(5R,9S)-N,N-diethyl-2-[(4-fluorophenyl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid)

C23H31F7N2O5 — CID 155834595

IUPAC(5R,9S)-N,N-diethyl-2-[(4-fluorophenyl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCCN(CC)[C@H]1CCO[C@]2(CCN(Cc3ccc(F)cc3)C2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H29FN2O.2C2HF3O2/c1-3-22(4-2)18-9-12-23-19(13-18)10-11-21(15-19)14-16-5-7-17(20)8-6-16;2*3-2(4,5)1(6)7/h5-8,18H,3-4,9-15H2,1-2H3;2*(H,6,7)/t18-,19+;;/m0../s1
InChIKeyDRIIVPGBBIDCAJ-DPSPSOFVSA-N
MW548.50 g/mol
LogP4.56
Rot. Bonds5

About (5R,9S)-N,N-diethyl-2-[(4-fluorophenyl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid)

(5R,9S)-N,N-diethyl-2-[(4-fluorophenyl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155834595) has the molecular formula C23H31F7N2O5 and a molecular weight of 548.50 g/mol. Its IUPAC name is (5R,9S)-N,N-diethyl-2-[(4-fluorophenyl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(5R,9S)-N,N-diethyl-2-[(4-fluorophenyl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155834595
Molecular FormulaC23H31F7N2O5
Molecular Weight548.50 g/mol
Exact Mass548.21
IUPAC Name(5R,9S)-N,N-diethyl-2-[(4-fluorophenyl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCCN(CC)[C@H]1CCO[C@]2(CCN(Cc3ccc(F)cc3)C2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H29FN2O.2C2HF3O2/c1-3-22(4-2)18-9-12-23-19(13-18)10-11-21(15-19)14-16-5-7-17(20)8-6-16;2*3-2(4,5)1(6)7/h5-8,18H,3-4,9-15H2,1-2H3;2*(H,6,7)/t18-,19+;;/m0../s1
InChIKeyDRIIVPGBBIDCAJ-DPSPSOFVSA-N
XLogP4.56
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.50
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (5R,9S)-N,N-diethyl-2-[(4-fluorophenyl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,9S)-N,N-diethyl-2-[(4-fluorophenyl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (5R,9S)-N,N-diethyl-2-[(4-fluorophenyl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid) (CID 155834595) is (5R,9S)-N,N-diethyl-2-[(4-fluorophenyl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (5R,9S)-N,N-diethyl-2-[(4-fluorophenyl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (5R,9S)-N,N-diethyl-2-[(4-fluorophenyl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid) is CCN(CC)[C@H]1CCO[C@]2(CCN(Cc3ccc(F)cc3)C2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (5R,9S)-N,N-diethyl-2-[(4-fluorophenyl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is DRIIVPGBBIDCAJ-DPSPSOFVSA-N. The full InChI is InChI=1S/C19H29FN2O.2C2HF3O2/c1-3-22(4-2)18-9-12-23-19(13-18)10-11-21(15-19)14-16-5-7-17(20)8-6-16;2*3-2(4,5)1(6)7/h5-8,18H,3-4,9-15H2,1-2H3;2*(H,6,7)/t18-,19+;;/m0../s1.
What are the key properties of (5R,9S)-N,N-diethyl-2-[(4-fluorophenyl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid)?
(5R,9S)-N,N-diethyl-2-[(4-fluorophenyl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 548.50 g/mol, XLogP of 4.56, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,9S)-N,N-diethyl-2-[(4-fluorophenyl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155834595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).