2-[(4-fluorophenyl)methyl]-9-(oxan-4-ylmethyl)-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid

C23H32F4N2O3 — CID 155847015

IUPAC2-[(4-fluorophenyl)methyl]-9-(oxan-4-ylmethyl)-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESFc1ccc(CN2CCC3(CCCN(CC4CCOCC4)C3)C2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H31FN2O.C2HF3O2/c22-20-4-2-18(3-5-20)14-24-11-9-21(17-24)8-1-10-23(16-21)15-19-6-12-25-13-7-19;3-2(4,5)1(6)7/h2-5,19H,1,6-17H2;(H,6,7)
InChIKeyBVPNBDNQFRTPJH-UHFFFAOYSA-N
MW460.51 g/mol
LogP4.17
Rot. Bonds4

About 2-[(4-fluorophenyl)methyl]-9-(oxan-4-ylmethyl)-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid

2-[(4-fluorophenyl)methyl]-9-(oxan-4-ylmethyl)-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid (PubChem CID 155847015) has the molecular formula C23H32F4N2O3 and a molecular weight of 460.51 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl]-9-(oxan-4-ylmethyl)-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl]-9-(oxan-4-ylmethyl)-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
PubChem CID155847015
Molecular FormulaC23H32F4N2O3
Molecular Weight460.51 g/mol
Exact Mass460.23
IUPAC Name2-[(4-fluorophenyl)methyl]-9-(oxan-4-ylmethyl)-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESFc1ccc(CN2CCC3(CCCN(CC4CCOCC4)C3)C2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H31FN2O.C2HF3O2/c22-20-4-2-18(3-5-20)14-24-11-9-21(17-24)8-1-10-23(16-21)15-19-6-12-25-13-7-19;3-2(4,5)1(6)7/h2-5,19H,1,6-17H2;(H,6,7)
InChIKeyBVPNBDNQFRTPJH-UHFFFAOYSA-N
XLogP4.17
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.51
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

7-(2,3-difluorobenzyl)-2-(tetrahydro-2H-pyran-4-ylcarbonyl)-2,7-diazaspiro[4.5]decane
CID 45234858
4-[(4-Methylphenyl)methyl]-9-(oxolan-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
CID 118746581
10-[(3-Fluorophenyl)methyl]-2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 118746843
10-Benzyl-2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 118746957
[(5R)-9-[(2,3-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-(oxan-4-yl)methanone
CID 42194712
[(5S)-9-[(2,3-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-(oxan-4-yl)methanone
CID 42194714
7-(2,3-difluorobenzyl)-2-(tetrahydro-2H-pyran-4-yl)-2,7-diazaspiro[4.5]decane
CID 45196634
7-(3,4-difluorobenzyl)-2-(tetrahydro-2H-pyran-4-ylcarbonyl)-2,7-diazaspiro[4.5]decane
CID 45224801
Cyclohex-3-en-1-ylmethyl 1-benzyl-3-(trifluoromethyl)pyrrolidine-3-carboxylate
CID 56337769
(5S)-2-[(4-fluorophenyl)methyl]-9-(oxan-4-ylmethyl)-2,9-diazaspiro[4.5]decane
CID 97482442
(5R)-2-[(4-fluorophenyl)methyl]-9-(oxan-4-ylmethyl)-2,9-diazaspiro[4.5]decane
CID 97482445
2-[(4-Fluorophenyl)methyl]-9-(oxan-4-ylmethyl)-2,9-diazaspiro[4.5]decane
CID 131656641

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl]-9-(oxan-4-ylmethyl)-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(4-fluorophenyl)methyl]-9-(oxan-4-ylmethyl)-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid (CID 155847015) is 2-[(4-fluorophenyl)methyl]-9-(oxan-4-ylmethyl)-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl]-9-(oxan-4-ylmethyl)-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(4-fluorophenyl)methyl]-9-(oxan-4-ylmethyl)-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid is Fc1ccc(CN2CCC3(CCCN(CC4CCOCC4)C3)C2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(4-fluorophenyl)methyl]-9-(oxan-4-ylmethyl)-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The InChIKey is BVPNBDNQFRTPJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31FN2O.C2HF3O2/c22-20-4-2-18(3-5-20)14-24-11-9-21(17-24)8-1-10-23(16-21)15-19-6-12-25-13-7-19;3-2(4,5)1(6)7/h2-5,19H,1,6-17H2;(H,6,7).
What are the key properties of 2-[(4-fluorophenyl)methyl]-9-(oxan-4-ylmethyl)-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
2-[(4-fluorophenyl)methyl]-9-(oxan-4-ylmethyl)-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid has a molecular weight of 460.51 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl]-9-(oxan-4-ylmethyl)-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155847015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).