methyl 2-[1-[4-(piperidine-4-carbonylamino)cyclohexanecarbonyl]piperidin-4-yl]acetate;2,2,2-trifluoroacetic acid

C23H36F3N3O6 — CID 67802785

IUPACmethyl 2-[1-[4-(piperidine-4-carbonylamino)cyclohexanecarbonyl]piperidin-4-yl]acetate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)CC1CCN(C(=O)C2CCC(NC(=O)C3CCNCC3)CC2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H35N3O4.C2HF3O2/c1-28-19(25)14-15-8-12-24(13-9-15)21(27)17-2-4-18(5-3-17)23-20(26)16-6-10-22-11-7-16;3-2(4,5)1(6)7/h15-18,22H,2-14H2,1H3,(H,23,26);(H,6,7)
InChIKeyHGNFXZVDYJHZST-UHFFFAOYSA-N
MW507.55 g/mol
LogP2.10
Rot. Bonds5

About methyl 2-[1-[4-(piperidine-4-carbonylamino)cyclohexanecarbonyl]piperidin-4-yl]acetate;2,2,2-trifluoroacetic acid

methyl 2-[1-[4-(piperidine-4-carbonylamino)cyclohexanecarbonyl]piperidin-4-yl]acetate;2,2,2-trifluoroacetic acid (PubChem CID 67802785) has the molecular formula C23H36F3N3O6 and a molecular weight of 507.55 g/mol. Its IUPAC name is methyl 2-[1-[4-(piperidine-4-carbonylamino)cyclohexanecarbonyl]piperidin-4-yl]acetate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namemethyl 2-[1-[4-(piperidine-4-carbonylamino)cyclohexanecarbonyl]piperidin-4-yl]acetate;2,2,2-trifluoroacetic acid
PubChem CID67802785
Molecular FormulaC23H36F3N3O6
Molecular Weight507.55 g/mol
Exact Mass507.26
IUPAC Namemethyl 2-[1-[4-(piperidine-4-carbonylamino)cyclohexanecarbonyl]piperidin-4-yl]acetate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)CC1CCN(C(=O)C2CCC(NC(=O)C3CCNCC3)CC2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H35N3O4.C2HF3O2/c1-28-19(25)14-15-8-12-24(13-9-15)21(27)17-2-4-18(5-3-17)23-20(26)16-6-10-22-11-7-16;3-2(4,5)1(6)7/h15-18,22H,2-14H2,1H3,(H,23,26);(H,6,7)
InChIKeyHGNFXZVDYJHZST-UHFFFAOYSA-N
XLogP2.10
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.55
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl 2-[1-[4-(piperidine-4-carbonylamino)cyclohexanecarbonyl]piperidin-4-yl]acetate;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

methyl 3-[1-[4-(piperidine-4-carbonylamino)cyclohexanecarbonyl]piperidin-4-yl]propanoate
CID 67802926
methyl 2-[1-[4-[(2-piperidin-4-ylacetyl)amino]cyclohexanecarbonyl]piperidin-4-yl]acetate;hydrochloride
CID 67803341
N-[1-(cyclopropanecarbonyl)piperidin-4-yl]piperidine-4-carboxamide
CID 43711892
2-[1-[4-(cyclopentanecarbonylamino)cyclohexanecarbonyl]piperidin-4-yl]acetic acid
CID 119178723
(3S)-N-cyclopropylpyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 171930235
ethyl 4-(piperidine-4-carbonylamino)piperidine-1-carboxylate
CID 24699538
methyl 3-[4-[(1-piperidin-4-ylpiperidine-4-carbonyl)amino]cyclohexyl]propanoate;dihydrochloride
CID 67844736
1-(cyclopropanecarbonyl)-N-(4-hydroxycyclohexyl)piperidine-4-carboxamide
CID 43389164
azepan-4-yl-[4-(2-methoxyethyl)piperidin-1-yl]methanone
CID 122569705
ethyl 4-[[1-(cyclopropanecarbonyl)piperidine-4-carbonyl]amino]piperidine-1-carboxylate
CID 51165095
N-piperidin-4-ylcyclopropanecarboxamide
CID 1445166
ethyl 2-[4-(cyclopropanecarbonylamino)cyclohexyl]acetate
CID 121439164

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[4-(piperidine-4-carbonylamino)cyclohexanecarbonyl]piperidin-4-yl]acetate;2,2,2-trifluoroacetic acid?
The IUPAC name of methyl 2-[1-[4-(piperidine-4-carbonylamino)cyclohexanecarbonyl]piperidin-4-yl]acetate;2,2,2-trifluoroacetic acid (CID 67802785) is methyl 2-[1-[4-(piperidine-4-carbonylamino)cyclohexanecarbonyl]piperidin-4-yl]acetate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for methyl 2-[1-[4-(piperidine-4-carbonylamino)cyclohexanecarbonyl]piperidin-4-yl]acetate;2,2,2-trifluoroacetic acid?
The canonical SMILES for methyl 2-[1-[4-(piperidine-4-carbonylamino)cyclohexanecarbonyl]piperidin-4-yl]acetate;2,2,2-trifluoroacetic acid is COC(=O)CC1CCN(C(=O)C2CCC(NC(=O)C3CCNCC3)CC2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of methyl 2-[1-[4-(piperidine-4-carbonylamino)cyclohexanecarbonyl]piperidin-4-yl]acetate;2,2,2-trifluoroacetic acid?
The InChIKey is HGNFXZVDYJHZST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3O4.C2HF3O2/c1-28-19(25)14-15-8-12-24(13-9-15)21(27)17-2-4-18(5-3-17)23-20(26)16-6-10-22-11-7-16;3-2(4,5)1(6)7/h15-18,22H,2-14H2,1H3,(H,23,26);(H,6,7).
What are the key properties of methyl 2-[1-[4-(piperidine-4-carbonylamino)cyclohexanecarbonyl]piperidin-4-yl]acetate;2,2,2-trifluoroacetic acid?
methyl 2-[1-[4-(piperidine-4-carbonylamino)cyclohexanecarbonyl]piperidin-4-yl]acetate;2,2,2-trifluoroacetic acid has a molecular weight of 507.55 g/mol, XLogP of 2.10, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[4-(piperidine-4-carbonylamino)cyclohexanecarbonyl]piperidin-4-yl]acetate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67802785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).