10-[(3-fluorophenyl)methyl]-2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)

C24H31F7N2O6 — CID 118746843

IUPAC10-[(3-fluorophenyl)methyl]-2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
SMILESFc1cccc(CN2CCOCC3(CCN(C4CCOCC4)C3)C2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H29FN2O2.2C2HF3O2/c21-18-3-1-2-17(12-18)13-22-8-11-25-16-20(14-22)6-7-23(15-20)19-4-9-24-10-5-19;2*3-2(4,5)1(6)7/h1-3,12,19H,4-11,13-16H2;2*(H,6,7)
InChIKeyCHMPLYVRLWHRLQ-UHFFFAOYSA-N
MW576.51 g/mol
LogP3.80
Rot. Bonds3

About 10-[(3-fluorophenyl)methyl]-2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)

10-[(3-fluorophenyl)methyl]-2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118746843) has the molecular formula C24H31F7N2O6 and a molecular weight of 576.51 g/mol. Its IUPAC name is 10-[(3-fluorophenyl)methyl]-2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name10-[(3-fluorophenyl)methyl]-2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
PubChem CID118746843
Molecular FormulaC24H31F7N2O6
Molecular Weight576.51 g/mol
Exact Mass576.21
IUPAC Name10-[(3-fluorophenyl)methyl]-2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
SMILESFc1cccc(CN2CCOCC3(CCN(C4CCOCC4)C3)C2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H29FN2O2.2C2HF3O2/c21-18-3-1-2-17(12-18)13-22-8-11-25-16-20(14-22)6-7-23(15-20)19-4-9-24-10-5-19;2*3-2(4,5)1(6)7/h1-3,12,19H,4-11,13-16H2;2*(H,6,7)
InChIKeyCHMPLYVRLWHRLQ-UHFFFAOYSA-N
XLogP3.80
TPSA99.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.51
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

10-[(3-Fluorophenyl)methyl]-2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecane
CID 118746844
10-Benzyl-2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecane
CID 118746958
3-[(2-Methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl)methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid)
CID 118745671
2-[(3-Fluorophenyl)methyl]-11-(2-methoxyethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
CID 118745929
8-(Cyclopropylmethyl)-4-[(3-fluorophenyl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
CID 118746583
8-[(3-fluorophenyl)methyl]-N-(2-methoxyethyl)-N-methyl-1-oxa-8-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)
CID 118746816
10-[(3-Methylphenyl)methyl]-2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 118746845
10-Benzyl-2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 118746957
(4aR,7aS)-6-[(4-fluorophenyl)methyl]-4-(oxolan-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
CID 127023382
(5R)-10-[(4-fluorophenyl)methyl]-2-(2-methoxyethyl)-7-oxa-2,10-diazaspiro[4.6]undecane
CID 97384840
(5S)-10-[(4-fluorophenyl)methyl]-2-(2-methoxyethyl)-7-oxa-2,10-diazaspiro[4.6]undecane
CID 97384841
(5R)-10-[(4-fluorophenyl)methyl]-2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecane
CID 97472067

Frequently Asked Questions

What is the IUPAC name of 10-[(3-fluorophenyl)methyl]-2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 10-[(3-fluorophenyl)methyl]-2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) (CID 118746843) is 10-[(3-fluorophenyl)methyl]-2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 10-[(3-fluorophenyl)methyl]-2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 10-[(3-fluorophenyl)methyl]-2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) is Fc1cccc(CN2CCOCC3(CCN(C4CCOCC4)C3)C2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 10-[(3-fluorophenyl)methyl]-2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is CHMPLYVRLWHRLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29FN2O2.2C2HF3O2/c21-18-3-1-2-17(12-18)13-22-8-11-25-16-20(14-22)6-7-23(15-20)19-4-9-24-10-5-19;2*3-2(4,5)1(6)7/h1-3,12,19H,4-11,13-16H2;2*(H,6,7).
What are the key properties of 10-[(3-fluorophenyl)methyl]-2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)?
10-[(3-fluorophenyl)methyl]-2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 576.51 g/mol, XLogP of 3.80, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[(3-fluorophenyl)methyl]-2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118746843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).