1-(2-fluoroethyl)-9-[(2-methyl-1,3-thiazol-5-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid

C18H25F4N3O3S — CID 155851843

IUPAC1-(2-fluoroethyl)-9-[(2-methyl-1,3-thiazol-5-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid
SMILESCc1ncc(CN2CCCC3(CCC(=O)N3CCF)CC2)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24FN3OS.C2HF3O2/c1-13-18-11-14(22-13)12-19-8-2-4-16(6-9-19)5-3-15(21)20(16)10-7-17;3-2(4,5)1(6)7/h11H,2-10,12H2,1H3;(H,6,7)
InChIKeyJLAGLWZGHSZMQL-UHFFFAOYSA-N
MW439.48 g/mol
LogP3.40
Rot. Bonds4

About 1-(2-fluoroethyl)-9-[(2-methyl-1,3-thiazol-5-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid

1-(2-fluoroethyl)-9-[(2-methyl-1,3-thiazol-5-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid (PubChem CID 155851843) has the molecular formula C18H25F4N3O3S and a molecular weight of 439.48 g/mol. Its IUPAC name is 1-(2-fluoroethyl)-9-[(2-methyl-1,3-thiazol-5-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(2-fluoroethyl)-9-[(2-methyl-1,3-thiazol-5-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid
PubChem CID155851843
Molecular FormulaC18H25F4N3O3S
Molecular Weight439.48 g/mol
Exact Mass439.16
IUPAC Name1-(2-fluoroethyl)-9-[(2-methyl-1,3-thiazol-5-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid
SMILESCc1ncc(CN2CCCC3(CCC(=O)N3CCF)CC2)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24FN3OS.C2HF3O2/c1-13-18-11-14(22-13)12-19-8-2-4-16(6-9-19)5-3-15(21)20(16)10-7-17;3-2(4,5)1(6)7/h11H,2-10,12H2,1H3;(H,6,7)
InChIKeyJLAGLWZGHSZMQL-UHFFFAOYSA-N
XLogP3.40
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.48
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoroethyl)-9-[(2-methyl-1,3-thiazol-5-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(2-fluoroethyl)-9-[(2-methyl-1,3-thiazol-5-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid (CID 155851843) is 1-(2-fluoroethyl)-9-[(2-methyl-1,3-thiazol-5-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(2-fluoroethyl)-9-[(2-methyl-1,3-thiazol-5-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(2-fluoroethyl)-9-[(2-methyl-1,3-thiazol-5-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid is Cc1ncc(CN2CCCC3(CCC(=O)N3CCF)CC2)s1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(2-fluoroethyl)-9-[(2-methyl-1,3-thiazol-5-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is JLAGLWZGHSZMQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24FN3OS.C2HF3O2/c1-13-18-11-14(22-13)12-19-8-2-4-16(6-9-19)5-3-15(21)20(16)10-7-17;3-2(4,5)1(6)7/h11H,2-10,12H2,1H3;(H,6,7).
What are the key properties of 1-(2-fluoroethyl)-9-[(2-methyl-1,3-thiazol-5-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid?
1-(2-fluoroethyl)-9-[(2-methyl-1,3-thiazol-5-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 439.48 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoroethyl)-9-[(2-methyl-1,3-thiazol-5-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155851843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).