N-methyl-2-[9-(2-phenylethyl)-4-oxa-1,9-diazaspiro[5.5]undecan-1-yl]acetamide;bis(2,2,2-trifluoroacetic acid)

C23H31F6N3O6 — CID 118746777

IUPACN-methyl-2-[9-(2-phenylethyl)-4-oxa-1,9-diazaspiro[5.5]undecan-1-yl]acetamide;bis(2,2,2-trifluoroacetic acid)
SMILESCNC(=O)CN1CCOCC12CCN(CCc1ccccc1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H29N3O2.2C2HF3O2/c1-20-18(23)15-22-13-14-24-16-19(22)8-11-21(12-9-19)10-7-17-5-3-2-4-6-17;2*3-2(4,5)1(6)7/h2-6H,7-16H2,1H3,(H,20,23);2*(H,6,7)
InChIKeyLLRMNCVHFGUCLI-UHFFFAOYSA-N
MW559.50 g/mol
LogP2.41
Rot. Bonds5

About N-methyl-2-[9-(2-phenylethyl)-4-oxa-1,9-diazaspiro[5.5]undecan-1-yl]acetamide;bis(2,2,2-trifluoroacetic acid)

N-methyl-2-[9-(2-phenylethyl)-4-oxa-1,9-diazaspiro[5.5]undecan-1-yl]acetamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118746777) has the molecular formula C23H31F6N3O6 and a molecular weight of 559.50 g/mol. Its IUPAC name is N-methyl-2-[9-(2-phenylethyl)-4-oxa-1,9-diazaspiro[5.5]undecan-1-yl]acetamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-methyl-2-[9-(2-phenylethyl)-4-oxa-1,9-diazaspiro[5.5]undecan-1-yl]acetamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID118746777
Molecular FormulaC23H31F6N3O6
Molecular Weight559.50 g/mol
Exact Mass559.21
IUPAC NameN-methyl-2-[9-(2-phenylethyl)-4-oxa-1,9-diazaspiro[5.5]undecan-1-yl]acetamide;bis(2,2,2-trifluoroacetic acid)
SMILESCNC(=O)CN1CCOCC12CCN(CCc1ccccc1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H29N3O2.2C2HF3O2/c1-20-18(23)15-22-13-14-24-16-19(22)8-11-21(12-9-19)10-7-17-5-3-2-4-6-17;2*3-2(4,5)1(6)7/h2-6H,7-16H2,1H3,(H,20,23);2*(H,6,7)
InChIKeyLLRMNCVHFGUCLI-UHFFFAOYSA-N
XLogP2.41
TPSA119.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.50
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[9-(2-phenylethyl)-4-oxa-1,9-diazaspiro[5.5]undecan-1-yl]acetamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-methyl-2-[9-(2-phenylethyl)-4-oxa-1,9-diazaspiro[5.5]undecan-1-yl]acetamide;bis(2,2,2-trifluoroacetic acid) (CID 118746777) is N-methyl-2-[9-(2-phenylethyl)-4-oxa-1,9-diazaspiro[5.5]undecan-1-yl]acetamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-methyl-2-[9-(2-phenylethyl)-4-oxa-1,9-diazaspiro[5.5]undecan-1-yl]acetamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-methyl-2-[9-(2-phenylethyl)-4-oxa-1,9-diazaspiro[5.5]undecan-1-yl]acetamide;bis(2,2,2-trifluoroacetic acid) is CNC(=O)CN1CCOCC12CCN(CCc1ccccc1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N-methyl-2-[9-(2-phenylethyl)-4-oxa-1,9-diazaspiro[5.5]undecan-1-yl]acetamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is LLRMNCVHFGUCLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O2.2C2HF3O2/c1-20-18(23)15-22-13-14-24-16-19(22)8-11-21(12-9-19)10-7-17-5-3-2-4-6-17;2*3-2(4,5)1(6)7/h2-6H,7-16H2,1H3,(H,20,23);2*(H,6,7).
What are the key properties of N-methyl-2-[9-(2-phenylethyl)-4-oxa-1,9-diazaspiro[5.5]undecan-1-yl]acetamide;bis(2,2,2-trifluoroacetic acid)?
N-methyl-2-[9-(2-phenylethyl)-4-oxa-1,9-diazaspiro[5.5]undecan-1-yl]acetamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 559.50 g/mol, XLogP of 2.41, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[9-(2-phenylethyl)-4-oxa-1,9-diazaspiro[5.5]undecan-1-yl]acetamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118746777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).