2-[2-(1H-imidazol-5-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]-N-methylacetamide;bis(2,2,2-trifluoroacetic acid)

C20H29F6N5O5 — CID 155833690

IUPAC2-[2-(1H-imidazol-5-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]-N-methylacetamide;bis(2,2,2-trifluoroacetic acid)
SMILESCNC(=O)CN1CCC2(CCCN(Cc3cnc[nH]3)C2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H27N5O.2C2HF3O2/c1-17-15(22)11-20-7-4-16(5-8-20)3-2-6-21(12-16)10-14-9-18-13-19-14;2*3-2(4,5)1(6)7/h9,13H,2-8,10-12H2,1H3,(H,17,22)(H,18,19);2*(H,6,7)
InChIKeyMQGVSIFGSPIRBJ-UHFFFAOYSA-N
MW533.47 g/mol
LogP2.10
Rot. Bonds4

About 2-[2-(1H-imidazol-5-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]-N-methylacetamide;bis(2,2,2-trifluoroacetic acid)

2-[2-(1H-imidazol-5-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]-N-methylacetamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155833690) has the molecular formula C20H29F6N5O5 and a molecular weight of 533.47 g/mol. Its IUPAC name is 2-[2-(1H-imidazol-5-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]-N-methylacetamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[2-(1H-imidazol-5-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]-N-methylacetamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID155833690
Molecular FormulaC20H29F6N5O5
Molecular Weight533.47 g/mol
Exact Mass533.21
IUPAC Name2-[2-(1H-imidazol-5-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]-N-methylacetamide;bis(2,2,2-trifluoroacetic acid)
SMILESCNC(=O)CN1CCC2(CCCN(Cc3cnc[nH]3)C2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H27N5O.2C2HF3O2/c1-17-15(22)11-20-7-4-16(5-8-20)3-2-6-21(12-16)10-14-9-18-13-19-14;2*3-2(4,5)1(6)7/h9,13H,2-8,10-12H2,1H3,(H,17,22)(H,18,19);2*(H,6,7)
InChIKeyMQGVSIFGSPIRBJ-UHFFFAOYSA-N
XLogP2.10
TPSA138.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.47
LogP ≤ 52.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(9-Methyl-2,9-diazaspiro[5.5]undecan-2-yl)-(3-methylimidazol-4-yl)methanone;2,2,2-trifluoroacetic acid
CID 118742580
(10,10-difluoro-2-pyrazin-2-yl-2,7-diazaspiro[4.5]decan-7-yl)-(1H-imidazol-5-yl)methanone;2,2,2-trifluoroacetic acid
CID 118742702
N-[2-oxo-2-[2-(piperidin-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]ethyl]acetamide;2,2,2-trifluoroacetic acid
CID 118743520
2-[8-(1H-imidazol-5-ylmethyl)-1,8-diazaspiro[4.5]decan-1-yl]-N-methylacetamide;bis(2,2,2-trifluoroacetic acid)
CID 118746220
N-[2-[2-[(4-methylpiperazin-1-yl)methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2-oxoethyl]acetamide;bis(2,2,2-trifluoroacetic acid)
CID 118746397
1,1,1,4,4,4-hexafluorobutane-2,3-dione;1-[1-(1H-imidazol-5-ylmethyl)-1,4-diazaspiro[5.5]undecan-4-yl]ethanone
CID 90857067
5-methyl-N-(1-propylpiperidin-4-yl)-1H-imidazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 154891150
4-[[1-[1-[(2-methyl-1H-imidazol-5-yl)methyl]piperidin-4-yl]triazol-4-yl]methyl]piperazin-2-one;bis(2,2,2-trifluoroacetic acid)
CID 154924581
2-[9-(1H-imidazol-5-ylmethyl)-4-oxa-1,9-diazaspiro[5.5]undecan-1-yl]-N-methylacetamide;bis(2,2,2-trifluoroacetic acid)
CID 155835570
2-(2-methoxyethyl)-9-[(2-methyl-1H-imidazol-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-1-one;2,2,2-trifluoroacetic acid
CID 155840062
2-(4-tert-butylpiperidin-1-yl)-N-[(2-ethyl-1H-imidazol-5-yl)methyl]-N-piperidin-4-ylacetamide
CID 68177763
N-{2-[1-(1H-Imidazol-4-ylmethyl)piperidin-3-YL]ethyl}-2,2-dimethylpropanamide
CID 56722853

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1H-imidazol-5-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]-N-methylacetamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[2-(1H-imidazol-5-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]-N-methylacetamide;bis(2,2,2-trifluoroacetic acid) (CID 155833690) is 2-[2-(1H-imidazol-5-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]-N-methylacetamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[2-(1H-imidazol-5-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]-N-methylacetamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[2-(1H-imidazol-5-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]-N-methylacetamide;bis(2,2,2-trifluoroacetic acid) is CNC(=O)CN1CCC2(CCCN(Cc3cnc[nH]3)C2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[2-(1H-imidazol-5-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]-N-methylacetamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is MQGVSIFGSPIRBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5O.2C2HF3O2/c1-17-15(22)11-20-7-4-16(5-8-20)3-2-6-21(12-16)10-14-9-18-13-19-14;2*3-2(4,5)1(6)7/h9,13H,2-8,10-12H2,1H3,(H,17,22)(H,18,19);2*(H,6,7).
What are the key properties of 2-[2-(1H-imidazol-5-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]-N-methylacetamide;bis(2,2,2-trifluoroacetic acid)?
2-[2-(1H-imidazol-5-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]-N-methylacetamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 533.47 g/mol, XLogP of 2.10, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1H-imidazol-5-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]-N-methylacetamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155833690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).