(4-tert-butylphenyl)-[4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid

C26H36F3N5O3 — CID 122652175

IUPAC(4-tert-butylphenyl)-[4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid
SMILESCc1nc(C2CCCN(C3CCN(C(=O)c4ccc(C(C)(C)C)cc4)CC3)C2)n[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H35N5O.C2HF3O2/c1-17-25-22(27-26-17)19-6-5-13-29(16-19)21-11-14-28(15-12-21)23(30)18-7-9-20(10-8-18)24(2,3)4;3-2(4,5)1(6)7/h7-10,19,21H,5-6,11-16H2,1-4H3,(H,25,26,27);(H,6,7)
InChIKeyMDUDHAHVYPHDBY-UHFFFAOYSA-N
MW523.60 g/mol
LogP4.53
Rot. Bonds3

About (4-tert-butylphenyl)-[4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid

(4-tert-butylphenyl)-[4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 122652175) has the molecular formula C26H36F3N5O3 and a molecular weight of 523.60 g/mol. Its IUPAC name is (4-tert-butylphenyl)-[4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(4-tert-butylphenyl)-[4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid
PubChem CID122652175
Molecular FormulaC26H36F3N5O3
Molecular Weight523.60 g/mol
Exact Mass523.28
IUPAC Name(4-tert-butylphenyl)-[4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid
SMILESCc1nc(C2CCCN(C3CCN(C(=O)c4ccc(C(C)(C)C)cc4)CC3)C2)n[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H35N5O.C2HF3O2/c1-17-25-22(27-26-17)19-6-5-13-29(16-19)21-11-14-28(15-12-21)23(30)18-7-9-20(10-8-18)24(2,3)4;3-2(4,5)1(6)7/h7-10,19,21H,5-6,11-16H2,1-4H3,(H,25,26,27);(H,6,7)
InChIKeyMDUDHAHVYPHDBY-UHFFFAOYSA-N
XLogP4.53
TPSA102.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.60
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

(3-hydroxy-4-methylphenyl)-[3-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methanone
CID 128740804
2-methyl-6-[4-[(3R)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]phenyl]pyridazin-3-one
CID 125446950
N-[2-(3-chlorophenyl)propan-2-yl]-4-[4-(3-methylpiperidin-1-yl)piperidine-1-carbonyl]benzamide;2,2,2-trifluoroacetic acid
CID 122652154
(2-hydroxyphenyl)-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 71917923
(5-bromothiophen-3-yl)-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 127476732
3,4-dihydro-1H-isochromen-6-yl-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 166244317
[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(1-phenylcyclopropyl)methanone
CID 53192155
6-methyl-3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1-[2-(trifluoromethyl)phenyl]pyridazin-4-one
CID 154837070
2-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]sulfonyl-5-(trifluoromethyl)pyridine
CID 167987064
(4-fluoro-2-hydroxyphenyl)-[3-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methanone
CID 128721430
[2-(dimethylamino)phenyl]-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 86284052
N-[(2-chloro-3-pyridinyl)methyl]-4-[4-[(3R)-3-methylpiperidin-1-yl]piperidine-1-carbonyl]benzamide;2,2,2-trifluoroacetic acid
CID 122652194

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)-[4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of (4-tert-butylphenyl)-[4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid (CID 122652175) is (4-tert-butylphenyl)-[4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (4-tert-butylphenyl)-[4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for (4-tert-butylphenyl)-[4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid is Cc1nc(C2CCCN(C3CCN(C(=O)c4ccc(C(C)(C)C)cc4)CC3)C2)n[nH]1.O=C(O)C(F)(F)F.
What is the InChIKey of (4-tert-butylphenyl)-[4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid?
The InChIKey is MDUDHAHVYPHDBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N5O.C2HF3O2/c1-17-25-22(27-26-17)19-6-5-13-29(16-19)21-11-14-28(15-12-21)23(30)18-7-9-20(10-8-18)24(2,3)4;3-2(4,5)1(6)7/h7-10,19,21H,5-6,11-16H2,1-4H3,(H,25,26,27);(H,6,7).
What are the key properties of (4-tert-butylphenyl)-[4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid?
(4-tert-butylphenyl)-[4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 523.60 g/mol, XLogP of 4.53, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)-[4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 122652175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).