N',N'-dimethyl-N-[5-phenyl-4-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrimidin-2-yl]propane-1,3-diamine;2,2,2-trifluoroacetic acid

C36H40F3N9O2 — CID 11542101

IUPACN',N'-dimethyl-N-[5-phenyl-4-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrimidin-2-yl]propane-1,3-diamine;2,2,2-trifluoroacetic acid
SMILESCN(C)CCCNc1ncc(-c2ccccc2)c(-c2ccc(CN3CCC(c4nc(-c5ccccn5)n[nH]4)CC3)cc2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C34H39N9.C2HF3O2/c1-42(2)20-8-19-36-34-37-23-29(26-9-4-3-5-10-26)31(38-34)27-14-12-25(13-15-27)24-43-21-16-28(17-22-43)32-39-33(41-40-32)30-11-6-7-18-35-30;3-2(4,5)1(6)7/h3-7,9-15,18,23,28H,8,16-17,19-22,24H2,1-2H3,(H,36,37,38)(H,39,40,41);(H,6,7)
InChIKeyVGHFFEFOLOIUOH-UHFFFAOYSA-N
MW687.77 g/mol
LogP6.37
Rot. Bonds11

About N',N'-dimethyl-N-[5-phenyl-4-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrimidin-2-yl]propane-1,3-diamine;2,2,2-trifluoroacetic acid

N',N'-dimethyl-N-[5-phenyl-4-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrimidin-2-yl]propane-1,3-diamine;2,2,2-trifluoroacetic acid (PubChem CID 11542101) has the molecular formula C36H40F3N9O2 and a molecular weight of 687.77 g/mol. Its IUPAC name is N',N'-dimethyl-N-[5-phenyl-4-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrimidin-2-yl]propane-1,3-diamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN',N'-dimethyl-N-[5-phenyl-4-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrimidin-2-yl]propane-1,3-diamine;2,2,2-trifluoroacetic acid
PubChem CID11542101
Molecular FormulaC36H40F3N9O2
Molecular Weight687.77 g/mol
Exact Mass687.33
IUPAC NameN',N'-dimethyl-N-[5-phenyl-4-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrimidin-2-yl]propane-1,3-diamine;2,2,2-trifluoroacetic acid
SMILESCN(C)CCCNc1ncc(-c2ccccc2)c(-c2ccc(CN3CCC(c4nc(-c5ccccn5)n[nH]4)CC3)cc2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C34H39N9.C2HF3O2/c1-42(2)20-8-19-36-34-37-23-29(26-9-4-3-5-10-26)31(38-34)27-14-12-25(13-15-27)24-43-21-16-28(17-22-43)32-39-33(41-40-32)30-11-6-7-18-35-30;3-2(4,5)1(6)7/h3-7,9-15,18,23,28H,8,16-17,19-22,24H2,1-2H3,(H,36,37,38)(H,39,40,41);(H,6,7)
InChIKeyVGHFFEFOLOIUOH-UHFFFAOYSA-N
XLogP6.37
TPSA136.05 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.77
LogP ≤ 56.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N',N'-dimethyl-N-[5-phenyl-4-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrimidin-2-yl]propane-1,3-diamine;2,2,2-trifluoroacetic acid with MolForge

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

Launch Full Analysis

Related Compounds

N-methyl-5-phenyl-N-pyridin-2-yl-4-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 11643308
5-phenyl-N-pyridin-2-yl-4-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrimidin-2-amine
CID 11513128
2-hydroxy-1-[4-[6-phenyl-7-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrido[2,3-d]pyrimidin-2-yl]piperazin-1-yl]ethanone;2,2,2-trifluoroacetic acid
CID 11621938
5-phenyl-2-(pyridin-2-ylmethyl)-4-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrimidine
CID 123855538
2-methyl-6-phenyl-7-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrido[2,3-d]pyrimidine
CID 168810806
2-(dimethylamino)-1-[4-[6-phenyl-7-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrido[2,3-d]pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 11636404
6-phenyl-5-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 25189614
ethane;2-methoxy-6-phenyl-7-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrido[2,3-d]pyrimidine
CID 143208182
6-phenyl-5-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-2-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazole
CID 67027927
[3-phenyl-2-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-5H-pyrido[2,3-d]azepin-6-yl]hydrazine
CID 143370985
3-phenyl-2-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]imidazo[1,2-a]pyridine
CID 25175139
3-phenyl-2-[4-[[3-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]phenyl]-6H-1,6-naphthyridin-5-one
CID 11663661

Frequently Asked Questions

What is the IUPAC name of N',N'-dimethyl-N-[5-phenyl-4-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrimidin-2-yl]propane-1,3-diamine;2,2,2-trifluoroacetic acid?
The IUPAC name of N',N'-dimethyl-N-[5-phenyl-4-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrimidin-2-yl]propane-1,3-diamine;2,2,2-trifluoroacetic acid (CID 11542101) is N',N'-dimethyl-N-[5-phenyl-4-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrimidin-2-yl]propane-1,3-diamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N',N'-dimethyl-N-[5-phenyl-4-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrimidin-2-yl]propane-1,3-diamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N',N'-dimethyl-N-[5-phenyl-4-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrimidin-2-yl]propane-1,3-diamine;2,2,2-trifluoroacetic acid is CN(C)CCCNc1ncc(-c2ccccc2)c(-c2ccc(CN3CCC(c4nc(-c5ccccn5)n[nH]4)CC3)cc2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of N',N'-dimethyl-N-[5-phenyl-4-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrimidin-2-yl]propane-1,3-diamine;2,2,2-trifluoroacetic acid?
The InChIKey is VGHFFEFOLOIUOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N9.C2HF3O2/c1-42(2)20-8-19-36-34-37-23-29(26-9-4-3-5-10-26)31(38-34)27-14-12-25(13-15-27)24-43-21-16-28(17-22-43)32-39-33(41-40-32)30-11-6-7-18-35-30;3-2(4,5)1(6)7/h3-7,9-15,18,23,28H,8,16-17,19-22,24H2,1-2H3,(H,36,37,38)(H,39,40,41);(H,6,7).
What are the key properties of N',N'-dimethyl-N-[5-phenyl-4-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrimidin-2-yl]propane-1,3-diamine;2,2,2-trifluoroacetic acid?
N',N'-dimethyl-N-[5-phenyl-4-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrimidin-2-yl]propane-1,3-diamine;2,2,2-trifluoroacetic acid has a molecular weight of 687.77 g/mol, XLogP of 6.37, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-dimethyl-N-[5-phenyl-4-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrimidin-2-yl]propane-1,3-diamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 11542101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).