N-methyl-2-[2-[(1-methylimidazol-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-9-yl]acetamide;bis(2,2,2-trifluoroacetic acid)

C21H31F6N5O5 — CID 155850673

IUPACN-methyl-2-[2-[(1-methylimidazol-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-9-yl]acetamide;bis(2,2,2-trifluoroacetic acid)
SMILESCNC(=O)CN1CCC2(CCCN(Cc3nccn3C)C2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H29N5O.2C2HF3O2/c1-18-16(23)13-21-9-5-17(6-10-21)4-3-8-22(14-17)12-15-19-7-11-20(15)2;2*3-2(4,5)1(6)7/h7,11H,3-6,8-10,12-14H2,1-2H3,(H,18,23);2*(H,6,7)
InChIKeyKDNAAQDCKXXJRL-UHFFFAOYSA-N
MW547.50 g/mol
LogP2.11
Rot. Bonds4

About N-methyl-2-[2-[(1-methylimidazol-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-9-yl]acetamide;bis(2,2,2-trifluoroacetic acid)

N-methyl-2-[2-[(1-methylimidazol-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-9-yl]acetamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155850673) has the molecular formula C21H31F6N5O5 and a molecular weight of 547.50 g/mol. Its IUPAC name is N-methyl-2-[2-[(1-methylimidazol-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-9-yl]acetamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-methyl-2-[2-[(1-methylimidazol-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-9-yl]acetamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID155850673
Molecular FormulaC21H31F6N5O5
Molecular Weight547.50 g/mol
Exact Mass547.22
IUPAC NameN-methyl-2-[2-[(1-methylimidazol-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-9-yl]acetamide;bis(2,2,2-trifluoroacetic acid)
SMILESCNC(=O)CN1CCC2(CCCN(Cc3nccn3C)C2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H29N5O.2C2HF3O2/c1-18-16(23)13-21-9-5-17(6-10-21)4-3-8-22(14-17)12-15-19-7-11-20(15)2;2*3-2(4,5)1(6)7/h7,11H,3-6,8-10,12-14H2,1-2H3,(H,18,23);2*(H,6,7)
InChIKeyKDNAAQDCKXXJRL-UHFFFAOYSA-N
XLogP2.11
TPSA128.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.50
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[2-[(1-methylimidazol-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-9-yl]acetamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-methyl-2-[2-[(1-methylimidazol-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-9-yl]acetamide;bis(2,2,2-trifluoroacetic acid) (CID 155850673) is N-methyl-2-[2-[(1-methylimidazol-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-9-yl]acetamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-methyl-2-[2-[(1-methylimidazol-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-9-yl]acetamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-methyl-2-[2-[(1-methylimidazol-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-9-yl]acetamide;bis(2,2,2-trifluoroacetic acid) is CNC(=O)CN1CCC2(CCCN(Cc3nccn3C)C2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N-methyl-2-[2-[(1-methylimidazol-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-9-yl]acetamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is KDNAAQDCKXXJRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5O.2C2HF3O2/c1-18-16(23)13-21-9-5-17(6-10-21)4-3-8-22(14-17)12-15-19-7-11-20(15)2;2*3-2(4,5)1(6)7/h7,11H,3-6,8-10,12-14H2,1-2H3,(H,18,23);2*(H,6,7).
What are the key properties of N-methyl-2-[2-[(1-methylimidazol-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-9-yl]acetamide;bis(2,2,2-trifluoroacetic acid)?
N-methyl-2-[2-[(1-methylimidazol-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-9-yl]acetamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 547.50 g/mol, XLogP of 2.11, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[2-[(1-methylimidazol-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-9-yl]acetamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155850673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).