acetonitrile;5,5-dimethyl-2-phenylpiperidine;5-[[2-(5,5-dimethyl-2-phenylpiperidin-1-yl)-2-oxoacetyl]amino]pyridine-3-carboxamide;2,2,2-trifluoroethyl 2-[(5-carbamoyl-3-pyridinyl)amino]-2-oxoacetate

C46H54F3N9O7 — CID 165088789

IUPACacetonitrile;5,5-dimethyl-2-phenylpiperidine;5-[[2-(5,5-dimethyl-2-phenylpiperidin-1-yl)-2-oxoacetyl]amino]pyridine-3-carboxamide;2,2,2-trifluoroethyl 2-[(5-carbamoyl-3-pyridinyl)amino]-2-oxoacetate
SMILESCC#N.CC1(C)CCC(c2ccccc2)N(C(=O)C(=O)Nc2cncc(C(N)=O)c2)C1.CC1(C)CCC(c2ccccc2)NC1.NC(=O)c1cncc(NC(=O)C(=O)OCC(F)(F)F)c1
InChIInChI=1S/C21H24N4O3.C13H19N.C10H8F3N3O4.C2H3N/c1-21(2)9-8-17(14-6-4-3-5-7-14)25(13-21)20(28)19(27)24-16-10-15(18(22)26)11-23-12-16;1-13(2)9-8-12(14-10-13)11-6-4-3-5-7-11;11-10(12,13)4-20-9(19)8(18)16-6-1-5(7(14)17)2-15-3-6;1-2-3/h3-7,10-12,17H,8-9,13H2,1-2H3,(H2,22,26)(H,24,27);3-7,12,14H,8-10H2,1-2H3;1-3H,4H2,(H2,14,17)(H,16,18);1H3
InChIKeyWIUARLGUVYTVLP-UHFFFAOYSA-N
MW901.99 g/mol
LogP6.40
Rot. Bonds7

About acetonitrile;5,5-dimethyl-2-phenylpiperidine;5-[[2-(5,5-dimethyl-2-phenylpiperidin-1-yl)-2-oxoacetyl]amino]pyridine-3-carboxamide;2,2,2-trifluoroethyl 2-[(5-carbamoyl-3-pyridinyl)amino]-2-oxoacetate

acetonitrile;5,5-dimethyl-2-phenylpiperidine;5-[[2-(5,5-dimethyl-2-phenylpiperidin-1-yl)-2-oxoacetyl]amino]pyridine-3-carboxamide;2,2,2-trifluoroethyl 2-[(5-carbamoyl-3-pyridinyl)amino]-2-oxoacetate (PubChem CID 165088789) has the molecular formula C46H54F3N9O7 and a molecular weight of 901.99 g/mol. Its IUPAC name is acetonitrile;5,5-dimethyl-2-phenylpiperidine;5-[[2-(5,5-dimethyl-2-phenylpiperidin-1-yl)-2-oxoacetyl]amino]pyridine-3-carboxamide;2,2,2-trifluoroethyl 2-[(5-carbamoyl-3-pyridinyl)amino]-2-oxoacetate.

Molecular Properties

Compound Nameacetonitrile;5,5-dimethyl-2-phenylpiperidine;5-[[2-(5,5-dimethyl-2-phenylpiperidin-1-yl)-2-oxoacetyl]amino]pyridine-3-carboxamide;2,2,2-trifluoroethyl 2-[(5-carbamoyl-3-pyridinyl)amino]-2-oxoacetate
PubChem CID165088789
Molecular FormulaC46H54F3N9O7
Molecular Weight901.99 g/mol
Exact Mass901.41
IUPAC Nameacetonitrile;5,5-dimethyl-2-phenylpiperidine;5-[[2-(5,5-dimethyl-2-phenylpiperidin-1-yl)-2-oxoacetyl]amino]pyridine-3-carboxamide;2,2,2-trifluoroethyl 2-[(5-carbamoyl-3-pyridinyl)amino]-2-oxoacetate
SMILESCC#N.CC1(C)CCC(c2ccccc2)N(C(=O)C(=O)Nc2cncc(C(N)=O)c2)C1.CC1(C)CCC(c2ccccc2)NC1.NC(=O)c1cncc(NC(=O)C(=O)OCC(F)(F)F)c1
InChIInChI=1S/C21H24N4O3.C13H19N.C10H8F3N3O4.C2H3N/c1-21(2)9-8-17(14-6-4-3-5-7-14)25(13-21)20(28)19(27)24-16-10-15(18(22)26)11-23-12-16;1-13(2)9-8-12(14-10-13)11-6-4-3-5-7-11;11-10(12,13)4-20-9(19)8(18)16-6-1-5(7(14)17)2-15-3-6;1-2-3/h3-7,10-12,17H,8-9,13H2,1-2H3,(H2,22,26)(H,24,27);3-7,12,14H,8-10H2,1-2H3;1-3H,4H2,(H2,14,17)(H,16,18);1H3
InChIKeyWIUARLGUVYTVLP-UHFFFAOYSA-N
XLogP6.40
TPSA252.59 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500901.99
LogP ≤ 56.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze acetonitrile;5,5-dimethyl-2-phenylpiperidine;5-[[2-(5,5-dimethyl-2-phenylpiperidin-1-yl)-2-oxoacetyl]amino]pyridine-3-carboxamide;2,2,2-trifluoroethyl 2-[(5-carbamoyl-3-pyridinyl)amino]-2-oxoacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of acetonitrile;5,5-dimethyl-2-phenylpiperidine;5-[[2-(5,5-dimethyl-2-phenylpiperidin-1-yl)-2-oxoacetyl]amino]pyridine-3-carboxamide;2,2,2-trifluoroethyl 2-[(5-carbamoyl-3-pyridinyl)amino]-2-oxoacetate?
The IUPAC name of acetonitrile;5,5-dimethyl-2-phenylpiperidine;5-[[2-(5,5-dimethyl-2-phenylpiperidin-1-yl)-2-oxoacetyl]amino]pyridine-3-carboxamide;2,2,2-trifluoroethyl 2-[(5-carbamoyl-3-pyridinyl)amino]-2-oxoacetate (CID 165088789) is acetonitrile;5,5-dimethyl-2-phenylpiperidine;5-[[2-(5,5-dimethyl-2-phenylpiperidin-1-yl)-2-oxoacetyl]amino]pyridine-3-carboxamide;2,2,2-trifluoroethyl 2-[(5-carbamoyl-3-pyridinyl)amino]-2-oxoacetate.
What is the SMILES notation for acetonitrile;5,5-dimethyl-2-phenylpiperidine;5-[[2-(5,5-dimethyl-2-phenylpiperidin-1-yl)-2-oxoacetyl]amino]pyridine-3-carboxamide;2,2,2-trifluoroethyl 2-[(5-carbamoyl-3-pyridinyl)amino]-2-oxoacetate?
The canonical SMILES for acetonitrile;5,5-dimethyl-2-phenylpiperidine;5-[[2-(5,5-dimethyl-2-phenylpiperidin-1-yl)-2-oxoacetyl]amino]pyridine-3-carboxamide;2,2,2-trifluoroethyl 2-[(5-carbamoyl-3-pyridinyl)amino]-2-oxoacetate is CC#N.CC1(C)CCC(c2ccccc2)N(C(=O)C(=O)Nc2cncc(C(N)=O)c2)C1.CC1(C)CCC(c2ccccc2)NC1.NC(=O)c1cncc(NC(=O)C(=O)OCC(F)(F)F)c1.
What is the InChIKey of acetonitrile;5,5-dimethyl-2-phenylpiperidine;5-[[2-(5,5-dimethyl-2-phenylpiperidin-1-yl)-2-oxoacetyl]amino]pyridine-3-carboxamide;2,2,2-trifluoroethyl 2-[(5-carbamoyl-3-pyridinyl)amino]-2-oxoacetate?
The InChIKey is WIUARLGUVYTVLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3.C13H19N.C10H8F3N3O4.C2H3N/c1-21(2)9-8-17(14-6-4-3-5-7-14)25(13-21)20(28)19(27)24-16-10-15(18(22)26)11-23-12-16;1-13(2)9-8-12(14-10-13)11-6-4-3-5-7-11;11-10(12,13)4-20-9(19)8(18)16-6-1-5(7(14)17)2-15-3-6;1-2-3/h3-7,10-12,17H,8-9,13H2,1-2H3,(H2,22,26)(H,24,27);3-7,12,14H,8-10H2,1-2H3;1-3H,4H2,(H2,14,17)(H,16,18);1H3.
What are the key properties of acetonitrile;5,5-dimethyl-2-phenylpiperidine;5-[[2-(5,5-dimethyl-2-phenylpiperidin-1-yl)-2-oxoacetyl]amino]pyridine-3-carboxamide;2,2,2-trifluoroethyl 2-[(5-carbamoyl-3-pyridinyl)amino]-2-oxoacetate?
acetonitrile;5,5-dimethyl-2-phenylpiperidine;5-[[2-(5,5-dimethyl-2-phenylpiperidin-1-yl)-2-oxoacetyl]amino]pyridine-3-carboxamide;2,2,2-trifluoroethyl 2-[(5-carbamoyl-3-pyridinyl)amino]-2-oxoacetate has a molecular weight of 901.99 g/mol, XLogP of 6.40, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;5,5-dimethyl-2-phenylpiperidine;5-[[2-(5,5-dimethyl-2-phenylpiperidin-1-yl)-2-oxoacetyl]amino]pyridine-3-carboxamide;2,2,2-trifluoroethyl 2-[(5-carbamoyl-3-pyridinyl)amino]-2-oxoacetate is sourced from PubChem (CID 165088789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).