2-amino-N-[[1-[[(3S)-5-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]methyl]pyridine-3-carboxamide

C22H25F3N4O3 — CID 18391156

IUPAC2-amino-N-[[1-[[(3S)-5-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]methyl]pyridine-3-carboxamide
SMILESNc1ncccc1C(=O)NCC1CCN(C[C@H]2COc3cccc(C(F)(F)F)c3O2)CC1
InChIInChI=1S/C22H25F3N4O3/c23-22(24,25)17-4-1-5-18-19(17)32-15(13-31-18)12-29-9-6-14(7-10-29)11-28-21(30)16-3-2-8-27-20(16)26/h1-5,8,14-15H,6-7,9-13H2,(H2,26,27)(H,28,30)/t15-/m0/s1
InChIKeyUKWJJTFMNCHNHR-HNNXBMFYSA-N
MW450.46 g/mol
LogP2.96
Rot. Bonds5

About 2-amino-N-[[1-[[(3S)-5-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]methyl]pyridine-3-carboxamide

2-amino-N-[[1-[[(3S)-5-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]methyl]pyridine-3-carboxamide (PubChem CID 18391156) has the molecular formula C22H25F3N4O3 and a molecular weight of 450.46 g/mol. Its IUPAC name is 2-amino-N-[[1-[[(3S)-5-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]methyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-[[1-[[(3S)-5-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]methyl]pyridine-3-carboxamide
PubChem CID18391156
Molecular FormulaC22H25F3N4O3
Molecular Weight450.46 g/mol
Exact Mass450.19
IUPAC Name2-amino-N-[[1-[[(3S)-5-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]methyl]pyridine-3-carboxamide
SMILESNc1ncccc1C(=O)NCC1CCN(C[C@H]2COc3cccc(C(F)(F)F)c3O2)CC1
InChIInChI=1S/C22H25F3N4O3/c23-22(24,25)17-4-1-5-18-19(17)32-15(13-31-18)12-29-9-6-14(7-10-29)11-28-21(30)16-3-2-8-27-20(16)26/h1-5,8,14-15H,6-7,9-13H2,(H2,26,27)(H,28,30)/t15-/m0/s1
InChIKeyUKWJJTFMNCHNHR-HNNXBMFYSA-N
XLogP2.96
TPSA89.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.46
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-amino-N-[[1-[[(3S)-5-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]methyl]pyridine-3-carboxamide with MolForge

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Related Compounds

2-(2-amino-3-pyridinyl)-N-[[1-[[(3S)-6-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]methyl]acetamide
CID 139805149
N-[[1-[[(3S)-6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]methyl]pyridine-2-carboxamide
CID 54180480
N-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]methyl]-2,5-dimethylfuran-3-carboxamide
CID 131933195
N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]-2-(trifluoromethyl)benzamide
CID 16896225
2-fluoro-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyridine-3-carboxamide
CID 107358771
N-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-2-yl]methyl]quinoline-8-carboxamide
CID 54306935
N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]-2-(trifluoromethyl)benzamide
CID 86263573
N-[[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]methyl]pyridine-3-carboxamide
CID 108924696
N-[[1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]piperidin-4-yl]methyl]-6-pyrrol-1-ylpyridine-3-carboxamide
CID 21220987
N-(cyclopropylmethyl)-2-fluoro-6-(trifluoromethyl)benzamide
CID 117063447
3-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]pyridine-2,3-diamine
CID 138621719
N-[[1-[[(2S)-2,3-dihydrofuro[2,3-h][1,4]benzodioxin-2-yl]methyl]piperidin-4-yl]methyl]pyridine-3-sulfonamide
CID 20647073

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[[1-[[(3S)-5-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]methyl]pyridine-3-carboxamide?
The IUPAC name of 2-amino-N-[[1-[[(3S)-5-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]methyl]pyridine-3-carboxamide (CID 18391156) is 2-amino-N-[[1-[[(3S)-5-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]methyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-amino-N-[[1-[[(3S)-5-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]methyl]pyridine-3-carboxamide?
The canonical SMILES for 2-amino-N-[[1-[[(3S)-5-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]methyl]pyridine-3-carboxamide is Nc1ncccc1C(=O)NCC1CCN(C[C@H]2COc3cccc(C(F)(F)F)c3O2)CC1.
What is the InChIKey of 2-amino-N-[[1-[[(3S)-5-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]methyl]pyridine-3-carboxamide?
The InChIKey is UKWJJTFMNCHNHR-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H25F3N4O3/c23-22(24,25)17-4-1-5-18-19(17)32-15(13-31-18)12-29-9-6-14(7-10-29)11-28-21(30)16-3-2-8-27-20(16)26/h1-5,8,14-15H,6-7,9-13H2,(H2,26,27)(H,28,30)/t15-/m0/s1.
What are the key properties of 2-amino-N-[[1-[[(3S)-5-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]methyl]pyridine-3-carboxamide?
2-amino-N-[[1-[[(3S)-5-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]methyl]pyridine-3-carboxamide has a molecular weight of 450.46 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[[1-[[(3S)-5-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]methyl]pyridine-3-carboxamide is sourced from PubChem (CID 18391156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).