5-amino-4-(methylamino)-2-[4-(trifluoromethyl)piperidin-1-yl]-N-(3,3,3-trifluoropropyl)benzamide

C17H22F6N4O — CID 86666490

IUPAC5-amino-4-(methylamino)-2-[4-(trifluoromethyl)piperidin-1-yl]-N-(3,3,3-trifluoropropyl)benzamide
SMILESCNc1cc(N2CCC(C(F)(F)F)CC2)c(C(=O)NCCC(F)(F)F)cc1N
InChIInChI=1S/C17H22F6N4O/c1-25-13-9-14(27-6-2-10(3-7-27)17(21,22)23)11(8-12(13)24)15(28)26-5-4-16(18,19)20/h8-10,25H,2-7,24H2,1H3,(H,26,28)
InChIKeyLSXOJUZXTIBGEH-UHFFFAOYSA-N
MW412.38 g/mol
LogP3.77
Rot. Bonds5

About 5-amino-4-(methylamino)-2-[4-(trifluoromethyl)piperidin-1-yl]-N-(3,3,3-trifluoropropyl)benzamide

5-amino-4-(methylamino)-2-[4-(trifluoromethyl)piperidin-1-yl]-N-(3,3,3-trifluoropropyl)benzamide (PubChem CID 86666490) has the molecular formula C17H22F6N4O and a molecular weight of 412.38 g/mol. Its IUPAC name is 5-amino-4-(methylamino)-2-[4-(trifluoromethyl)piperidin-1-yl]-N-(3,3,3-trifluoropropyl)benzamide.

Molecular Properties

Compound Name5-amino-4-(methylamino)-2-[4-(trifluoromethyl)piperidin-1-yl]-N-(3,3,3-trifluoropropyl)benzamide
PubChem CID86666490
Molecular FormulaC17H22F6N4O
Molecular Weight412.38 g/mol
Exact Mass412.17
IUPAC Name5-amino-4-(methylamino)-2-[4-(trifluoromethyl)piperidin-1-yl]-N-(3,3,3-trifluoropropyl)benzamide
SMILESCNc1cc(N2CCC(C(F)(F)F)CC2)c(C(=O)NCCC(F)(F)F)cc1N
InChIInChI=1S/C17H22F6N4O/c1-25-13-9-14(27-6-2-10(3-7-27)17(21,22)23)11(8-12(13)24)15(28)26-5-4-16(18,19)20/h8-10,25H,2-7,24H2,1H3,(H,26,28)
InChIKeyLSXOJUZXTIBGEH-UHFFFAOYSA-N
XLogP3.77
TPSA70.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.38
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-amino-2-(6-azaspiro[2.5]octan-6-yl)-4-(methylamino)-N-(3,3,3-trifluoropropyl)benzamide
CID 67978811
5-amino-2-(4-fluoropiperidin-1-yl)-4-(methylamino)-N-(2,2,2-trifluoroethyl)benzamide
CID 67978849
5-amino-2-(4-cyclopropylpiperazin-1-yl)-4-(methylamino)-N-[4-(trifluoromethyl)cyclohexyl]benzamide
CID 67978832
5-amino-N-(cyclohexylmethyl)-4-(methylamino)-2-piperidin-1-ylbenzamide
CID 123494767
5-amino-4-(2,2-difluoroethylamino)-2-(4-hydroxy-4-methylpiperidin-1-yl)-N-[4-(trifluoromethyl)cyclohexyl]benzamide
CID 88539240
4-chloro-1-N-(2-methoxyethyl)-5-[4-(trifluoromethyl)piperidin-1-yl]benzene-1,2-diamine
CID 125498305
5-amino-4-(methylamino)-2-[methyl(prop-2-ynyl)amino]-N-[4-(trifluoromethyl)cyclohexyl]benzamide
CID 86666477
2-[2,6-dichloro-3-[[(2-fluoro-4-hydroxybenzoyl)amino]methyl]anilino]-1-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]-N-(3,3,3-trifluoropropyl)benzimidazole-5-carboxamide
CID 88539157
2-[2,6-dichloro-3-[[(2-fluoro-2-methylpropanoyl)amino]methyl]anilino]-1-(1-hydroxy-2-methylpropan-2-yl)-6-[4-(trifluoromethyl)piperidin-1-yl]-N-(3,3,3-trifluoropropyl)benzimidazole-5-carboxamide
CID 88539236
2-[2,6-dichloro-3-[[(3-fluoro-2-methylpent-2-enoyl)amino]methyl]anilino]-1-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]-N-(3,3,3-trifluoropropyl)benzimidazole-5-carboxamide
CID 123659666
2-amino-N-methyl-4-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]benzamide
CID 167299959
5-amino-2-(4-fluoropiperidin-1-yl)-6-(methylamino)-N-[4-(trifluoromethyl)cyclohexyl]pyridine-3-carboxamide
CID 67957969

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-(methylamino)-2-[4-(trifluoromethyl)piperidin-1-yl]-N-(3,3,3-trifluoropropyl)benzamide?
The IUPAC name of 5-amino-4-(methylamino)-2-[4-(trifluoromethyl)piperidin-1-yl]-N-(3,3,3-trifluoropropyl)benzamide (CID 86666490) is 5-amino-4-(methylamino)-2-[4-(trifluoromethyl)piperidin-1-yl]-N-(3,3,3-trifluoropropyl)benzamide.
What is the SMILES notation for 5-amino-4-(methylamino)-2-[4-(trifluoromethyl)piperidin-1-yl]-N-(3,3,3-trifluoropropyl)benzamide?
The canonical SMILES for 5-amino-4-(methylamino)-2-[4-(trifluoromethyl)piperidin-1-yl]-N-(3,3,3-trifluoropropyl)benzamide is CNc1cc(N2CCC(C(F)(F)F)CC2)c(C(=O)NCCC(F)(F)F)cc1N.
What is the InChIKey of 5-amino-4-(methylamino)-2-[4-(trifluoromethyl)piperidin-1-yl]-N-(3,3,3-trifluoropropyl)benzamide?
The InChIKey is LSXOJUZXTIBGEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F6N4O/c1-25-13-9-14(27-6-2-10(3-7-27)17(21,22)23)11(8-12(13)24)15(28)26-5-4-16(18,19)20/h8-10,25H,2-7,24H2,1H3,(H,26,28).
What are the key properties of 5-amino-4-(methylamino)-2-[4-(trifluoromethyl)piperidin-1-yl]-N-(3,3,3-trifluoropropyl)benzamide?
5-amino-4-(methylamino)-2-[4-(trifluoromethyl)piperidin-1-yl]-N-(3,3,3-trifluoropropyl)benzamide has a molecular weight of 412.38 g/mol, XLogP of 3.77, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-(methylamino)-2-[4-(trifluoromethyl)piperidin-1-yl]-N-(3,3,3-trifluoropropyl)benzamide is sourced from PubChem (CID 86666490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).