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

C23H34F3N3O3S — CID 155866022

IUPAC1-(cyclohexylmethyl)-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)N3CC3CCCCC3)CC2)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H33N3OS.C2HF3O2/c1-17-22-14-19(26-17)16-23-12-5-9-21(11-13-23)10-8-20(25)24(21)15-18-6-3-2-4-7-18;3-2(4,5)1(6)7/h14,18H,2-13,15-16H2,1H3;(H,6,7)
InChIKeyUMIFMSRRZOTRJA-UHFFFAOYSA-N
MW489.60 g/mol
LogP5.01
Rot. Bonds4

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

1-(cyclohexylmethyl)-9-[(2-methyl-1,3-thiazol-5-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid (PubChem CID 155866022) has the molecular formula C23H34F3N3O3S and a molecular weight of 489.60 g/mol. Its IUPAC name is 1-(cyclohexylmethyl)-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-(cyclohexylmethyl)-9-[(2-methyl-1,3-thiazol-5-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid
PubChem CID155866022
Molecular FormulaC23H34F3N3O3S
Molecular Weight489.60 g/mol
Exact Mass489.23
IUPAC Name1-(cyclohexylmethyl)-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)N3CC3CCCCC3)CC2)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H33N3OS.C2HF3O2/c1-17-22-14-19(26-17)16-23-12-5-9-21(11-13-23)10-8-20(25)24(21)15-18-6-3-2-4-7-18;3-2(4,5)1(6)7/h14,18H,2-13,15-16H2,1H3;(H,6,7)
InChIKeyUMIFMSRRZOTRJA-UHFFFAOYSA-N
XLogP5.01
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.60
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(cyclohexylmethyl)-9-(2,3-dihydro-1H-inden-5-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid
CID 155868118
1,9-bis(cyclohexylmethyl)-1,9-diazaspiro[4.6]undecan-2-one
CID 131681470
9-(cyclopropylmethyl)-1-(pyridin-4-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;bis(2,2,2-trifluoroacetic acid)
CID 155847690
1-(cyclohexylmethyl)-9-[(4-methoxyphenyl)methyl]-1,9-diazaspiro[4.6]undecan-2-one
CID 131681505
1-(cyclopropylmethyl)-8-[(5-methylthiophen-2-yl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155845145
1-(pyridin-4-ylmethyl)-9-(thiophen-2-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;bis(2,2,2-trifluoroacetic acid)
CID 155825671
(5R)-1-(cyclopropylmethyl)-9-[(3-methylimidazol-4-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one
CID 97485001
9-(oxolan-3-ylmethyl)-1-(pyridin-3-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;bis(2,2,2-trifluoroacetic acid)
CID 155838750
1-benzyl-8-(oxan-4-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 155829263
9-(2,3-dihydro-1H-inden-5-ylmethyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid
CID 155864716
8-(oxan-4-ylmethyl)-1-(pyridin-4-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)
CID 155864093
1-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-(trifluoromethyl)piperidin-4-ol
CID 113339911

Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexylmethyl)-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-(cyclohexylmethyl)-9-[(2-methyl-1,3-thiazol-5-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid (CID 155866022) is 1-(cyclohexylmethyl)-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-(cyclohexylmethyl)-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-(cyclohexylmethyl)-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)N3CC3CCCCC3)CC2)s1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(cyclohexylmethyl)-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 UMIFMSRRZOTRJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3OS.C2HF3O2/c1-17-22-14-19(26-17)16-23-12-5-9-21(11-13-23)10-8-20(25)24(21)15-18-6-3-2-4-7-18;3-2(4,5)1(6)7/h14,18H,2-13,15-16H2,1H3;(H,6,7).
What are the key properties of 1-(cyclohexylmethyl)-9-[(2-methyl-1,3-thiazol-5-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid?
1-(cyclohexylmethyl)-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 489.60 g/mol, XLogP of 5.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexylmethyl)-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 155866022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).