[9-[(2-fluoro-5-methoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-phenylmethanone;2,2,2-trifluoroacetic acid

C26H30F4N2O4 — CID 69442872

IUPAC[9-[(2-fluoro-5-methoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-phenylmethanone;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(F)c(CN2CCC3(CC2)CCN(C(=O)c2ccccc2)CC3)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H29FN2O2.C2HF3O2/c1-29-21-7-8-22(25)20(17-21)18-26-13-9-24(10-14-26)11-15-27(16-12-24)23(28)19-5-3-2-4-6-19;3-2(4,5)1(6)7/h2-8,17H,9-16,18H2,1H3;(H,6,7)
InChIKeyAKKHQYNRQAOWRW-UHFFFAOYSA-N
MW510.53 g/mol
LogP4.99
Rot. Bonds4

About [9-[(2-fluoro-5-methoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-phenylmethanone;2,2,2-trifluoroacetic acid

[9-[(2-fluoro-5-methoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-phenylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 69442872) has the molecular formula C26H30F4N2O4 and a molecular weight of 510.53 g/mol. Its IUPAC name is [9-[(2-fluoro-5-methoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-phenylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[9-[(2-fluoro-5-methoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-phenylmethanone;2,2,2-trifluoroacetic acid
PubChem CID69442872
Molecular FormulaC26H30F4N2O4
Molecular Weight510.53 g/mol
Exact Mass510.21
IUPAC Name[9-[(2-fluoro-5-methoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-phenylmethanone;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(F)c(CN2CCC3(CC2)CCN(C(=O)c2ccccc2)CC3)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H29FN2O2.C2HF3O2/c1-29-21-7-8-22(25)20(17-21)18-26-13-9-24(10-14-26)11-15-27(16-12-24)23(28)19-5-3-2-4-6-19;3-2(4,5)1(6)7/h2-8,17H,9-16,18H2,1H3;(H,6,7)
InChIKeyAKKHQYNRQAOWRW-UHFFFAOYSA-N
XLogP4.99
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.53
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [9-[(2-fluoro-5-methoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-phenylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [9-[(2-fluoro-5-methoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-phenylmethanone;2,2,2-trifluoroacetic acid (CID 69442872) is [9-[(2-fluoro-5-methoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-phenylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [9-[(2-fluoro-5-methoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-phenylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [9-[(2-fluoro-5-methoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-phenylmethanone;2,2,2-trifluoroacetic acid is COc1ccc(F)c(CN2CCC3(CC2)CCN(C(=O)c2ccccc2)CC3)c1.O=C(O)C(F)(F)F.
What is the InChIKey of [9-[(2-fluoro-5-methoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-phenylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is AKKHQYNRQAOWRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN2O2.C2HF3O2/c1-29-21-7-8-22(25)20(17-21)18-26-13-9-24(10-14-26)11-15-27(16-12-24)23(28)19-5-3-2-4-6-19;3-2(4,5)1(6)7/h2-8,17H,9-16,18H2,1H3;(H,6,7).
What are the key properties of [9-[(2-fluoro-5-methoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-phenylmethanone;2,2,2-trifluoroacetic acid?
[9-[(2-fluoro-5-methoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-phenylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 510.53 g/mol, XLogP of 4.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[(2-fluoro-5-methoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-phenylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69442872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).