10-[(4-fluorophenyl)methyl]-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)

C23H26F7N3O5S — CID 118745802

IUPAC10-[(4-fluorophenyl)methyl]-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
SMILESFc1ccc(CN2CCOCC3(CCN(Cc4nccs4)C3)C2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H24FN3OS.2C2HF3O2/c20-17-3-1-16(2-4-17)11-23-8-9-24-15-19(14-23)5-7-22(13-19)12-18-21-6-10-25-18;2*3-2(4,5)1(6)7/h1-4,6,10H,5,7-9,11-15H2;2*(H,6,7)
InChIKeyQHNKVKXQGMSWDY-UHFFFAOYSA-N
MW589.53 g/mol
LogP4.27
Rot. Bonds4

About 10-[(4-fluorophenyl)methyl]-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)

10-[(4-fluorophenyl)methyl]-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118745802) has the molecular formula C23H26F7N3O5S and a molecular weight of 589.53 g/mol. Its IUPAC name is 10-[(4-fluorophenyl)methyl]-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name10-[(4-fluorophenyl)methyl]-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
PubChem CID118745802
Molecular FormulaC23H26F7N3O5S
Molecular Weight589.53 g/mol
Exact Mass589.15
IUPAC Name10-[(4-fluorophenyl)methyl]-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
SMILESFc1ccc(CN2CCOCC3(CCN(Cc4nccs4)C3)C2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H24FN3OS.2C2HF3O2/c20-17-3-1-16(2-4-17)11-23-8-9-24-15-19(14-23)5-7-22(13-19)12-18-21-6-10-25-18;2*3-2(4,5)1(6)7/h1-4,6,10H,5,7-9,11-15H2;2*(H,6,7)
InChIKeyQHNKVKXQGMSWDY-UHFFFAOYSA-N
XLogP4.27
TPSA103.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.53
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 10-[(4-fluorophenyl)methyl]-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[9-[(4-Fluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 118745804
10-[(4-Fluorophenyl)methyl]-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane
CID 118745803
N-benzyl-N-methyl-8-(1,3-thiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid
CID 118744093
2-[[2-[(4-Fluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 118745798
(5R)-10-[(4-fluorophenyl)methyl]-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane
CID 97384960
(5S)-10-[(4-fluorophenyl)methyl]-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane
CID 97384961
10-[(5-Methylthiophen-2-yl)methyl]-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 155823789
10-(1,3-Thiazol-2-ylmethyl)-2-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 155824902
10-(Pyridin-4-ylmethyl)-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;tris(2,2,2-trifluoroacetic acid)
CID 155825157
10-(Pyridin-2-ylmethyl)-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;tris(2,2,2-trifluoroacetic acid)
CID 155825206
2-[[2-[(3-Fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-9-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
CID 155825729
2-[[(2S,3R)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
CID 155836324

Frequently Asked Questions

What is the IUPAC name of 10-[(4-fluorophenyl)methyl]-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 10-[(4-fluorophenyl)methyl]-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) (CID 118745802) is 10-[(4-fluorophenyl)methyl]-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 10-[(4-fluorophenyl)methyl]-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 10-[(4-fluorophenyl)methyl]-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) is Fc1ccc(CN2CCOCC3(CCN(Cc4nccs4)C3)C2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 10-[(4-fluorophenyl)methyl]-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is QHNKVKXQGMSWDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FN3OS.2C2HF3O2/c20-17-3-1-16(2-4-17)11-23-8-9-24-15-19(14-23)5-7-22(13-19)12-18-21-6-10-25-18;2*3-2(4,5)1(6)7/h1-4,6,10H,5,7-9,11-15H2;2*(H,6,7).
What are the key properties of 10-[(4-fluorophenyl)methyl]-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)?
10-[(4-fluorophenyl)methyl]-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 589.53 g/mol, XLogP of 4.27, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[(4-fluorophenyl)methyl]-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118745802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).