(1-methylpyrrolidin-2-yl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone

C17H21F3N4O3 — CID 133279907

IUPAC(1-methylpyrrolidin-2-yl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
SMILESCN1CCCC1C(=O)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C17H21F3N4O3/c1-21-6-2-3-14(21)16(25)23-9-7-22(8-10-23)13-5-4-12(17(18,19)20)11-15(13)24(26)27/h4-5,11,14H,2-3,6-10H2,1H3
InChIKeyAWVUQXRVKGQWFP-UHFFFAOYSA-N
MW386.37 g/mol
LogP2.36
Rot. Bonds3

About (1-methylpyrrolidin-2-yl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone

(1-methylpyrrolidin-2-yl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (PubChem CID 133279907) has the molecular formula C17H21F3N4O3 and a molecular weight of 386.37 g/mol. Its IUPAC name is (1-methylpyrrolidin-2-yl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(1-methylpyrrolidin-2-yl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
PubChem CID133279907
Molecular FormulaC17H21F3N4O3
Molecular Weight386.37 g/mol
Exact Mass386.16
IUPAC Name(1-methylpyrrolidin-2-yl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
SMILESCN1CCCC1C(=O)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C17H21F3N4O3/c1-21-6-2-3-14(21)16(25)23-9-7-22(8-10-23)13-5-4-12(17(18,19)20)11-15(13)24(26)27/h4-5,11,14H,2-3,6-10H2,1H3
InChIKeyAWVUQXRVKGQWFP-UHFFFAOYSA-N
XLogP2.36
TPSA69.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.37
LogP ≤ 52.36
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

2-cyclopentyl-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 78772548
2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 120549160
1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine
CID 160638927
1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine
CID 2775753
4-methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine
CID 26597740
1-[2-nitro-4-(trifluoromethyl)phenyl]azonane
CID 58180864
2-tert-butylsulfanyl-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 112793759
(2R)-1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate
CID 7200490
2-[methyl-[1-[2-nitro-4-(trifluoromethyl)phenyl]azepan-4-yl]amino]acetic acid
CID 122062406
[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 11915596
[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-pyrazin-2-ylmethanone
CID 17432572
N-[1-(2-methylpropyl)piperidin-4-yl]-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 55793813

Frequently Asked Questions

What is the IUPAC name of (1-methylpyrrolidin-2-yl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The IUPAC name of (1-methylpyrrolidin-2-yl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (CID 133279907) is (1-methylpyrrolidin-2-yl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.
What is the SMILES notation for (1-methylpyrrolidin-2-yl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The canonical SMILES for (1-methylpyrrolidin-2-yl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is CN1CCCC1C(=O)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1.
What is the InChIKey of (1-methylpyrrolidin-2-yl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The InChIKey is AWVUQXRVKGQWFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N4O3/c1-21-6-2-3-14(21)16(25)23-9-7-22(8-10-23)13-5-4-12(17(18,19)20)11-15(13)24(26)27/h4-5,11,14H,2-3,6-10H2,1H3.
What are the key properties of (1-methylpyrrolidin-2-yl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
(1-methylpyrrolidin-2-yl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone has a molecular weight of 386.37 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpyrrolidin-2-yl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is sourced from PubChem (CID 133279907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).