1-[(4R,5S)-2,4-dimethyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid

C20H27F3N2O4 — CID 127021402

IUPAC1-[(4R,5S)-2,4-dimethyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid
SMILESC[C@H]1CN(C)C[C@@]12COCCN(C(=O)Cc1ccccc1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N2O2.C2HF3O2/c1-15-11-19(2)12-18(15)13-20(8-9-22-14-18)17(21)10-16-6-4-3-5-7-16;3-2(4,5)1(6)7/h3-7,15H,8-14H2,1-2H3;(H,6,7)/t15-,18+;/m0./s1
InChIKeyDCPOHHSCKIOZML-QVNYQEOOSA-N
MW416.44 g/mol
LogP2.29
Rot. Bonds2

About 1-[(4R,5S)-2,4-dimethyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid

1-[(4R,5S)-2,4-dimethyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid (PubChem CID 127021402) has the molecular formula C20H27F3N2O4 and a molecular weight of 416.44 g/mol. Its IUPAC name is 1-[(4R,5S)-2,4-dimethyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[(4R,5S)-2,4-dimethyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid
PubChem CID127021402
Molecular FormulaC20H27F3N2O4
Molecular Weight416.44 g/mol
Exact Mass416.19
IUPAC Name1-[(4R,5S)-2,4-dimethyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid
SMILESC[C@H]1CN(C)C[C@@]12COCCN(C(=O)Cc1ccccc1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N2O2.C2HF3O2/c1-15-11-19(2)12-18(15)13-20(8-9-22-14-18)17(21)10-16-6-4-3-5-7-16;3-2(4,5)1(6)7/h3-7,15H,8-14H2,1-2H3;(H,6,7)/t15-,18+;/m0./s1
InChIKeyDCPOHHSCKIOZML-QVNYQEOOSA-N
XLogP2.29
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(4R,5S)-2,4-dimethyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(4R,5S)-2,4-dimethyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[(4R,5S)-2,4-dimethyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid (CID 127021402) is 1-[(4R,5S)-2,4-dimethyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[(4R,5S)-2,4-dimethyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[(4R,5S)-2,4-dimethyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid is C[C@H]1CN(C)C[C@@]12COCCN(C(=O)Cc1ccccc1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(4R,5S)-2,4-dimethyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid?
The InChIKey is DCPOHHSCKIOZML-QVNYQEOOSA-N. The full InChI is InChI=1S/C18H26N2O2.C2HF3O2/c1-15-11-19(2)12-18(15)13-20(8-9-22-14-18)17(21)10-16-6-4-3-5-7-16;3-2(4,5)1(6)7/h3-7,15H,8-14H2,1-2H3;(H,6,7)/t15-,18+;/m0./s1.
What are the key properties of 1-[(4R,5S)-2,4-dimethyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid?
1-[(4R,5S)-2,4-dimethyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid has a molecular weight of 416.44 g/mol, XLogP of 2.29, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R,5S)-2,4-dimethyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127021402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).