2-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-7-ethyl-5-(5-methyloxan-2-yl)-1,3-thiazepine

C28H22F7NO2S — CID 146335474

IUPAC2-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-7-ethyl-5-(5-methyloxan-2-yl)-1,3-thiazepine
SMILESCCC1=CC(C2CCC(C)CO2)=CN=C(C#Cc2cc(F)c(C(F)(F)Oc3cc(F)c(F)c(F)c3)c(F)c2)S1
InChIInChI=1S/C28H22F7NO2S/c1-3-19-10-17(24-6-4-15(2)14-37-24)13-36-25(39-19)7-5-16-8-20(29)26(21(30)9-16)28(34,35)38-18-11-22(31)27(33)23(32)12-18/h8-13,15,24H,3-4,6,14H2,1-2H3
InChIKeyBVGGHCOLHLVHOG-UHFFFAOYSA-N
MW569.54 g/mol
LogP8.00
Rot. Bonds5

About 2-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-7-ethyl-5-(5-methyloxan-2-yl)-1,3-thiazepine

2-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-7-ethyl-5-(5-methyloxan-2-yl)-1,3-thiazepine (PubChem CID 146335474) has the molecular formula C28H22F7NO2S and a molecular weight of 569.54 g/mol. Its IUPAC name is 2-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-7-ethyl-5-(5-methyloxan-2-yl)-1,3-thiazepine.

Molecular Properties

Compound Name2-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-7-ethyl-5-(5-methyloxan-2-yl)-1,3-thiazepine
PubChem CID146335474
Molecular FormulaC28H22F7NO2S
Molecular Weight569.54 g/mol
Exact Mass569.13
IUPAC Name2-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-7-ethyl-5-(5-methyloxan-2-yl)-1,3-thiazepine
SMILESCCC1=CC(C2CCC(C)CO2)=CN=C(C#Cc2cc(F)c(C(F)(F)Oc3cc(F)c(F)c(F)c3)c(F)c2)S1
InChIInChI=1S/C28H22F7NO2S/c1-3-19-10-17(24-6-4-15(2)14-37-24)13-36-25(39-19)7-5-16-8-20(29)26(21(30)9-16)28(34,35)38-18-11-22(31)27(33)23(32)12-18/h8-13,15,24H,3-4,6,14H2,1-2H3
InChIKeyBVGGHCOLHLVHOG-UHFFFAOYSA-N
XLogP8.00
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.54
LogP ≤ 58.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[4-[[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-3,5-difluorophenyl]-5-methyloxane
CID 59289094
5-butyl-2-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]pyridine
CID 129036375
[5-[difluoro-[2-fluoro-4-[4-(5-methyloxan-2-yl)phenyl]-6-phosphanylphenyl]methoxy]-2,3-difluorophenyl]phosphane
CID 134375000
2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorophenyl]ethyl]phenyl]-5-methyloxane
CID 129159532
2-[4-[4-[[3,5-difluoro-4-(2-fluoroethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]-5-methyloxane
CID 144978966
5-[2-(4-butylphenyl)ethynyl]-2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluorobenzene
CID 129037017
2-[6-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-pyridinyl]-6-(5-methyloxan-2-yl)-1,3-benzothiazole
CID 146335055
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-(4-ethyl-2,3-difluorocyclohex-2-en-1-yl)-1,3-difluorobenzene
CID 144687295
2-[4-[(5,7-difluoro-6-propylnaphthalen-2-yl)oxy-difluoromethyl]-3,5-difluorophenyl]-5-methyloxane
CID 121367406
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-[2-[4-(4-ethoxyphenyl)-2,6-difluorophenyl]ethynyl]-1,3-difluorobenzene
CID 129036769
1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-methylbenzene;2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]-5-methyloxane
CID 144686981
[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl] 4-methylcyclohexane-1-carboxylate
CID 23534752

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-7-ethyl-5-(5-methyloxan-2-yl)-1,3-thiazepine?
The IUPAC name of 2-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-7-ethyl-5-(5-methyloxan-2-yl)-1,3-thiazepine (CID 146335474) is 2-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-7-ethyl-5-(5-methyloxan-2-yl)-1,3-thiazepine.
What is the SMILES notation for 2-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-7-ethyl-5-(5-methyloxan-2-yl)-1,3-thiazepine?
The canonical SMILES for 2-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-7-ethyl-5-(5-methyloxan-2-yl)-1,3-thiazepine is CCC1=CC(C2CCC(C)CO2)=CN=C(C#Cc2cc(F)c(C(F)(F)Oc3cc(F)c(F)c(F)c3)c(F)c2)S1.
What is the InChIKey of 2-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-7-ethyl-5-(5-methyloxan-2-yl)-1,3-thiazepine?
The InChIKey is BVGGHCOLHLVHOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F7NO2S/c1-3-19-10-17(24-6-4-15(2)14-37-24)13-36-25(39-19)7-5-16-8-20(29)26(21(30)9-16)28(34,35)38-18-11-22(31)27(33)23(32)12-18/h8-13,15,24H,3-4,6,14H2,1-2H3.
What are the key properties of 2-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-7-ethyl-5-(5-methyloxan-2-yl)-1,3-thiazepine?
2-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-7-ethyl-5-(5-methyloxan-2-yl)-1,3-thiazepine has a molecular weight of 569.54 g/mol, XLogP of 8.00, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-7-ethyl-5-(5-methyloxan-2-yl)-1,3-thiazepine is sourced from PubChem (CID 146335474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).