1-(cyclopropylmethyl)-9-(4-fluorophenyl)-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid

C20H26F4N2O3 — CID 155838464

IUPAC1-(cyclopropylmethyl)-9-(4-fluorophenyl)-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
SMILESFc1ccc(N2CCC3(CC2)COCCN3CC2CC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H25FN2O.C2HF3O2/c19-16-3-5-17(6-4-16)20-9-7-18(8-10-20)14-22-12-11-21(18)13-15-1-2-15;3-2(4,5)1(6)7/h3-6,15H,1-2,7-14H2;(H,6,7)
InChIKeyAUEPNKGNPVOPSE-UHFFFAOYSA-N
MW418.43 g/mol
LogP3.54
Rot. Bonds3

About 1-(cyclopropylmethyl)-9-(4-fluorophenyl)-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid

1-(cyclopropylmethyl)-9-(4-fluorophenyl)-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid (PubChem CID 155838464) has the molecular formula C20H26F4N2O3 and a molecular weight of 418.43 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-9-(4-fluorophenyl)-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-9-(4-fluorophenyl)-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
PubChem CID155838464
Molecular FormulaC20H26F4N2O3
Molecular Weight418.43 g/mol
Exact Mass418.19
IUPAC Name1-(cyclopropylmethyl)-9-(4-fluorophenyl)-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
SMILESFc1ccc(N2CCC3(CC2)COCCN3CC2CC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H25FN2O.C2HF3O2/c19-16-3-5-17(6-4-16)20-9-7-18(8-10-20)14-22-12-11-21(18)13-15-1-2-15;3-2(4,5)1(6)7/h3-6,15H,1-2,7-14H2;(H,6,7)
InChIKeyAUEPNKGNPVOPSE-UHFFFAOYSA-N
XLogP3.54
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.43
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(cyclopropylmethyl)-9-(4-fluorophenyl)-4-oxa-1,9-diazaspiro[5.5]undecane
CID 97396296
1-(cyclopropylmethyl)-9-(thiophen-3-ylmethyl)-4-oxa-1,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
CID 155835236
4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]cyclohexan-1-ol;bis(2,2,2-trifluoroacetic acid)
CID 154924391
1-[1-[(4-fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]propan-2-ol;bis(2,2,2-trifluoroacetic acid)
CID 155869530
[1-[(4-fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 155838369
cyclopropyl-[1-[(4-fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]methanone
CID 97396364
[1-(cyclopropylmethyl)-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-pyridin-2-ylmethanone
CID 97491916
[1-(cyclopropylmethyl)-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-(oxolan-2-yl)methanone
CID 118738843
1-(2-methoxyethyl)-9-(1,3-thiazol-2-yl)-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 118744727
2-(4-fluorophenyl)-1-[7-(morpholin-4-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-2-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155852672
[1-(cyclopropylmethyl)-1,8-diazaspiro[4.5]decan-8-yl]-(4-fluorophenyl)methanone
CID 97451330
1-(cyclopropylmethyl)-8-[(5-methylthiophen-2-yl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155845145

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-9-(4-fluorophenyl)-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(cyclopropylmethyl)-9-(4-fluorophenyl)-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid (CID 155838464) is 1-(cyclopropylmethyl)-9-(4-fluorophenyl)-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(cyclopropylmethyl)-9-(4-fluorophenyl)-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(cyclopropylmethyl)-9-(4-fluorophenyl)-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid is Fc1ccc(N2CCC3(CC2)COCCN3CC2CC2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(cyclopropylmethyl)-9-(4-fluorophenyl)-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The InChIKey is AUEPNKGNPVOPSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN2O.C2HF3O2/c19-16-3-5-17(6-4-16)20-9-7-18(8-10-20)14-22-12-11-21(18)13-15-1-2-15;3-2(4,5)1(6)7/h3-6,15H,1-2,7-14H2;(H,6,7).
What are the key properties of 1-(cyclopropylmethyl)-9-(4-fluorophenyl)-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
1-(cyclopropylmethyl)-9-(4-fluorophenyl)-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid has a molecular weight of 418.43 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-9-(4-fluorophenyl)-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155838464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).