(2-chloro-5,6-difluoro-3-methylphenyl)-[4-(4-fluoro-5-morpholin-4-yl-2-nitrophenyl)piperazin-1-yl]methanone

C22H22ClF3N4O4 — CID 2881713

IUPAC(2-chloro-5,6-difluoro-3-methylphenyl)-[4-(4-fluoro-5-morpholin-4-yl-2-nitrophenyl)piperazin-1-yl]methanone
SMILESCc1cc(F)c(F)c(C(=O)N2CCN(c3cc(N4CCOCC4)c(F)cc3[N+](=O)[O-])CC2)c1Cl
InChIInChI=1S/C22H22ClF3N4O4/c1-13-10-15(25)21(26)19(20(13)23)22(31)29-4-2-27(3-5-29)17-12-16(28-6-8-34-9-7-28)14(24)11-18(17)30(32)33/h10-12H,2-9H2,1H3
InChIKeyQOYLRHAJOMMWGI-UHFFFAOYSA-N
MW498.89 g/mol
LogP3.77
Rot. Bonds4

About (2-chloro-5,6-difluoro-3-methylphenyl)-[4-(4-fluoro-5-morpholin-4-yl-2-nitrophenyl)piperazin-1-yl]methanone

(2-chloro-5,6-difluoro-3-methylphenyl)-[4-(4-fluoro-5-morpholin-4-yl-2-nitrophenyl)piperazin-1-yl]methanone (PubChem CID 2881713) has the molecular formula C22H22ClF3N4O4 and a molecular weight of 498.89 g/mol. Its IUPAC name is (2-chloro-5,6-difluoro-3-methylphenyl)-[4-(4-fluoro-5-morpholin-4-yl-2-nitrophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-chloro-5,6-difluoro-3-methylphenyl)-[4-(4-fluoro-5-morpholin-4-yl-2-nitrophenyl)piperazin-1-yl]methanone
PubChem CID2881713
Molecular FormulaC22H22ClF3N4O4
Molecular Weight498.89 g/mol
Exact Mass498.13
IUPAC Name(2-chloro-5,6-difluoro-3-methylphenyl)-[4-(4-fluoro-5-morpholin-4-yl-2-nitrophenyl)piperazin-1-yl]methanone
SMILESCc1cc(F)c(F)c(C(=O)N2CCN(c3cc(N4CCOCC4)c(F)cc3[N+](=O)[O-])CC2)c1Cl
InChIInChI=1S/C22H22ClF3N4O4/c1-13-10-15(25)21(26)19(20(13)23)22(31)29-4-2-27(3-5-29)17-12-16(28-6-8-34-9-7-28)14(24)11-18(17)30(32)33/h10-12H,2-9H2,1H3
InChIKeyQOYLRHAJOMMWGI-UHFFFAOYSA-N
XLogP3.77
TPSA79.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.89
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

(2,3-difluorophenyl)-[4-(4-fluoro-5-morpholin-4-yl-2-nitrophenyl)piperazin-1-yl]methanone
CID 2877297
4-(4-fluoro-2-nitro-5-piperidin-1-ylphenyl)morpholine
CID 2872322
4-(5-bromo-2-fluoro-4-nitrophenyl)morpholine
CID 2871883
2-fluoro-5-morpholin-4-yl-4-nitrobenzoic acid
CID 104699515
(3-chloro-4-methylphenyl)-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]methanone
CID 2969436
[4-(2-fluoro-5-methyl-4-nitrophenyl)piperazin-1-yl]-phenylmethanone
CID 2868038
methyl 2-fluoro-5-morpholin-4-yl-4-nitrobenzoate
CID 104699514
[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-(2,3,5,6-tetrafluoro-4-methoxyphenyl)methanone
CID 17110314
[4-(4-fluorophenyl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone
CID 9081821
[4-(2-fluoro-5-methyl-4-nitrophenyl)piperazin-1-yl]-(3-fluorophenyl)methanone
CID 545025
[4-[5-(4-ethylpiperazin-1-yl)-4-fluoro-2-nitrophenyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 2948583
1-[4-[4-fluoro-5-(4-methylpiperazin-4-ium-1-yl)-2-nitrophenyl]piperazin-1-yl]propan-1-one
CID 7325020

Frequently Asked Questions

What is the IUPAC name of (2-chloro-5,6-difluoro-3-methylphenyl)-[4-(4-fluoro-5-morpholin-4-yl-2-nitrophenyl)piperazin-1-yl]methanone?
The IUPAC name of (2-chloro-5,6-difluoro-3-methylphenyl)-[4-(4-fluoro-5-morpholin-4-yl-2-nitrophenyl)piperazin-1-yl]methanone (CID 2881713) is (2-chloro-5,6-difluoro-3-methylphenyl)-[4-(4-fluoro-5-morpholin-4-yl-2-nitrophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for (2-chloro-5,6-difluoro-3-methylphenyl)-[4-(4-fluoro-5-morpholin-4-yl-2-nitrophenyl)piperazin-1-yl]methanone?
The canonical SMILES for (2-chloro-5,6-difluoro-3-methylphenyl)-[4-(4-fluoro-5-morpholin-4-yl-2-nitrophenyl)piperazin-1-yl]methanone is Cc1cc(F)c(F)c(C(=O)N2CCN(c3cc(N4CCOCC4)c(F)cc3[N+](=O)[O-])CC2)c1Cl.
What is the InChIKey of (2-chloro-5,6-difluoro-3-methylphenyl)-[4-(4-fluoro-5-morpholin-4-yl-2-nitrophenyl)piperazin-1-yl]methanone?
The InChIKey is QOYLRHAJOMMWGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF3N4O4/c1-13-10-15(25)21(26)19(20(13)23)22(31)29-4-2-27(3-5-29)17-12-16(28-6-8-34-9-7-28)14(24)11-18(17)30(32)33/h10-12H,2-9H2,1H3.
What are the key properties of (2-chloro-5,6-difluoro-3-methylphenyl)-[4-(4-fluoro-5-morpholin-4-yl-2-nitrophenyl)piperazin-1-yl]methanone?
(2-chloro-5,6-difluoro-3-methylphenyl)-[4-(4-fluoro-5-morpholin-4-yl-2-nitrophenyl)piperazin-1-yl]methanone has a molecular weight of 498.89 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-5,6-difluoro-3-methylphenyl)-[4-(4-fluoro-5-morpholin-4-yl-2-nitrophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 2881713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).