4-[2-(3-phenylpyrrolidin-1-yl)ethyl]-1,4-oxazepane;bis(2,2,2-trifluoroacetic acid)

C21H28F6N2O5 — CID 154886692

IUPAC4-[2-(3-phenylpyrrolidin-1-yl)ethyl]-1,4-oxazepane;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(C2CCN(CCN3CCCOCC3)C2)cc1
InChIInChI=1S/C17H26N2O.2C2HF3O2/c1-2-5-16(6-3-1)17-7-9-19(15-17)11-10-18-8-4-13-20-14-12-18;2*3-2(4,5)1(6)7/h1-3,5-6,17H,4,7-15H2;2*(H,6,7)
InChIKeyQUGLRXODIOVCBT-UHFFFAOYSA-N
MW502.45 g/mol
LogP3.46
Rot. Bonds4

About 4-[2-(3-phenylpyrrolidin-1-yl)ethyl]-1,4-oxazepane;bis(2,2,2-trifluoroacetic acid)

4-[2-(3-phenylpyrrolidin-1-yl)ethyl]-1,4-oxazepane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154886692) has the molecular formula C21H28F6N2O5 and a molecular weight of 502.45 g/mol. Its IUPAC name is 4-[2-(3-phenylpyrrolidin-1-yl)ethyl]-1,4-oxazepane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-[2-(3-phenylpyrrolidin-1-yl)ethyl]-1,4-oxazepane;bis(2,2,2-trifluoroacetic acid)
PubChem CID154886692
Molecular FormulaC21H28F6N2O5
Molecular Weight502.45 g/mol
Exact Mass502.19
IUPAC Name4-[2-(3-phenylpyrrolidin-1-yl)ethyl]-1,4-oxazepane;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(C2CCN(CCN3CCCOCC3)C2)cc1
InChIInChI=1S/C17H26N2O.2C2HF3O2/c1-2-5-16(6-3-1)17-7-9-19(15-17)11-10-18-8-4-13-20-14-12-18;2*3-2(4,5)1(6)7/h1-3,5-6,17H,4,7-15H2;2*(H,6,7)
InChIKeyQUGLRXODIOVCBT-UHFFFAOYSA-N
XLogP3.46
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.45
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,4R)-4-(3,5-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-amine trifluoroacetate
CID 71014345
4-(3,5-Difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-amine;2,2,2-trifluoroacetic acid
CID 77981619
(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-amine bis(2,2,2-trifluoroacetate)
CID 89188766
(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-amine;2,2,2-trifluoroacetic acid
CID 90156559
tert-butyl-[(3S,4R)-4-(3,4-difluorophenyl)-1-[(2S)-1,1,1-trifluoro-3-methoxypropan-2-yl]pyrrolidin-3-yl]carbamic acid
CID 130275613
tert-butyl-[(3S,4R)-4-(3,4-difluorophenyl)-1-(1,1,1-trifluoro-3-methoxypropan-2-yl)pyrrolidin-3-yl]carbamic acid
CID 130275614
CID 175112056
CID 175112056
3,4,4-Trifluorobut-3-enyl 2-(3-phenylpyrrolidin-1-yl)acetate
CID 177947499
4-[(1-Methyl-4-phenylpiperidin-4-yl)methyl]-1,4-oxazepane;bis(2,2,2-trifluoroacetic acid)
CID 154886384
4-[3-(4-Fluorophenyl)propyl]-1,4-oxazepane;2,2,2-trifluoroacetic acid
CID 154886518
3-Methoxy-1-[2-(3-phenylpyrrolidin-1-yl)ethyl]piperidine;bis(2,2,2-trifluoroacetic acid)
CID 154887619
1-[2-[3-(4-Fluorophenyl)pyrrolidin-1-yl]ethyl]piperidin-4-ol;bis(2,2,2-trifluoroacetic acid)
CID 154888095

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-phenylpyrrolidin-1-yl)ethyl]-1,4-oxazepane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4-[2-(3-phenylpyrrolidin-1-yl)ethyl]-1,4-oxazepane;bis(2,2,2-trifluoroacetic acid) (CID 154886692) is 4-[2-(3-phenylpyrrolidin-1-yl)ethyl]-1,4-oxazepane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-[2-(3-phenylpyrrolidin-1-yl)ethyl]-1,4-oxazepane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-[2-(3-phenylpyrrolidin-1-yl)ethyl]-1,4-oxazepane;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(C2CCN(CCN3CCCOCC3)C2)cc1.
What is the InChIKey of 4-[2-(3-phenylpyrrolidin-1-yl)ethyl]-1,4-oxazepane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is QUGLRXODIOVCBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O.2C2HF3O2/c1-2-5-16(6-3-1)17-7-9-19(15-17)11-10-18-8-4-13-20-14-12-18;2*3-2(4,5)1(6)7/h1-3,5-6,17H,4,7-15H2;2*(H,6,7).
What are the key properties of 4-[2-(3-phenylpyrrolidin-1-yl)ethyl]-1,4-oxazepane;bis(2,2,2-trifluoroacetic acid)?
4-[2-(3-phenylpyrrolidin-1-yl)ethyl]-1,4-oxazepane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 502.45 g/mol, XLogP of 3.46, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-phenylpyrrolidin-1-yl)ethyl]-1,4-oxazepane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154886692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).