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)nc2)CC1.CCCC1CC=C(c2ccc(Cl)nc2)CC1.OB(O)c1cc(F)c(C(F)(F)Oc2cc(F)c(F)c(F)c2)c(F)c1
InChIInChI=1S/C27H22F7NO.C14H18ClN.C13H6BF7O3/c1-2-3-15-4-6-16(7-5-15)17-8-9-24(35-14-17)18-10-20(28)25(21(29)11-18)27(33,34)36-19-12-22(30)26(32)23(31)13-19;1-2-3-11-4-6-12(7-5-11)13-8-9-14(15)16-10-13;15-7-1-5(14(22)23)2-8(16)11(7)13(20,21)24-6-3-9(17)12(19)10(18)4-6/h6,8-15H,2-5,7H2,1H3;6,8-11H,2-5,7H2,1H3;1-4,22-23H
InChIKeySZEQBBLESPMZEX-UHFFFAOYSA-N
XLogP15.46
TPSA84.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001099.21
LogP ≤ 515.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 2-chloro-5-(4-propylcyclohexen-1-yl)pyridine;[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]boronic acid;2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-(4-propylcyclohexen-1-yl)pyridine with MolForge

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Related Compounds

2-chloro-3-fluoro-5-(4-propylcyclohexen-1-yl)pyridine;2-chloro-3-fluoro-5-(3,3,4,4-tetramethylborolan-1-yl)pyridine;2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluoro-5-(4-propylcyclohexen-1-yl)pyridine;(4-propylcyclohexen-1-yl) trifluoromethanesulfonate
CID 162180928
1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-2,3-difluoro-4-(4-propylcyclohexen-1-yl)benzene
CID 118601350
5-(3-chloro-4-ethoxy-2-fluorophenyl)-2-(4-propylcyclohexen-1-yl)pyridine
CID 59257202
2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-methylpyridine
CID 58090397
5-[2-chloro-3-fluoro-4-(oxiran-2-yl)phenyl]-2-(4-propylcyclohexen-1-yl)pyridine
CID 89077030
2-[difluoro-(3,4,5-trimethylphenoxy)methyl]-5-[2,6-dimethyl-4-(4-propylcyclohexen-1-yl)phenyl]-1,3-dimethylbenzene
CID 59489020
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-(4-ethylphenyl)-1,3-difluorobenzene;1-ethenyl-4-(4-propylcyclohexyl)cyclohexane
CID 159436323
5-[4-[(4-chloro-3,5-difluorophenoxy)-difluoromethyl]-3,5-difluorophenyl]-2-propyl-2,3-dihydro-1H-indene
CID 123148079
2-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]-5-[4-(ethoxymethyl)cyclohexen-1-yl]-1,3-difluorobenzene
CID 134222763
2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]cyclohex-3-en-1-yl]-1,3-dioxane
CID 134386204
2-[4-[(E)-4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]but-1-enyl]-3,5-difluorophenyl]-5-(4-pentylcyclohexyl)pyridine
CID 58383697
2-chloro-1-ethoxy-3-fluoro-4-[4-(4-propylcyclohexen-1-yl)phenyl]benzene
CID 59257225

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(4-propylcyclohexen-1-yl)pyridine;[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]boronic acid;2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-(4-propylcyclohexen-1-yl)pyridine?
The IUPAC name of 2-chloro-5-(4-propylcyclohexen-1-yl)pyridine;[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]boronic acid;2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-(4-propylcyclohexen-1-yl)pyridine (CID 160978467) is 2-chloro-5-(4-propylcyclohexen-1-yl)pyridine;[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]boronic acid;2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-(4-propylcyclohexen-1-yl)pyridine.
What is the SMILES notation for 2-chloro-5-(4-propylcyclohexen-1-yl)pyridine;[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]boronic acid;2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-(4-propylcyclohexen-1-yl)pyridine?
The canonical SMILES for 2-chloro-5-(4-propylcyclohexen-1-yl)pyridine;[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]boronic acid;2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-(4-propylcyclohexen-1-yl)pyridine is CCCC1CC=C(c2ccc(-c3cc(F)c(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)nc2)CC1.CCCC1CC=C(c2ccc(Cl)nc2)CC1.OB(O)c1cc(F)c(C(F)(F)Oc2cc(F)c(F)c(F)c2)c(F)c1.
What is the InChIKey of 2-chloro-5-(4-propylcyclohexen-1-yl)pyridine;[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]boronic acid;2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-(4-propylcyclohexen-1-yl)pyridine?
The InChIKey is SZEQBBLESPMZEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F7NO.C14H18ClN.C13H6BF7O3/c1-2-3-15-4-6-16(7-5-15)17-8-9-24(35-14-17)18-10-20(28)25(21(29)11-18)27(33,34)36-19-12-22(30)26(32)23(31)13-19;1-2-3-11-4-6-12(7-5-11)13-8-9-14(15)16-10-13;15-7-1-5(14(22)23)2-8(16)11(7)13(20,21)24-6-3-9(17)12(19)10(18)4-6/h6,8-15H,2-5,7H2,1H3;6,8-11H,2-5,7H2,1H3;1-4,22-23H.
What are the key properties of 2-chloro-5-(4-propylcyclohexen-1-yl)pyridine;[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]boronic acid;2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-(4-propylcyclohexen-1-yl)pyridine?
2-chloro-5-(4-propylcyclohexen-1-yl)pyridine;[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]boronic acid;2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-(4-propylcyclohexen-1-yl)pyridine has a molecular weight of 1099.21 g/mol, XLogP of 15.46, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(4-propylcyclohexen-1-yl)pyridine;[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]boronic acid;2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-(4-propylcyclohexen-1-yl)pyridine is sourced from PubChem (CID 160978467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).