4-[[9-(cyclopropylmethyl)-6,6-difluoro-2,9-diazaspiro[4.5]decan-2-yl]methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)

C21H27F8N3O4S — CID 155856705

IUPAC4-[[9-(cyclopropylmethyl)-6,6-difluoro-2,9-diazaspiro[4.5]decan-2-yl]methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
SMILESCc1nc(CN2CCC3(C2)CN(CC2CC2)CCC3(F)F)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25F2N3S.2C2HF3O2/c1-13-20-15(10-23-13)9-22-6-4-16(12-22)11-21(8-14-2-3-14)7-5-17(16,18)19;2*3-2(4,5)1(6)7/h10,14H,2-9,11-12H2,1H3;2*(H,6,7)
InChIKeyXWIVKXPRBKTPEW-UHFFFAOYSA-N
MW569.52 g/mol
LogP4.66
Rot. Bonds4

About 4-[[9-(cyclopropylmethyl)-6,6-difluoro-2,9-diazaspiro[4.5]decan-2-yl]methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)

4-[[9-(cyclopropylmethyl)-6,6-difluoro-2,9-diazaspiro[4.5]decan-2-yl]methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155856705) has the molecular formula C21H27F8N3O4S and a molecular weight of 569.52 g/mol. Its IUPAC name is 4-[[9-(cyclopropylmethyl)-6,6-difluoro-2,9-diazaspiro[4.5]decan-2-yl]methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-[[9-(cyclopropylmethyl)-6,6-difluoro-2,9-diazaspiro[4.5]decan-2-yl]methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
PubChem CID155856705
Molecular FormulaC21H27F8N3O4S
Molecular Weight569.52 g/mol
Exact Mass569.16
IUPAC Name4-[[9-(cyclopropylmethyl)-6,6-difluoro-2,9-diazaspiro[4.5]decan-2-yl]methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
SMILESCc1nc(CN2CCC3(C2)CN(CC2CC2)CCC3(F)F)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25F2N3S.2C2HF3O2/c1-13-20-15(10-23-13)9-22-6-4-16(12-22)11-21(8-14-2-3-14)7-5-17(16,18)19;2*3-2(4,5)1(6)7/h10,14H,2-9,11-12H2,1H3;2*(H,6,7)
InChIKeyXWIVKXPRBKTPEW-UHFFFAOYSA-N
XLogP4.66
TPSA93.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.52
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[[9-(cyclopropylmethyl)-6,6-difluoro-2,9-diazaspiro[4.5]decan-2-yl]methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

4-[[8-Ethyl-3-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 118745718
4-[[8-(Cyclopropylmethyl)-3-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 118745720
cyclopropyl-[(5R)-10,10-difluoro-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.5]decan-7-yl]methanone
CID 97399361
cyclopropyl-[(5S)-10,10-difluoro-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.5]decan-7-yl]methanone
CID 97399362
4-[[(5S)-9-(cyclopropylmethyl)-6,6-difluoro-2,9-diazaspiro[4.5]decan-2-yl]methyl]-2-methyl-1,3-thiazole
CID 97502506
4-[[(5R)-9-(cyclopropylmethyl)-6,6-difluoro-2,9-diazaspiro[4.5]decan-2-yl]methyl]-2-methyl-1,3-thiazole
CID 97502507
Cyclopropyl-[10,10-difluoro-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.5]decan-7-yl]methanone
CID 131654281
4-[[9-(Cyclopropylmethyl)-6,6-difluoro-2,9-diazaspiro[4.5]decan-2-yl]methyl]-2-methyl-1,3-thiazole
CID 131662258
1-[10,10-Difluoro-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.5]decan-7-yl]-3-fluoropropan-1-one
CID 131691167
N-methyl-3-(3-methylpiperidin-1-yl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]propanamide;2,2,2-trifluoroacetic acid
CID 154891616
2-[[(4R,4aS,7aS)-6-ethyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]methyl]-4-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 155824579
4-[[8-(Cyclobutylmethyl)-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 155824950

Frequently Asked Questions

What is the IUPAC name of 4-[[9-(cyclopropylmethyl)-6,6-difluoro-2,9-diazaspiro[4.5]decan-2-yl]methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4-[[9-(cyclopropylmethyl)-6,6-difluoro-2,9-diazaspiro[4.5]decan-2-yl]methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) (CID 155856705) is 4-[[9-(cyclopropylmethyl)-6,6-difluoro-2,9-diazaspiro[4.5]decan-2-yl]methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-[[9-(cyclopropylmethyl)-6,6-difluoro-2,9-diazaspiro[4.5]decan-2-yl]methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-[[9-(cyclopropylmethyl)-6,6-difluoro-2,9-diazaspiro[4.5]decan-2-yl]methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) is Cc1nc(CN2CCC3(C2)CN(CC2CC2)CCC3(F)F)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[[9-(cyclopropylmethyl)-6,6-difluoro-2,9-diazaspiro[4.5]decan-2-yl]methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is XWIVKXPRBKTPEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F2N3S.2C2HF3O2/c1-13-20-15(10-23-13)9-22-6-4-16(12-22)11-21(8-14-2-3-14)7-5-17(16,18)19;2*3-2(4,5)1(6)7/h10,14H,2-9,11-12H2,1H3;2*(H,6,7).
What are the key properties of 4-[[9-(cyclopropylmethyl)-6,6-difluoro-2,9-diazaspiro[4.5]decan-2-yl]methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
4-[[9-(cyclopropylmethyl)-6,6-difluoro-2,9-diazaspiro[4.5]decan-2-yl]methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 569.52 g/mol, XLogP of 4.66, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[9-(cyclopropylmethyl)-6,6-difluoro-2,9-diazaspiro[4.5]decan-2-yl]methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155856705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).