[4-(cyclopropylamino)-3-nitrophenyl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone

C20H21FN4O3 — CID 26590612

IUPAC[4-(cyclopropylamino)-3-nitrophenyl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
SMILESO=C(c1ccc(NC2CC2)c([N+](=O)[O-])c1)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C20H21FN4O3/c21-16-3-1-2-4-18(16)23-9-11-24(12-10-23)20(26)14-5-8-17(22-15-6-7-15)19(13-14)25(27)28/h1-5,8,13,15,22H,6-7,9-12H2
InChIKeyXUNIKGGQTATBGS-UHFFFAOYSA-N
MW384.41 g/mol
LogP3.27
Rot. Bonds5

About [4-(cyclopropylamino)-3-nitrophenyl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone

[4-(cyclopropylamino)-3-nitrophenyl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone (PubChem CID 26590612) has the molecular formula C20H21FN4O3 and a molecular weight of 384.41 g/mol. Its IUPAC name is [4-(cyclopropylamino)-3-nitrophenyl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-(cyclopropylamino)-3-nitrophenyl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
PubChem CID26590612
Molecular FormulaC20H21FN4O3
Molecular Weight384.41 g/mol
Exact Mass384.16
IUPAC Name[4-(cyclopropylamino)-3-nitrophenyl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
SMILESO=C(c1ccc(NC2CC2)c([N+](=O)[O-])c1)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C20H21FN4O3/c21-16-3-1-2-4-18(16)23-9-11-24(12-10-23)20(26)14-5-8-17(22-15-6-7-15)19(13-14)25(27)28/h1-5,8,13,15,22H,6-7,9-12H2
InChIKeyXUNIKGGQTATBGS-UHFFFAOYSA-N
XLogP3.27
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.41
LogP ≤ 53.27
H-Bond Donors ≤ 51
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

[4-(4-chlorophenyl)piperazin-1-yl]-[4-(cyclopropylamino)-3-nitrophenyl]methanone
CID 52724340
[4-(cyclopropylamino)-3-nitrophenyl]-(4-methylpiperazin-1-yl)methanone
CID 9314973
(4-aminopiperidin-1-yl)-[4-(cyclopropylamino)-3-nitrophenyl]methanone;hydrochloride
CID 119374093
[4-(cyclopropylamino)-3-nitrophenyl]-[4-[(R)-hydroxy(phenyl)methyl]piperidin-1-yl]methanone
CID 31057857
1-[4-(cyclopropylamino)-3-nitrobenzoyl]pyrrolidine-3-carboxylic acid
CID 119354190
(3,5-dinitrophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 2496852
(3-aminopiperidin-1-yl)-[4-(cyclopropylamino)-3-nitrophenyl]methanone
CID 119378626
[4-(cyclopropylamino)-3-nitrophenyl]-[(4R)-1,4-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]methanone
CID 99811132
[4-(cyclopropylamino)-3-nitrophenyl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119645510
[2-(cyclopentylamino)-4-pyridinyl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 109166108
[4-(4-fluoro-2-nitroanilino)piperidin-1-yl]-(furan-3-yl)methanone
CID 31660157
[4-(4-methyl-2-nitroanilino)piperidin-1-yl]-(4-methylphenyl)methanone
CID 133389526

Frequently Asked Questions

What is the IUPAC name of [4-(cyclopropylamino)-3-nitrophenyl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone?
The IUPAC name of [4-(cyclopropylamino)-3-nitrophenyl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone (CID 26590612) is [4-(cyclopropylamino)-3-nitrophenyl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [4-(cyclopropylamino)-3-nitrophenyl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone?
The canonical SMILES for [4-(cyclopropylamino)-3-nitrophenyl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone is O=C(c1ccc(NC2CC2)c([N+](=O)[O-])c1)N1CCN(c2ccccc2F)CC1.
What is the InChIKey of [4-(cyclopropylamino)-3-nitrophenyl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone?
The InChIKey is XUNIKGGQTATBGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O3/c21-16-3-1-2-4-18(16)23-9-11-24(12-10-23)20(26)14-5-8-17(22-15-6-7-15)19(13-14)25(27)28/h1-5,8,13,15,22H,6-7,9-12H2.
What are the key properties of [4-(cyclopropylamino)-3-nitrophenyl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone?
[4-(cyclopropylamino)-3-nitrophenyl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone has a molecular weight of 384.41 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(cyclopropylamino)-3-nitrophenyl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 26590612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).