9-[(3,3-difluorocyclobutyl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid

C21H28F5N3O3S — CID 155868351

IUPAC9-[(3,3-difluorocyclobutyl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid
SMILESCc1nc(CN2C(=O)CCC23CCCN(CC2CC(F)(F)C2)CC3)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H27F2N3OS.C2HF3O2/c1-14-22-16(13-26-14)12-24-17(25)3-5-18(24)4-2-7-23(8-6-18)11-15-9-19(20,21)10-15;3-2(4,5)1(6)7/h13,15H,2-12H2,1H3;(H,6,7)
InChIKeyZWCBJSXOCYOGAQ-UHFFFAOYSA-N
MW497.53 g/mol
LogP4.48
Rot. Bonds4

About 9-[(3,3-difluorocyclobutyl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid

9-[(3,3-difluorocyclobutyl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid (PubChem CID 155868351) has the molecular formula C21H28F5N3O3S and a molecular weight of 497.53 g/mol. Its IUPAC name is 9-[(3,3-difluorocyclobutyl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name9-[(3,3-difluorocyclobutyl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid
PubChem CID155868351
Molecular FormulaC21H28F5N3O3S
Molecular Weight497.53 g/mol
Exact Mass497.18
IUPAC Name9-[(3,3-difluorocyclobutyl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid
SMILESCc1nc(CN2C(=O)CCC23CCCN(CC2CC(F)(F)C2)CC3)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H27F2N3OS.C2HF3O2/c1-14-22-16(13-26-14)12-24-17(25)3-5-18(24)4-2-7-23(8-6-18)11-15-9-19(20,21)10-15;3-2(4,5)1(6)7/h13,15H,2-12H2,1H3;(H,6,7)
InChIKeyZWCBJSXOCYOGAQ-UHFFFAOYSA-N
XLogP4.48
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.53
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 9-[(3,3-difluorocyclobutyl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

2-Cyclopentyl-1-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]ethanone
CID 56812935
8-(2-Methoxyethyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)
CID 118745980
(5R)-9-[(3,3-difluorocyclobutyl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one
CID 129546585
(5S)-9-[(3,3-difluorocyclobutyl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one
CID 129546586
9-[(3,3-Difluorocyclobutyl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one
CID 131678857
2-(3,3-Difluorocyclobutyl)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]ethanone
CID 154759958
(3aR,7aR)-1-(cyclopentylmethyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
CID 155825343
9-[(2-Methyl-1,3-thiazol-4-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid
CID 155833871
1-[1-[(2-Methyl-1,3-thiazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155834789
9-[(2-Methyl-1,3-thiazol-4-yl)methyl]-2-prop-2-enyl-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 155854358
8-(2-Methylpropylamino)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-azaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)
CID 155854537
8-Methylsulfonyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 155854844

Frequently Asked Questions

What is the IUPAC name of 9-[(3,3-difluorocyclobutyl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 9-[(3,3-difluorocyclobutyl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid (CID 155868351) is 9-[(3,3-difluorocyclobutyl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 9-[(3,3-difluorocyclobutyl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 9-[(3,3-difluorocyclobutyl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid is Cc1nc(CN2C(=O)CCC23CCCN(CC2CC(F)(F)C2)CC3)cs1.O=C(O)C(F)(F)F.
What is the InChIKey of 9-[(3,3-difluorocyclobutyl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is ZWCBJSXOCYOGAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F2N3OS.C2HF3O2/c1-14-22-16(13-26-14)12-24-17(25)3-5-18(24)4-2-7-23(8-6-18)11-15-9-19(20,21)10-15;3-2(4,5)1(6)7/h13,15H,2-12H2,1H3;(H,6,7).
What are the key properties of 9-[(3,3-difluorocyclobutyl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid?
9-[(3,3-difluorocyclobutyl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 497.53 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(3,3-difluorocyclobutyl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155868351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).