N-(oxan-3-ylmethyl)-2-(3-phenylpiperidin-1-yl)acetamide;2,2,2-trifluoroacetic acid

C21H29F3N2O4 — CID 154890916

IUPACN-(oxan-3-ylmethyl)-2-(3-phenylpiperidin-1-yl)acetamide;2,2,2-trifluoroacetic acid
SMILESO=C(CN1CCCC(c2ccccc2)C1)NCC1CCCOC1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H28N2O2.C2HF3O2/c22-19(20-12-16-6-5-11-23-15-16)14-21-10-4-9-18(13-21)17-7-2-1-3-8-17;3-2(4,5)1(6)7/h1-3,7-8,16,18H,4-6,9-15H2,(H,20,22);(H,6,7)
InChIKeyTUEUFHQWXLFYDD-UHFFFAOYSA-N
MW430.47 g/mol
LogP3.04
Rot. Bonds5

About N-(oxan-3-ylmethyl)-2-(3-phenylpiperidin-1-yl)acetamide;2,2,2-trifluoroacetic acid

N-(oxan-3-ylmethyl)-2-(3-phenylpiperidin-1-yl)acetamide;2,2,2-trifluoroacetic acid (PubChem CID 154890916) has the molecular formula C21H29F3N2O4 and a molecular weight of 430.47 g/mol. Its IUPAC name is N-(oxan-3-ylmethyl)-2-(3-phenylpiperidin-1-yl)acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(oxan-3-ylmethyl)-2-(3-phenylpiperidin-1-yl)acetamide;2,2,2-trifluoroacetic acid
PubChem CID154890916
Molecular FormulaC21H29F3N2O4
Molecular Weight430.47 g/mol
Exact Mass430.21
IUPAC NameN-(oxan-3-ylmethyl)-2-(3-phenylpiperidin-1-yl)acetamide;2,2,2-trifluoroacetic acid
SMILESO=C(CN1CCCC(c2ccccc2)C1)NCC1CCCOC1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H28N2O2.C2HF3O2/c22-19(20-12-16-6-5-11-23-15-16)14-21-10-4-9-18(13-21)17-7-2-1-3-8-17;3-2(4,5)1(6)7/h1-3,7-8,16,18H,4-6,9-15H2,(H,20,22);(H,6,7)
InChIKeyTUEUFHQWXLFYDD-UHFFFAOYSA-N
XLogP3.04
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.47
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-methyl-2-[2-(2-phenylethyl)-8-oxa-2,11-diazaspiro[5.6]dodecan-11-yl]acetamide;bis(2,2,2-trifluoroacetic acid)
CID 118745931
N-methyl-2-[9-(2-phenylethyl)-4-oxa-1,9-diazaspiro[5.5]undecan-1-yl]acetamide;bis(2,2,2-trifluoroacetic acid)
CID 118746777
N-[4-(3,4-difluorophenyl)piperidin-3-yl]-2-(oxan-4-yl)acetamide
CID 120487775
1-(4-benzylpiperidin-1-yl)-2-[(3R)-4,4-difluoro-3-(hydroxymethyl)piperidin-1-yl]ethanone
CID 164641978
5-(3,5-Difluorophenyl)-2-(oxan-4-yl)-3-oxopiperazine-1-carboxylic acid
CID 68761451
2-[[(1R,2R)-1-methyl-2-phenylcyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone;2,2,2-trifluoroacetic acid
CID 118483730
2-[[(1R,2S)-1-methyl-2-phenylcyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone;2,2,2-trifluoroacetic acid
CID 118483755
2-[5-(2,5-Difluorophenyl)-3-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl]-1-morpholin-4-ylethanone;2,2,2-trifluoroacetic acid
CID 162196709
ethyl (3R)-1-[2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl]piperidin-1-ium-3-carboxylate
CID 8561618
ethyl (3R)-1-[2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl]piperidine-3-carboxylate
CID 8561619
ethyl (3S)-1-[2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl]piperidin-1-ium-3-carboxylate
CID 8561628
ethyl (3S)-1-[2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl]piperidine-3-carboxylate
CID 8561629

Frequently Asked Questions

What is the IUPAC name of N-(oxan-3-ylmethyl)-2-(3-phenylpiperidin-1-yl)acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(oxan-3-ylmethyl)-2-(3-phenylpiperidin-1-yl)acetamide;2,2,2-trifluoroacetic acid (CID 154890916) is N-(oxan-3-ylmethyl)-2-(3-phenylpiperidin-1-yl)acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(oxan-3-ylmethyl)-2-(3-phenylpiperidin-1-yl)acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(oxan-3-ylmethyl)-2-(3-phenylpiperidin-1-yl)acetamide;2,2,2-trifluoroacetic acid is O=C(CN1CCCC(c2ccccc2)C1)NCC1CCCOC1.O=C(O)C(F)(F)F.
What is the InChIKey of N-(oxan-3-ylmethyl)-2-(3-phenylpiperidin-1-yl)acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is TUEUFHQWXLFYDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O2.C2HF3O2/c22-19(20-12-16-6-5-11-23-15-16)14-21-10-4-9-18(13-21)17-7-2-1-3-8-17;3-2(4,5)1(6)7/h1-3,7-8,16,18H,4-6,9-15H2,(H,20,22);(H,6,7).
What are the key properties of N-(oxan-3-ylmethyl)-2-(3-phenylpiperidin-1-yl)acetamide;2,2,2-trifluoroacetic acid?
N-(oxan-3-ylmethyl)-2-(3-phenylpiperidin-1-yl)acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 430.47 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxan-3-ylmethyl)-2-(3-phenylpiperidin-1-yl)acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154890916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).