N-(cyclopentylmethyl)-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine;2,2,2-trifluoroacetic acid

C24H35F3N2O3 — CID 72712591

IUPACN-(cyclopentylmethyl)-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ccc([C@]2(CCNCC3CCCC3)CCOC3(CCCC3)C2)nc1
InChIInChI=1S/C22H34N2O.C2HF3O2/c1-2-8-19(7-1)17-23-15-12-21(20-9-3-6-14-24-20)13-16-25-22(18-21)10-4-5-11-22;3-2(4,5)1(6)7/h3,6,9,14,19,23H,1-2,4-5,7-8,10-13,15-18H2;(H,6,7)/t21-;/m1./s1
InChIKeyDZEOTDKHTONTMF-ZMBIFBSDSA-N
MW456.55 g/mol
LogP5.25
Rot. Bonds6

About N-(cyclopentylmethyl)-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine;2,2,2-trifluoroacetic acid

N-(cyclopentylmethyl)-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine;2,2,2-trifluoroacetic acid (PubChem CID 72712591) has the molecular formula C24H35F3N2O3 and a molecular weight of 456.55 g/mol. Its IUPAC name is N-(cyclopentylmethyl)-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(cyclopentylmethyl)-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine;2,2,2-trifluoroacetic acid
PubChem CID72712591
Molecular FormulaC24H35F3N2O3
Molecular Weight456.55 g/mol
Exact Mass456.26
IUPAC NameN-(cyclopentylmethyl)-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ccc([C@]2(CCNCC3CCCC3)CCOC3(CCCC3)C2)nc1
InChIInChI=1S/C22H34N2O.C2HF3O2/c1-2-8-19(7-1)17-23-15-12-21(20-9-3-6-14-24-20)13-16-25-22(18-21)10-4-5-11-22;3-2(4,5)1(6)7/h3,6,9,14,19,23H,1-2,4-5,7-8,10-13,15-18H2;(H,6,7)/t21-;/m1./s1
InChIKeyDZEOTDKHTONTMF-ZMBIFBSDSA-N
XLogP5.25
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.55
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(cyclopentylmethyl)-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(cyclopentylmethyl)-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine;2,2,2-trifluoroacetic acid (CID 72712591) is N-(cyclopentylmethyl)-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(cyclopentylmethyl)-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(cyclopentylmethyl)-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1ccc([C@]2(CCNCC3CCCC3)CCOC3(CCCC3)C2)nc1.
What is the InChIKey of N-(cyclopentylmethyl)-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine;2,2,2-trifluoroacetic acid?
The InChIKey is DZEOTDKHTONTMF-ZMBIFBSDSA-N. The full InChI is InChI=1S/C22H34N2O.C2HF3O2/c1-2-8-19(7-1)17-23-15-12-21(20-9-3-6-14-24-20)13-16-25-22(18-21)10-4-5-11-22;3-2(4,5)1(6)7/h3,6,9,14,19,23H,1-2,4-5,7-8,10-13,15-18H2;(H,6,7)/t21-;/m1./s1.
What are the key properties of N-(cyclopentylmethyl)-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine;2,2,2-trifluoroacetic acid?
N-(cyclopentylmethyl)-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine;2,2,2-trifluoroacetic acid has a molecular weight of 456.55 g/mol, XLogP of 5.25, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopentylmethyl)-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 72712591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).