2-[[9-[(4-fluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)

C24H28F7N3O4S — CID 118745804

IUPAC2-[[9-[(4-fluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
SMILESFc1ccc(CN2CCC3(CC2)CCN(Cc2nccs2)CC3)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H26FN3S.2C2HF3O2/c21-18-3-1-17(2-4-18)15-23-10-5-20(6-11-23)7-12-24(13-8-20)16-19-22-9-14-25-19;2*3-2(4,5)1(6)7/h1-4,9,14H,5-8,10-13,15-16H2;2*(H,6,7)
InChIKeyZBCASHGPVIMFMS-UHFFFAOYSA-N
MW587.56 g/mol
LogP5.43
Rot. Bonds4

About 2-[[9-[(4-fluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)

2-[[9-[(4-fluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118745804) has the molecular formula C24H28F7N3O4S and a molecular weight of 587.56 g/mol. Its IUPAC name is 2-[[9-[(4-fluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[[9-[(4-fluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
PubChem CID118745804
Molecular FormulaC24H28F7N3O4S
Molecular Weight587.56 g/mol
Exact Mass587.17
IUPAC Name2-[[9-[(4-fluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
SMILESFc1ccc(CN2CCC3(CC2)CCN(Cc2nccs2)CC3)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H26FN3S.2C2HF3O2/c21-18-3-1-17(2-4-18)15-23-10-5-20(6-11-23)7-12-24(13-8-20)16-19-22-9-14-25-19;2*3-2(4,5)1(6)7/h1-4,9,14H,5-8,10-13,15-16H2;2*(H,6,7)
InChIKeyZBCASHGPVIMFMS-UHFFFAOYSA-N
XLogP5.43
TPSA93.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.56
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[9-[(4-fluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

2-[[2-[(4-Fluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazole
CID 97370013
2-[[9-[(4-Fluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-1,3-thiazole
CID 97370612
1-Benzyl-8-(1,3-thiazol-2-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 118745438
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
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
2-[(2-Fluorophenyl)methyl]-3-methyl-9-(1,3-thiazole-2-carbonyl)-2,3,9-triazaspiro[5.5]undecan-1-one
CID 177944425
tert-butyl N-[(2,6-difluorophenyl)methyl]-N-(1,3-thiazol-2-ylmethyl)carbamate
CID 179044291
2-(3,4-Difluorobenzyl)-8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one
CID 70724137
2-(3,5-Difluorobenzyl)-8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one
CID 72879708
2-[[(5R)-2-[(3-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-9-yl]methyl]-1,3-thiazole
CID 97482872
2-[[(5S)-2-[(3-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-9-yl]methyl]-1,3-thiazole
CID 97482874
6-[(2,4-difluorophenyl)methyl]-N-methyl-N-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-amine
CID 128970564

Frequently Asked Questions

What is the IUPAC name of 2-[[9-[(4-fluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 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) is 2-[[9-[(4-fluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[[9-[(4-fluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[[9-[(4-fluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) is Fc1ccc(CN2CCC3(CC2)CCN(Cc2nccs2)CC3)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[[9-[(4-fluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is ZBCASHGPVIMFMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN3S.2C2HF3O2/c21-18-3-1-17(2-4-18)15-23-10-5-20(6-11-23)7-12-24(13-8-20)16-19-22-9-14-25-19;2*3-2(4,5)1(6)7/h1-4,9,14H,5-8,10-13,15-16H2;2*(H,6,7).
What are the key properties of 2-[[9-[(4-fluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
2-[[9-[(4-fluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 587.56 g/mol, XLogP of 5.43, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[9-[(4-fluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118745804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).