4-[(1-methyl-4-phenylpiperidin-4-yl)methyl]-1,4-oxazepane;bis(2,2,2-trifluoroacetic acid)

C22H30F6N2O5 — CID 154886384

IUPAC4-[(1-methyl-4-phenylpiperidin-4-yl)methyl]-1,4-oxazepane;bis(2,2,2-trifluoroacetic acid)
SMILESCN1CCC(CN2CCCOCC2)(c2ccccc2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N2O.2C2HF3O2/c1-19-11-8-18(9-12-19,17-6-3-2-4-7-17)16-20-10-5-14-21-15-13-20;2*3-2(4,5)1(6)7/h2-4,6-7H,5,8-16H2,1H3;2*(H,6,7)
InChIKeyWVSDYJCMDAYHQR-UHFFFAOYSA-N
MW516.48 g/mol
LogP3.64
Rot. Bonds3

About 4-[(1-methyl-4-phenylpiperidin-4-yl)methyl]-1,4-oxazepane;bis(2,2,2-trifluoroacetic acid)

4-[(1-methyl-4-phenylpiperidin-4-yl)methyl]-1,4-oxazepane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154886384) has the molecular formula C22H30F6N2O5 and a molecular weight of 516.48 g/mol. Its IUPAC name is 4-[(1-methyl-4-phenylpiperidin-4-yl)methyl]-1,4-oxazepane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-[(1-methyl-4-phenylpiperidin-4-yl)methyl]-1,4-oxazepane;bis(2,2,2-trifluoroacetic acid)
PubChem CID154886384
Molecular FormulaC22H30F6N2O5
Molecular Weight516.48 g/mol
Exact Mass516.21
IUPAC Name4-[(1-methyl-4-phenylpiperidin-4-yl)methyl]-1,4-oxazepane;bis(2,2,2-trifluoroacetic acid)
SMILESCN1CCC(CN2CCCOCC2)(c2ccccc2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N2O.2C2HF3O2/c1-19-11-8-18(9-12-19,17-6-3-2-4-7-17)16-20-10-5-14-21-15-13-20;2*3-2(4,5)1(6)7/h2-4,6-7H,5,8-16H2,1H3;2*(H,6,7)
InChIKeyWVSDYJCMDAYHQR-UHFFFAOYSA-N
XLogP3.64
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.48
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[(1-methyl-4-phenylpiperidin-4-yl)methyl]-1,4-oxazepane;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

2-[(3-Fluorophenyl)methyl]-11-(2-methoxyethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
CID 118745929
3,4,4-Trifluorobut-3-enyl 2,2-difluoro-2-(4-phenylpiperidin-1-yl)acetate
CID 177947507
2-[Methyl-[[4-[2-[4-(trifluoromethyl)phenyl]propyl]morpholin-2-yl]methyl]amino]acetic acid
CID 122043658
2-[Methyl-[[4-(3-methyl-3-phenylcyclopentyl)morpholin-2-yl]methyl]amino]acetic acid;2,2,2-trifluoroacetic acid
CID 132299849
4-methoxy-1-[(2S)-2-phenylbutyl]piperidine;2,2,2-trifluoroacetic acid
CID 154885381
4-(5-Phenylpentyl)morpholine;2,2,2-trifluoroacetic acid
CID 154885866
1-[2-(2-Fluorophenyl)ethyl]-4-(2-methoxyethyl)piperazine;2,2,2-trifluoroacetic acid
CID 154886052
4-[3-(4-Fluorophenyl)propyl]-1,4-oxazepane;2,2,2-trifluoroacetic acid
CID 154886518
4-[2-(3-Phenylpyrrolidin-1-yl)ethyl]-1,4-oxazepane;bis(2,2,2-trifluoroacetic acid)
CID 154886692
4-[[1-[[1-(2-Fluorophenyl)cyclopropyl]methyl]piperidin-4-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid)
CID 154886853
4-[2-[1-[2-(3-Fluorophenyl)ethyl]piperidin-2-yl]ethyl]morpholine;bis(2,2,2-trifluoroacetic acid)
CID 154887222
3-Methoxy-1-[2-(3-phenylpyrrolidin-1-yl)ethyl]piperidine;bis(2,2,2-trifluoroacetic acid)
CID 154887619

Frequently Asked Questions

What is the IUPAC name of 4-[(1-methyl-4-phenylpiperidin-4-yl)methyl]-1,4-oxazepane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4-[(1-methyl-4-phenylpiperidin-4-yl)methyl]-1,4-oxazepane;bis(2,2,2-trifluoroacetic acid) (CID 154886384) is 4-[(1-methyl-4-phenylpiperidin-4-yl)methyl]-1,4-oxazepane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-[(1-methyl-4-phenylpiperidin-4-yl)methyl]-1,4-oxazepane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-[(1-methyl-4-phenylpiperidin-4-yl)methyl]-1,4-oxazepane;bis(2,2,2-trifluoroacetic acid) is CN1CCC(CN2CCCOCC2)(c2ccccc2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[(1-methyl-4-phenylpiperidin-4-yl)methyl]-1,4-oxazepane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is WVSDYJCMDAYHQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O.2C2HF3O2/c1-19-11-8-18(9-12-19,17-6-3-2-4-7-17)16-20-10-5-14-21-15-13-20;2*3-2(4,5)1(6)7/h2-4,6-7H,5,8-16H2,1H3;2*(H,6,7).
What are the key properties of 4-[(1-methyl-4-phenylpiperidin-4-yl)methyl]-1,4-oxazepane;bis(2,2,2-trifluoroacetic acid)?
4-[(1-methyl-4-phenylpiperidin-4-yl)methyl]-1,4-oxazepane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 516.48 g/mol, XLogP of 3.64, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-methyl-4-phenylpiperidin-4-yl)methyl]-1,4-oxazepane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154886384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).