3,5-dimethyl-N-[3-(1-methylpyrazol-4-yl)-1-(5-methylpyrimidin-2-yl)piperidin-4-yl]benzamide;2,2,2-trifluoroacetic acid

C25H29F3N6O3 — CID 155868811

IUPAC3,5-dimethyl-N-[3-(1-methylpyrazol-4-yl)-1-(5-methylpyrimidin-2-yl)piperidin-4-yl]benzamide;2,2,2-trifluoroacetic acid
SMILESCc1cnc(N2CCC(NC(=O)c3cc(C)cc(C)c3)C(c3cnn(C)c3)C2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H28N6O.C2HF3O2/c1-15-7-16(2)9-18(8-15)22(30)27-21-5-6-29(23-24-10-17(3)11-25-23)14-20(21)19-12-26-28(4)13-19;3-2(4,5)1(6)7/h7-13,20-21H,5-6,14H2,1-4H3,(H,27,30);(H,6,7)
InChIKeyVCWZIHICTDWHST-UHFFFAOYSA-N
MW518.54 g/mol
LogP3.56
Rot. Bonds4

About 3,5-dimethyl-N-[3-(1-methylpyrazol-4-yl)-1-(5-methylpyrimidin-2-yl)piperidin-4-yl]benzamide;2,2,2-trifluoroacetic acid

3,5-dimethyl-N-[3-(1-methylpyrazol-4-yl)-1-(5-methylpyrimidin-2-yl)piperidin-4-yl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 155868811) has the molecular formula C25H29F3N6O3 and a molecular weight of 518.54 g/mol. Its IUPAC name is 3,5-dimethyl-N-[3-(1-methylpyrazol-4-yl)-1-(5-methylpyrimidin-2-yl)piperidin-4-yl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3,5-dimethyl-N-[3-(1-methylpyrazol-4-yl)-1-(5-methylpyrimidin-2-yl)piperidin-4-yl]benzamide;2,2,2-trifluoroacetic acid
PubChem CID155868811
Molecular FormulaC25H29F3N6O3
Molecular Weight518.54 g/mol
Exact Mass518.23
IUPAC Name3,5-dimethyl-N-[3-(1-methylpyrazol-4-yl)-1-(5-methylpyrimidin-2-yl)piperidin-4-yl]benzamide;2,2,2-trifluoroacetic acid
SMILESCc1cnc(N2CCC(NC(=O)c3cc(C)cc(C)c3)C(c3cnn(C)c3)C2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H28N6O.C2HF3O2/c1-15-7-16(2)9-18(8-15)22(30)27-21-5-6-29(23-24-10-17(3)11-25-23)14-20(21)19-12-26-28(4)13-19;3-2(4,5)1(6)7/h7-13,20-21H,5-6,14H2,1-4H3,(H,27,30);(H,6,7)
InChIKeyVCWZIHICTDWHST-UHFFFAOYSA-N
XLogP3.56
TPSA113.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.54
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2,2,2-trifluoro-N-[4-(4-fluorophenyl)-1-(5-methylpyrimidin-2-yl)piperidin-3-yl]acetamide
CID 133440290
N,1-dimethyl-N-[[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]methyl]pyrazole-4-carboxamide
CID 172881038
(3aR,6aS)-5-(1-methylpyrazol-4-yl)-2-pyrimidin-2-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
CID 155841069
2-(1-methylpyrazol-4-yl)-4-(5-methylpyrimidin-2-yl)morpholine
CID 133404065
N-[(3S,3aS,7aS)-1-propan-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid
CID 155840740
(2S,3aR,7aS)-1-methyl-5-(5-methylpyrimidin-2-yl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;2,2,2-trifluoroacetic acid
CID 171693683
2-methyl-2-[1-(5-methylpyrimidin-2-yl)piperidin-3-yl]propanoic acid
CID 83197656
2-(1-methylpyrazol-4-yl)cyclobutane-1-carboxylic acid
CID 81009464
tert-butyl N-[(3R)-1-(5-methylpyrimidin-2-yl)pyrrolidin-3-yl]carbamate
CID 164950783
7-cyclopropylsulfonyl-2-(5-methylpyrimidin-2-yl)-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid
CID 118744789
4-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-(4-fluoro-3-methylphenyl)piperidine-1-carboxylic acid
CID 87626821
[(3R,4S)-1-benzyl-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]carbamic acid
CID 146401949

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-N-[3-(1-methylpyrazol-4-yl)-1-(5-methylpyrimidin-2-yl)piperidin-4-yl]benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3,5-dimethyl-N-[3-(1-methylpyrazol-4-yl)-1-(5-methylpyrimidin-2-yl)piperidin-4-yl]benzamide;2,2,2-trifluoroacetic acid (CID 155868811) is 3,5-dimethyl-N-[3-(1-methylpyrazol-4-yl)-1-(5-methylpyrimidin-2-yl)piperidin-4-yl]benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3,5-dimethyl-N-[3-(1-methylpyrazol-4-yl)-1-(5-methylpyrimidin-2-yl)piperidin-4-yl]benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3,5-dimethyl-N-[3-(1-methylpyrazol-4-yl)-1-(5-methylpyrimidin-2-yl)piperidin-4-yl]benzamide;2,2,2-trifluoroacetic acid is Cc1cnc(N2CCC(NC(=O)c3cc(C)cc(C)c3)C(c3cnn(C)c3)C2)nc1.O=C(O)C(F)(F)F.
What is the InChIKey of 3,5-dimethyl-N-[3-(1-methylpyrazol-4-yl)-1-(5-methylpyrimidin-2-yl)piperidin-4-yl]benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is VCWZIHICTDWHST-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O.C2HF3O2/c1-15-7-16(2)9-18(8-15)22(30)27-21-5-6-29(23-24-10-17(3)11-25-23)14-20(21)19-12-26-28(4)13-19;3-2(4,5)1(6)7/h7-13,20-21H,5-6,14H2,1-4H3,(H,27,30);(H,6,7).
What are the key properties of 3,5-dimethyl-N-[3-(1-methylpyrazol-4-yl)-1-(5-methylpyrimidin-2-yl)piperidin-4-yl]benzamide;2,2,2-trifluoroacetic acid?
3,5-dimethyl-N-[3-(1-methylpyrazol-4-yl)-1-(5-methylpyrimidin-2-yl)piperidin-4-yl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 518.54 g/mol, XLogP of 3.56, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-N-[3-(1-methylpyrazol-4-yl)-1-(5-methylpyrimidin-2-yl)piperidin-4-yl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155868811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).