2-[[1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methylamino]-5-nitropyridine-3-carboxamide

C20H22F3N5O3 — CID 133307030

IUPAC2-[[1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methylamino]-5-nitropyridine-3-carboxamide
SMILESCN1CCCC(CNc2ncc([N+](=O)[O-])cc2C(N)=O)C1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H22F3N5O3/c1-27-8-2-3-13(17(27)12-4-6-14(7-5-12)20(21,22)23)10-25-19-16(18(24)29)9-15(11-26-19)28(30)31/h4-7,9,11,13,17H,2-3,8,10H2,1H3,(H2,24,29)(H,25,26)
InChIKeyQUFPQJRDMOEWPP-UHFFFAOYSA-N
MW437.42 g/mol
LogP3.60
Rot. Bonds6

About 2-[[1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methylamino]-5-nitropyridine-3-carboxamide

2-[[1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methylamino]-5-nitropyridine-3-carboxamide (PubChem CID 133307030) has the molecular formula C20H22F3N5O3 and a molecular weight of 437.42 g/mol. Its IUPAC name is 2-[[1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methylamino]-5-nitropyridine-3-carboxamide.

Molecular Properties

Compound Name2-[[1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methylamino]-5-nitropyridine-3-carboxamide
PubChem CID133307030
Molecular FormulaC20H22F3N5O3
Molecular Weight437.42 g/mol
Exact Mass437.17
IUPAC Name2-[[1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methylamino]-5-nitropyridine-3-carboxamide
SMILESCN1CCCC(CNc2ncc([N+](=O)[O-])cc2C(N)=O)C1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H22F3N5O3/c1-27-8-2-3-13(17(27)12-4-6-14(7-5-12)20(21,22)23)10-25-19-16(18(24)29)9-15(11-26-19)28(30)31/h4-7,9,11,13,17H,2-3,8,10H2,1H3,(H2,24,29)(H,25,26)
InChIKeyQUFPQJRDMOEWPP-UHFFFAOYSA-N
XLogP3.60
TPSA114.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.42
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

5-nitro-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methylamino]pyridine-3-carboxamide
CID 133486819
[(2S,3R)-1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methanamine
CID 98208232
5-nitro-2-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]pyridine-3-carboxamide
CID 47054080
2-(methylamino)-N-[[(2R,3S)-1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]acetamide
CID 124890649
2-[[4-methoxy-2-(trifluoromethyl)phenyl]methylamino]-5-nitropyridine-3-carboxamide
CID 133275354
5-nitro-2-[2-(propan-2-ylamino)ethylamino]pyridine-3-carboxamide
CID 55100789
2-(cyclobutylmethyl)-1-[[1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]guanidine
CID 111815130
2-[2-(4-methylpiperazin-1-yl)propylamino]-5-nitropyridine-3-carboxamide
CID 133287204
N-[[1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]-1H-indazole-3-carboxamide
CID 86968775
2-[(3-fluoro-4-methylphenyl)methylamino]-5-nitropyridine-3-carboxamide
CID 78862249
2-[[2-(4-fluorophenyl)cyclopentyl]amino]-5-nitropyridine-3-carboxamide
CID 133353695
[(2R,3R)-1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl 2-fluorobenzoate
CID 96504413

Frequently Asked Questions

What is the IUPAC name of 2-[[1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methylamino]-5-nitropyridine-3-carboxamide?
The IUPAC name of 2-[[1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methylamino]-5-nitropyridine-3-carboxamide (CID 133307030) is 2-[[1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methylamino]-5-nitropyridine-3-carboxamide.
What is the SMILES notation for 2-[[1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methylamino]-5-nitropyridine-3-carboxamide?
The canonical SMILES for 2-[[1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methylamino]-5-nitropyridine-3-carboxamide is CN1CCCC(CNc2ncc([N+](=O)[O-])cc2C(N)=O)C1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[[1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methylamino]-5-nitropyridine-3-carboxamide?
The InChIKey is QUFPQJRDMOEWPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N5O3/c1-27-8-2-3-13(17(27)12-4-6-14(7-5-12)20(21,22)23)10-25-19-16(18(24)29)9-15(11-26-19)28(30)31/h4-7,9,11,13,17H,2-3,8,10H2,1H3,(H2,24,29)(H,25,26).
What are the key properties of 2-[[1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methylamino]-5-nitropyridine-3-carboxamide?
2-[[1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methylamino]-5-nitropyridine-3-carboxamide has a molecular weight of 437.42 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methylamino]-5-nitropyridine-3-carboxamide is sourced from PubChem (CID 133307030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).