[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]-(2,3,5,6-tetrafluoro-4-methoxyphenyl)methanone

C18H11F9N2O2 — CID 17110302

IUPAC[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]-(2,3,5,6-tetrafluoro-4-methoxyphenyl)methanone
SMILESCOc1c(F)c(F)c(C(=O)N2CCN(c3c(F)c(F)c(F)c(F)c3F)CC2)c(F)c1F
InChIInChI=1S/C18H11F9N2O2/c1-31-17-14(26)7(19)6(8(20)15(17)27)18(30)29-4-2-28(3-5-29)16-12(24)10(22)9(21)11(23)13(16)25/h2-5H2,1H3
InChIKeyZXCPOQSTEVATFL-UHFFFAOYSA-N
MW458.28 g/mol
LogP3.91
Rot. Bonds3

About [4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]-(2,3,5,6-tetrafluoro-4-methoxyphenyl)methanone

[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]-(2,3,5,6-tetrafluoro-4-methoxyphenyl)methanone (PubChem CID 17110302) has the molecular formula C18H11F9N2O2 and a molecular weight of 458.28 g/mol. Its IUPAC name is [4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]-(2,3,5,6-tetrafluoro-4-methoxyphenyl)methanone.

Molecular Properties

Compound Name[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]-(2,3,5,6-tetrafluoro-4-methoxyphenyl)methanone
PubChem CID17110302
Molecular FormulaC18H11F9N2O2
Molecular Weight458.28 g/mol
Exact Mass458.07
IUPAC Name[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]-(2,3,5,6-tetrafluoro-4-methoxyphenyl)methanone
SMILESCOc1c(F)c(F)c(C(=O)N2CCN(c3c(F)c(F)c(F)c(F)c3F)CC2)c(F)c1F
InChIInChI=1S/C18H11F9N2O2/c1-31-17-14(26)7(19)6(8(20)15(17)27)18(30)29-4-2-28(3-5-29)16-12(24)10(22)9(21)11(23)13(16)25/h2-5H2,1H3
InChIKeyZXCPOQSTEVATFL-UHFFFAOYSA-N
XLogP3.91
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.28
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-(2,3,5,6-tetrafluoro-4-methoxyphenyl)methanone
CID 17110314
[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 17335532
(2,3,4,5,6-pentafluorophenyl)-pyrrolidin-1-ylmethanone
CID 2169089
3,5-dichloro-2-methoxy-N-[4-(2,3,4,5,6-pentafluorophenyl)piperazine-1-carbothioyl]benzamide
CID 17112069
(2-iodophenyl)-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]methanone
CID 17116509
(2,6-dimethoxyphenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 668885
2,3,5,6-tetrafluoro-4-pyrrolidin-1-ylbenzamide
CID 168515661
(2,6-difluorophenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 896999
3,5-dichloro-2-methoxy-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]benzamide
CID 3726013
[4-(3,6-dichloro-2-methoxybenzoyl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 108567728
2,3,5,6-tetrafluoro-4-methoxy-N-[2-(4-propanoylpiperazin-1-yl)phenyl]benzamide
CID 5138444
N-[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide
CID 17118200

Frequently Asked Questions

What is the IUPAC name of [4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]-(2,3,5,6-tetrafluoro-4-methoxyphenyl)methanone?
The IUPAC name of [4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]-(2,3,5,6-tetrafluoro-4-methoxyphenyl)methanone (CID 17110302) is [4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]-(2,3,5,6-tetrafluoro-4-methoxyphenyl)methanone.
What is the SMILES notation for [4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]-(2,3,5,6-tetrafluoro-4-methoxyphenyl)methanone?
The canonical SMILES for [4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]-(2,3,5,6-tetrafluoro-4-methoxyphenyl)methanone is COc1c(F)c(F)c(C(=O)N2CCN(c3c(F)c(F)c(F)c(F)c3F)CC2)c(F)c1F.
What is the InChIKey of [4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]-(2,3,5,6-tetrafluoro-4-methoxyphenyl)methanone?
The InChIKey is ZXCPOQSTEVATFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F9N2O2/c1-31-17-14(26)7(19)6(8(20)15(17)27)18(30)29-4-2-28(3-5-29)16-12(24)10(22)9(21)11(23)13(16)25/h2-5H2,1H3.
What are the key properties of [4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]-(2,3,5,6-tetrafluoro-4-methoxyphenyl)methanone?
[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]-(2,3,5,6-tetrafluoro-4-methoxyphenyl)methanone has a molecular weight of 458.28 g/mol, XLogP of 3.91, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]-(2,3,5,6-tetrafluoro-4-methoxyphenyl)methanone is sourced from PubChem (CID 17110302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).