1-[2-(4-phenylazepan-1-yl)ethyl]piperidin-4-ol;bis(2,2,2-trifluoroacetic acid)

C23H32F6N2O5 — CID 171321226

IUPAC1-[2-(4-phenylazepan-1-yl)ethyl]piperidin-4-ol;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.OC1CCN(CCN2CCCC(c3ccccc3)CC2)CC1
InChIInChI=1S/C19H30N2O.2C2HF3O2/c22-19-9-13-21(14-10-19)16-15-20-11-4-7-18(8-12-20)17-5-2-1-3-6-17;2*3-2(4,5)1(6)7/h1-3,5-6,18-19,22H,4,7-16H2;2*(H,6,7)
InChIKeyUPKGOATZPGHECK-UHFFFAOYSA-N
MW530.51 g/mol
LogP3.98
Rot. Bonds4

About 1-[2-(4-phenylazepan-1-yl)ethyl]piperidin-4-ol;bis(2,2,2-trifluoroacetic acid)

1-[2-(4-phenylazepan-1-yl)ethyl]piperidin-4-ol;bis(2,2,2-trifluoroacetic acid) (PubChem CID 171321226) has the molecular formula C23H32F6N2O5 and a molecular weight of 530.51 g/mol. Its IUPAC name is 1-[2-(4-phenylazepan-1-yl)ethyl]piperidin-4-ol;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1-[2-(4-phenylazepan-1-yl)ethyl]piperidin-4-ol;bis(2,2,2-trifluoroacetic acid)
PubChem CID171321226
Molecular FormulaC23H32F6N2O5
Molecular Weight530.51 g/mol
Exact Mass530.22
IUPAC Name1-[2-(4-phenylazepan-1-yl)ethyl]piperidin-4-ol;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.OC1CCN(CCN2CCCC(c3ccccc3)CC2)CC1
InChIInChI=1S/C19H30N2O.2C2HF3O2/c22-19-9-13-21(14-10-19)16-15-20-11-4-7-18(8-12-20)17-5-2-1-3-6-17;2*3-2(4,5)1(6)7/h1-3,5-6,18-19,22H,4,7-16H2;2*(H,6,7)
InChIKeyUPKGOATZPGHECK-UHFFFAOYSA-N
XLogP3.98
TPSA101.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.51
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[2-(4-phenylazepan-1-yl)ethyl]piperidin-4-ol;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

1-(2-aminoethyl)piperidin-4-ol;2,2,2-trifluoroacetic acid
CID 131724001
3-[2-[(4R)-4-phenylazepan-1-yl]ethyl]imidazolidine-2,4-dione
CID 95176586
4-phenylcycloheptan-1-ol
CID 86167768
1-(4-phenylpiperidin-1-yl)-3-piperidin-1-ylpropan-2-ol
CID 3030548
1-(2-chloroethyl)-4-phenylpiperidine
CID 13195407
4-(3-phenylpiperidin-1-yl)butanoic acid
CID 156599277
4-[2-(4-phenylpiperidin-1-yl)ethylcarbamoyl]benzoic acid
CID 74239784
4-phenyl-1-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidine
CID 141379171
4-phenyl-1-(2-phenylethyl)piperidine
CID 54327803
3-[(3S)-3-phenylpyrrolidin-1-yl]propanoic acid
CID 94362410
2-[2-[[(4R)-4-phenylazepan-1-yl]methyl]phenoxy]acetic acid
CID 99946154
N-methyl-4-[[(4R)-4-phenylazepan-1-yl]methyl]benzamide
CID 95176105

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-phenylazepan-1-yl)ethyl]piperidin-4-ol;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 1-[2-(4-phenylazepan-1-yl)ethyl]piperidin-4-ol;bis(2,2,2-trifluoroacetic acid) (CID 171321226) is 1-[2-(4-phenylazepan-1-yl)ethyl]piperidin-4-ol;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 1-[2-(4-phenylazepan-1-yl)ethyl]piperidin-4-ol;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1-[2-(4-phenylazepan-1-yl)ethyl]piperidin-4-ol;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.OC1CCN(CCN2CCCC(c3ccccc3)CC2)CC1.
What is the InChIKey of 1-[2-(4-phenylazepan-1-yl)ethyl]piperidin-4-ol;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is UPKGOATZPGHECK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O.2C2HF3O2/c22-19-9-13-21(14-10-19)16-15-20-11-4-7-18(8-12-20)17-5-2-1-3-6-17;2*3-2(4,5)1(6)7/h1-3,5-6,18-19,22H,4,7-16H2;2*(H,6,7).
What are the key properties of 1-[2-(4-phenylazepan-1-yl)ethyl]piperidin-4-ol;bis(2,2,2-trifluoroacetic acid)?
1-[2-(4-phenylazepan-1-yl)ethyl]piperidin-4-ol;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 530.51 g/mol, XLogP of 3.98, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-phenylazepan-1-yl)ethyl]piperidin-4-ol;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 171321226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).