(1S,4S)-2-[(3-methoxyphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptane;bis(2,2,2-trifluoroacetic acid)

C17H20F6N2O5 — CID 76853699

IUPAC(1S,4S)-2-[(3-methoxyphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptane;bis(2,2,2-trifluoroacetic acid)
SMILESCOc1cccc(CN2C[C@@H]3C[C@H]2CN3)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C13H18N2O.2C2HF3O2/c1-16-13-4-2-3-10(5-13)8-15-9-11-6-12(15)7-14-11;2*3-2(4,5)1(6)7/h2-5,11-12,14H,6-9H2,1H3;2*(H,6,7)/t11-,12-;;/m0../s1
InChIKeyPWQIROBYHTWXPZ-AQEKLAMFSA-N
MW446.34 g/mol
LogP2.51
Rot. Bonds3

About (1S,4S)-2-[(3-methoxyphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptane;bis(2,2,2-trifluoroacetic acid)

(1S,4S)-2-[(3-methoxyphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 76853699) has the molecular formula C17H20F6N2O5 and a molecular weight of 446.34 g/mol. Its IUPAC name is (1S,4S)-2-[(3-methoxyphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(1S,4S)-2-[(3-methoxyphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptane;bis(2,2,2-trifluoroacetic acid)
PubChem CID76853699
Molecular FormulaC17H20F6N2O5
Molecular Weight446.34 g/mol
Exact Mass446.13
IUPAC Name(1S,4S)-2-[(3-methoxyphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptane;bis(2,2,2-trifluoroacetic acid)
SMILESCOc1cccc(CN2C[C@@H]3C[C@H]2CN3)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C13H18N2O.2C2HF3O2/c1-16-13-4-2-3-10(5-13)8-15-9-11-6-12(15)7-14-11;2*3-2(4,5)1(6)7/h2-5,11-12,14H,6-9H2,1H3;2*(H,6,7)/t11-,12-;;/m0../s1
InChIKeyPWQIROBYHTWXPZ-AQEKLAMFSA-N
XLogP2.51
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.34
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (1S,4S)-2-[(3-methoxyphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptane;bis(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

Related Compounds

(1S,4S)-2-[(3-chlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptane;bis(2,2,2-trifluoroacetic acid)
CID 76853698
bis(2,2,2-trifluoroacetic acid);(1S,4S)-2-[[4-(trifluoromethyl)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane
CID 76853708
(1S,4S)-2-benzyl-2,5-diazabicyclo[2.2.1]heptane;hydrobromide
CID 141204982
2-[[4-(trifluoromethoxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane
CID 22047689
(1R,4S)-2-[[4-(trifluoromethyl)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane
CID 98080628
1,1,1-trifluoro-3-(3-methoxyphenyl)propan-2-one
CID 24726859
2-[1-[(3-methoxyphenyl)methyl]pyrrolidin-2-yl]acetic acid
CID 61369953
3-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide;tetrakis(2,2,2-trifluoroacetic acid)
CID 11564270
4-[(3-methoxyphenyl)methyl]thiomorpholine-3-carboxylic acid
CID 82906012
4-ethyl-1-[(3-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 114431427
1-[(3-methoxyphenyl)methyl]-5-methyl-2-propan-2-ylpiperazine
CID 64844307
(3aR,8aR)-6-[(3-methoxyphenyl)methyl]-2-[(4-methoxyphenyl)methyl]-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide;2,2,2-trifluoroacetic acid
CID 155855177

Frequently Asked Questions

What is the IUPAC name of (1S,4S)-2-[(3-methoxyphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (1S,4S)-2-[(3-methoxyphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptane;bis(2,2,2-trifluoroacetic acid) (CID 76853699) is (1S,4S)-2-[(3-methoxyphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (1S,4S)-2-[(3-methoxyphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (1S,4S)-2-[(3-methoxyphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptane;bis(2,2,2-trifluoroacetic acid) is COc1cccc(CN2C[C@@H]3C[C@H]2CN3)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (1S,4S)-2-[(3-methoxyphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is PWQIROBYHTWXPZ-AQEKLAMFSA-N. The full InChI is InChI=1S/C13H18N2O.2C2HF3O2/c1-16-13-4-2-3-10(5-13)8-15-9-11-6-12(15)7-14-11;2*3-2(4,5)1(6)7/h2-5,11-12,14H,6-9H2,1H3;2*(H,6,7)/t11-,12-;;/m0../s1.
What are the key properties of (1S,4S)-2-[(3-methoxyphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptane;bis(2,2,2-trifluoroacetic acid)?
(1S,4S)-2-[(3-methoxyphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 446.34 g/mol, XLogP of 2.51, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-2-[(3-methoxyphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 76853699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).