6-[[2-(dimethylamino)-2-oxoethyl]amino]-5-nitro-N-[4-(trifluoromethyl)cyclohexyl]-2-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carboxamide

C23H30F6N6O4 — CID 148614444

IUPAC6-[[2-(dimethylamino)-2-oxoethyl]amino]-5-nitro-N-[4-(trifluoromethyl)cyclohexyl]-2-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carboxamide
SMILESCN(C)C(=O)CNc1nc(N2CCC(C(F)(F)F)CC2)c(C(=O)NC2CCC(C(F)(F)F)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C23H30F6N6O4/c1-33(2)18(36)12-30-19-17(35(38)39)11-16(20(32-19)34-9-7-14(8-10-34)23(27,28)29)21(37)31-15-5-3-13(4-6-15)22(24,25)26/h11,13-15H,3-10,12H2,1-2H3,(H,30,32)(H,31,37)
InChIKeyNFAAQKHDEMVGFW-UHFFFAOYSA-N
MW568.52 g/mol
LogP4.12
Rot. Bonds7

About 6-[[2-(dimethylamino)-2-oxoethyl]amino]-5-nitro-N-[4-(trifluoromethyl)cyclohexyl]-2-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carboxamide

6-[[2-(dimethylamino)-2-oxoethyl]amino]-5-nitro-N-[4-(trifluoromethyl)cyclohexyl]-2-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carboxamide (PubChem CID 148614444) has the molecular formula C23H30F6N6O4 and a molecular weight of 568.52 g/mol. Its IUPAC name is 6-[[2-(dimethylamino)-2-oxoethyl]amino]-5-nitro-N-[4-(trifluoromethyl)cyclohexyl]-2-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[[2-(dimethylamino)-2-oxoethyl]amino]-5-nitro-N-[4-(trifluoromethyl)cyclohexyl]-2-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carboxamide
PubChem CID148614444
Molecular FormulaC23H30F6N6O4
Molecular Weight568.52 g/mol
Exact Mass568.22
IUPAC Name6-[[2-(dimethylamino)-2-oxoethyl]amino]-5-nitro-N-[4-(trifluoromethyl)cyclohexyl]-2-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carboxamide
SMILESCN(C)C(=O)CNc1nc(N2CCC(C(F)(F)F)CC2)c(C(=O)NC2CCC(C(F)(F)F)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C23H30F6N6O4/c1-33(2)18(36)12-30-19-17(35(38)39)11-16(20(32-19)34-9-7-14(8-10-34)23(27,28)29)21(37)31-15-5-3-13(4-6-15)22(24,25)26/h11,13-15H,3-10,12H2,1-2H3,(H,30,32)(H,31,37)
InChIKeyNFAAQKHDEMVGFW-UHFFFAOYSA-N
XLogP4.12
TPSA120.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.52
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

6-[methyl-[4-(trifluoromethyl)cyclohexyl]amino]-5-nitro-2-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carboxylic acid
CID 123533202
5-amino-2-(4-fluoropiperidin-1-yl)-6-(methylamino)-N-[4-(trifluoromethyl)cyclohexyl]pyridine-3-carboxamide
CID 67957969
2-(4-fluoropiperidin-1-yl)-6-(methylamino)-5-nitropyridine-3-carboxylic acid
CID 67957701
2-[(2-amino-2-oxoethyl)-methylamino]-4-(methylamino)-5-nitro-N-[4-(trifluoromethyl)cyclohexyl]benzamide
CID 67957525
4-(methylamino)-5-nitro-N-[4-(trifluoromethyl)cyclohexyl]-2-[3-(trifluoromethyl)-1H-pyrrol-2-yl]benzamide
CID 174708391
N-methyl-5-nitro-6-[4-(trifluoromethyl)piperidin-1-yl]pyridin-2-amine
CID 80829989
2-[(3R)-3-fluoropyrrolidin-1-yl]-6-(methylamino)-5-nitropyridine-3-carboxylic acid
CID 71099589
N-cyclopropyl-4-fluoro-2-methyl-5-nitrobenzamide
CID 156846136
2-(2,6-dichloro-3-methylanilino)-5-(4-fluoropiperidin-1-yl)-N-[4-(trifluoromethyl)cyclohexyl]-1H-imidazo[4,5-b]pyridine-6-carboxamide
CID 88538418
N,N-dimethyl-2-[(3-nitro-2-pyridinyl)amino]acetamide
CID 9339733
N-cyclopropyl-2-pyrrolidin-1-ylquinoline-3-carboxamide
CID 166189320
2-[(2-amino-5-nitropyrimidin-4-yl)amino]-N-cyclopropylacetamide
CID 114044387

Frequently Asked Questions

What is the IUPAC name of 6-[[2-(dimethylamino)-2-oxoethyl]amino]-5-nitro-N-[4-(trifluoromethyl)cyclohexyl]-2-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carboxamide?
The IUPAC name of 6-[[2-(dimethylamino)-2-oxoethyl]amino]-5-nitro-N-[4-(trifluoromethyl)cyclohexyl]-2-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carboxamide (CID 148614444) is 6-[[2-(dimethylamino)-2-oxoethyl]amino]-5-nitro-N-[4-(trifluoromethyl)cyclohexyl]-2-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for 6-[[2-(dimethylamino)-2-oxoethyl]amino]-5-nitro-N-[4-(trifluoromethyl)cyclohexyl]-2-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carboxamide?
The canonical SMILES for 6-[[2-(dimethylamino)-2-oxoethyl]amino]-5-nitro-N-[4-(trifluoromethyl)cyclohexyl]-2-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carboxamide is CN(C)C(=O)CNc1nc(N2CCC(C(F)(F)F)CC2)c(C(=O)NC2CCC(C(F)(F)F)CC2)cc1[N+](=O)[O-].
What is the InChIKey of 6-[[2-(dimethylamino)-2-oxoethyl]amino]-5-nitro-N-[4-(trifluoromethyl)cyclohexyl]-2-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carboxamide?
The InChIKey is NFAAQKHDEMVGFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F6N6O4/c1-33(2)18(36)12-30-19-17(35(38)39)11-16(20(32-19)34-9-7-14(8-10-34)23(27,28)29)21(37)31-15-5-3-13(4-6-15)22(24,25)26/h11,13-15H,3-10,12H2,1-2H3,(H,30,32)(H,31,37).
What are the key properties of 6-[[2-(dimethylamino)-2-oxoethyl]amino]-5-nitro-N-[4-(trifluoromethyl)cyclohexyl]-2-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carboxamide?
6-[[2-(dimethylamino)-2-oxoethyl]amino]-5-nitro-N-[4-(trifluoromethyl)cyclohexyl]-2-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carboxamide has a molecular weight of 568.52 g/mol, XLogP of 4.12, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(dimethylamino)-2-oxoethyl]amino]-5-nitro-N-[4-(trifluoromethyl)cyclohexyl]-2-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 148614444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).