N-[(4-fluorophenyl)methyl]-1-(5-nitro-1H-indazole-3-carbonyl)piperidine-4-carboxamide

C21H20FN5O4 — CID 78902097

IUPACN-[(4-fluorophenyl)methyl]-1-(5-nitro-1H-indazole-3-carbonyl)piperidine-4-carboxamide
SMILESO=C(NCc1ccc(F)cc1)C1CCN(C(=O)c2n[nH]c3ccc([N+](=O)[O-])cc23)CC1
InChIInChI=1S/C21H20FN5O4/c22-15-3-1-13(2-4-15)12-23-20(28)14-7-9-26(10-8-14)21(29)19-17-11-16(27(30)31)5-6-18(17)24-25-19/h1-6,11,14H,7-10,12H2,(H,23,28)(H,24,25)
InChIKeyBSAUHVOEXASQAA-UHFFFAOYSA-N
MW425.42 g/mol
LogP2.78
Rot. Bonds5

About N-[(4-fluorophenyl)methyl]-1-(5-nitro-1H-indazole-3-carbonyl)piperidine-4-carboxamide

N-[(4-fluorophenyl)methyl]-1-(5-nitro-1H-indazole-3-carbonyl)piperidine-4-carboxamide (PubChem CID 78902097) has the molecular formula C21H20FN5O4 and a molecular weight of 425.42 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-1-(5-nitro-1H-indazole-3-carbonyl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-1-(5-nitro-1H-indazole-3-carbonyl)piperidine-4-carboxamide
PubChem CID78902097
Molecular FormulaC21H20FN5O4
Molecular Weight425.42 g/mol
Exact Mass425.15
IUPAC NameN-[(4-fluorophenyl)methyl]-1-(5-nitro-1H-indazole-3-carbonyl)piperidine-4-carboxamide
SMILESO=C(NCc1ccc(F)cc1)C1CCN(C(=O)c2n[nH]c3ccc([N+](=O)[O-])cc23)CC1
InChIInChI=1S/C21H20FN5O4/c22-15-3-1-13(2-4-15)12-23-20(28)14-7-9-26(10-8-14)21(29)19-17-11-16(27(30)31)5-6-18(17)24-25-19/h1-6,11,14H,7-10,12H2,(H,23,28)(H,24,25)
InChIKeyBSAUHVOEXASQAA-UHFFFAOYSA-N
XLogP2.78
TPSA121.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.42
LogP ≤ 52.78
H-Bond Donors ≤ 52
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

[3-(methylaminomethyl)pyrrolidin-1-yl]-(5-nitro-1H-indazol-3-yl)methanone
CID 119539126
N-(2-aminoethyl)-1-(5-nitro-1H-indazole-3-carbonyl)piperidine-3-carboxamide;hydrochloride
CID 119479853
N-[(4-fluoro-3-methylphenyl)methyl]-5-nitro-1H-indazole-3-carboxamide
CID 35413572
N-[(4-chlorophenyl)methyl]-1-(4-nitrobenzoyl)piperidine-4-carboxamide
CID 1301555
N-[(4-fluorophenyl)methyl]-1-[5-(2-methylpropyl)-1H-pyrazole-3-carbonyl]piperidine-4-carboxamide
CID 87046269
1-(5-chloro-2-methoxybenzoyl)-N-[(4-nitrophenyl)methyl]piperidine-4-carboxamide
CID 55899749
N-[(4-nitrophenyl)methyl]cyclopropanecarboxamide
CID 61062523
1-(4-fluorobenzoyl)-N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]piperidine-4-carboxamide
CID 131891851
N-[(4-fluorophenyl)methyl]-1-(2-methylbenzoyl)piperidine-4-carboxamide
CID 7935481
N-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-5-nitro-1H-indazole-3-carboxamide
CID 86946002
4-(5-nitro-1H-indazole-3-carbonyl)morpholine-2-carboxylic acid
CID 119239312
[(2R,3R)-2-methyl-3-phenylpyrrolidin-1-yl]-(5-nitro-1H-indazol-3-yl)methanone
CID 96534646

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-1-(5-nitro-1H-indazole-3-carbonyl)piperidine-4-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-1-(5-nitro-1H-indazole-3-carbonyl)piperidine-4-carboxamide (CID 78902097) is N-[(4-fluorophenyl)methyl]-1-(5-nitro-1H-indazole-3-carbonyl)piperidine-4-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-1-(5-nitro-1H-indazole-3-carbonyl)piperidine-4-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-1-(5-nitro-1H-indazole-3-carbonyl)piperidine-4-carboxamide is O=C(NCc1ccc(F)cc1)C1CCN(C(=O)c2n[nH]c3ccc([N+](=O)[O-])cc23)CC1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-1-(5-nitro-1H-indazole-3-carbonyl)piperidine-4-carboxamide?
The InChIKey is BSAUHVOEXASQAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O4/c22-15-3-1-13(2-4-15)12-23-20(28)14-7-9-26(10-8-14)21(29)19-17-11-16(27(30)31)5-6-18(17)24-25-19/h1-6,11,14H,7-10,12H2,(H,23,28)(H,24,25).
What are the key properties of N-[(4-fluorophenyl)methyl]-1-(5-nitro-1H-indazole-3-carbonyl)piperidine-4-carboxamide?
N-[(4-fluorophenyl)methyl]-1-(5-nitro-1H-indazole-3-carbonyl)piperidine-4-carboxamide has a molecular weight of 425.42 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-1-(5-nitro-1H-indazole-3-carbonyl)piperidine-4-carboxamide is sourced from PubChem (CID 78902097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).