1-[4-[4-fluoro-5-(4-methylpiperidin-1-yl)-2-nitrophenyl]piperazin-1-yl]propan-1-one

C19H27FN4O3 — CID 2877494

IUPAC1-[4-[4-fluoro-5-(4-methylpiperidin-1-yl)-2-nitrophenyl]piperazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(c2cc(N3CCC(C)CC3)c(F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C19H27FN4O3/c1-3-19(25)23-10-8-22(9-11-23)17-13-16(15(20)12-18(17)24(26)27)21-6-4-14(2)5-7-21/h12-14H,3-11H2,1-2H3
InChIKeyAMJZWDOOGCYVHS-UHFFFAOYSA-N
MW378.45 g/mol
LogP3.03
Rot. Bonds4

About 1-[4-[4-fluoro-5-(4-methylpiperidin-1-yl)-2-nitrophenyl]piperazin-1-yl]propan-1-one

1-[4-[4-fluoro-5-(4-methylpiperidin-1-yl)-2-nitrophenyl]piperazin-1-yl]propan-1-one (PubChem CID 2877494) has the molecular formula C19H27FN4O3 and a molecular weight of 378.45 g/mol. Its IUPAC name is 1-[4-[4-fluoro-5-(4-methylpiperidin-1-yl)-2-nitrophenyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-[4-fluoro-5-(4-methylpiperidin-1-yl)-2-nitrophenyl]piperazin-1-yl]propan-1-one
PubChem CID2877494
Molecular FormulaC19H27FN4O3
Molecular Weight378.45 g/mol
Exact Mass378.21
IUPAC Name1-[4-[4-fluoro-5-(4-methylpiperidin-1-yl)-2-nitrophenyl]piperazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(c2cc(N3CCC(C)CC3)c(F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C19H27FN4O3/c1-3-19(25)23-10-8-22(9-11-23)17-13-16(15(20)12-18(17)24(26)27)21-6-4-14(2)5-7-21/h12-14H,3-11H2,1-2H3
InChIKeyAMJZWDOOGCYVHS-UHFFFAOYSA-N
XLogP3.03
TPSA69.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-Acetyl-4-[4-fluoro-2-nitro-5-(1-pyrrolidinyl)phenyl]piperazine
CID 2881411
(4-Fluorophenyl)-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]methanone
CID 2887815
4-[2-Fluoro-5-(4-methyl-1-piperidinyl)-4-nitrophenyl]morpholine
CID 2914400
Cambridge id 5931444
CID 2877190
Cambridge id 5931857
CID 2877232
1-Methyl-4-(4-nitro-3-(piperidin-1-yl)phenyl)piperazine
CID 2885704
Ethyl 4-[4-fluoro-5-(4-methylpiperidin-1-yl)-2-nitrophenyl]piperazine-1-carboxylate
CID 2877180
1-{4-[4-Fluoro-2-nitro-5-(piperidin-1-yl)phenyl]piperazin-1-yl}propan-1-one
CID 2877295
1-Benzoyl-4-[4-fluoro-2-nitro-5-(1-piperidinyl)phenyl]piperazine
CID 2877723
1-(4-[4-Fluoro-5-(4-methylpiperidin-1-yl)-2-nitrophenyl]piperazin-1-yl)ethan-1-one
CID 3396000
1-[4-Fluoro-5-(4-methyl-1-piperazinyl)-2-nitrophenyl]-4-propionylpiperazine
CID 2899456
4-[4-Fluoro-5-(4-methylpiperidin-1-yl)-2-nitrophenyl]morpholine
CID 2913960

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-fluoro-5-(4-methylpiperidin-1-yl)-2-nitrophenyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 1-[4-[4-fluoro-5-(4-methylpiperidin-1-yl)-2-nitrophenyl]piperazin-1-yl]propan-1-one (CID 2877494) is 1-[4-[4-fluoro-5-(4-methylpiperidin-1-yl)-2-nitrophenyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-[4-fluoro-5-(4-methylpiperidin-1-yl)-2-nitrophenyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 1-[4-[4-fluoro-5-(4-methylpiperidin-1-yl)-2-nitrophenyl]piperazin-1-yl]propan-1-one is CCC(=O)N1CCN(c2cc(N3CCC(C)CC3)c(F)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-[4-[4-fluoro-5-(4-methylpiperidin-1-yl)-2-nitrophenyl]piperazin-1-yl]propan-1-one?
The InChIKey is AMJZWDOOGCYVHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27FN4O3/c1-3-19(25)23-10-8-22(9-11-23)17-13-16(15(20)12-18(17)24(26)27)21-6-4-14(2)5-7-21/h12-14H,3-11H2,1-2H3.
What are the key properties of 1-[4-[4-fluoro-5-(4-methylpiperidin-1-yl)-2-nitrophenyl]piperazin-1-yl]propan-1-one?
1-[4-[4-fluoro-5-(4-methylpiperidin-1-yl)-2-nitrophenyl]piperazin-1-yl]propan-1-one has a molecular weight of 378.45 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-fluoro-5-(4-methylpiperidin-1-yl)-2-nitrophenyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 2877494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).