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

C18H14ClF4N3O4 — CID 17110314

IUPAC[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-(2,3,5,6-tetrafluoro-4-methoxyphenyl)methanone
SMILESCOc1c(F)c(F)c(C(=O)N2CCN(c3ccc(Cl)cc3[N+](=O)[O-])CC2)c(F)c1F
InChIInChI=1S/C18H14ClF4N3O4/c1-30-17-15(22)13(20)12(14(21)16(17)23)18(27)25-6-4-24(5-7-25)10-3-2-9(19)8-11(10)26(28)29/h2-3,8H,4-7H2,1H3
InChIKeyRYGRTDLXFUNQAC-UHFFFAOYSA-N
MW447.77 g/mol
LogP3.78
Rot. Bonds4

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

[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-(2,3,5,6-tetrafluoro-4-methoxyphenyl)methanone (PubChem CID 17110314) has the molecular formula C18H14ClF4N3O4 and a molecular weight of 447.77 g/mol. Its IUPAC name is [4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-(2,3,5,6-tetrafluoro-4-methoxyphenyl)methanone.

Molecular Properties

Compound Name[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-(2,3,5,6-tetrafluoro-4-methoxyphenyl)methanone
PubChem CID17110314
Molecular FormulaC18H14ClF4N3O4
Molecular Weight447.77 g/mol
Exact Mass447.06
IUPAC Name[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-(2,3,5,6-tetrafluoro-4-methoxyphenyl)methanone
SMILESCOc1c(F)c(F)c(C(=O)N2CCN(c3ccc(Cl)cc3[N+](=O)[O-])CC2)c(F)c1F
InChIInChI=1S/C18H14ClF4N3O4/c1-30-17-15(22)13(20)12(14(21)16(17)23)18(27)25-6-4-24(5-7-25)10-3-2-9(19)8-11(10)26(28)29/h2-3,8H,4-7H2,1H3
InChIKeyRYGRTDLXFUNQAC-UHFFFAOYSA-N
XLogP3.78
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.77
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-(2,4-difluorophenyl)methanone
CID 27808563
(2-bromo-4-fluorophenyl)-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methanone
CID 27808762
(3-bromo-4-ethoxy-5-methoxyphenyl)-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methanone
CID 27808339
1,4-bis(4-chloro-2-nitrophenyl)piperazine
CID 3930844
1-adamantyl-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methanone
CID 27808527
[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-(3-ethoxy-4-methoxyphenyl)methanone
CID 27808445
(3-chloro-5-methoxy-4-propoxyphenyl)-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methanone
CID 26660199
4-(4-chloro-2-nitrophenyl)-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 55411358
(3,5-dichloro-4-methoxyphenyl)-[4-[4-(2,5-dimethylpyrrol-1-yl)-2-nitrophenyl]piperazin-1-yl]methanone
CID 3287739
(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methanone
CID 27808374
(2-chloro-5-iodophenyl)-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methanone
CID 2896488
1,4-bis(4-chloro-2-nitrophenyl)-1,4-diazepane
CID 3094079

Frequently Asked Questions

What is the IUPAC name of [4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-(2,3,5,6-tetrafluoro-4-methoxyphenyl)methanone?
The IUPAC name of [4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-(2,3,5,6-tetrafluoro-4-methoxyphenyl)methanone (CID 17110314) is [4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-(2,3,5,6-tetrafluoro-4-methoxyphenyl)methanone.
What is the SMILES notation for [4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-(2,3,5,6-tetrafluoro-4-methoxyphenyl)methanone?
The canonical SMILES for [4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-(2,3,5,6-tetrafluoro-4-methoxyphenyl)methanone is COc1c(F)c(F)c(C(=O)N2CCN(c3ccc(Cl)cc3[N+](=O)[O-])CC2)c(F)c1F.
What is the InChIKey of [4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-(2,3,5,6-tetrafluoro-4-methoxyphenyl)methanone?
The InChIKey is RYGRTDLXFUNQAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF4N3O4/c1-30-17-15(22)13(20)12(14(21)16(17)23)18(27)25-6-4-24(5-7-25)10-3-2-9(19)8-11(10)26(28)29/h2-3,8H,4-7H2,1H3.
What are the key properties of [4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-(2,3,5,6-tetrafluoro-4-methoxyphenyl)methanone?
[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-(2,3,5,6-tetrafluoro-4-methoxyphenyl)methanone has a molecular weight of 447.77 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-(2,3,5,6-tetrafluoro-4-methoxyphenyl)methanone is sourced from PubChem (CID 17110314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).