2-[[(3S,3aS,7aR)-1-[(4-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid

C20H26F4N2O5 — CID 127021917

IUPAC2-[[(3S,3aS,7aR)-1-[(4-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)CO[C@H]1CN(Cc2ccc(F)cc2)[C@@H]2CCCO[C@H]12.O=C(O)C(F)(F)F
InChIInChI=1S/C18H25FN2O3.C2HF3O2/c1-20(2)17(22)12-24-16-11-21(15-4-3-9-23-18(15)16)10-13-5-7-14(19)8-6-13;3-2(4,5)1(6)7/h5-8,15-16,18H,3-4,9-12H2,1-2H3;(H,6,7)/t15-,16+,18+;/m1./s1
InChIKeyNXSFCEMTWFORCZ-ILOWUWAQSA-N
MW450.43 g/mol
LogP2.30
Rot. Bonds5

About 2-[[(3S,3aS,7aR)-1-[(4-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid

2-[[(3S,3aS,7aR)-1-[(4-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid (PubChem CID 127021917) has the molecular formula C20H26F4N2O5 and a molecular weight of 450.43 g/mol. Its IUPAC name is 2-[[(3S,3aS,7aR)-1-[(4-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[[(3S,3aS,7aR)-1-[(4-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
PubChem CID127021917
Molecular FormulaC20H26F4N2O5
Molecular Weight450.43 g/mol
Exact Mass450.18
IUPAC Name2-[[(3S,3aS,7aR)-1-[(4-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)CO[C@H]1CN(Cc2ccc(F)cc2)[C@@H]2CCCO[C@H]12.O=C(O)C(F)(F)F
InChIInChI=1S/C18H25FN2O3.C2HF3O2/c1-20(2)17(22)12-24-16-11-21(15-4-3-9-23-18(15)16)10-13-5-7-14(19)8-6-13;3-2(4,5)1(6)7/h5-8,15-16,18H,3-4,9-12H2,1-2H3;(H,6,7)/t15-,16+,18+;/m1./s1
InChIKeyNXSFCEMTWFORCZ-ILOWUWAQSA-N
XLogP2.30
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.43
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(4aR,7aS)-4-[(4-fluorophenyl)methyl]-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-4-oxobutanoic acid
CID 56775285
2-[[(3R,3aS,7aR)-1-[(2-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]oxy]-N,N-dimethylacetamide
CID 97366163
2-[[(3R,3aS,7aR)-1-benzyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]oxy]-N,N-dimethylacetamide
CID 97388286
2-[[(3S,3aS,7aR)-1-benzyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]oxy]-N,N-dimethylacetamide
CID 97461528
2-[[(3S,3aS,7aR)-1-[(4-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]oxy]-N,N-dimethylacetamide
CID 97461529
2-[[(3S,3aS,7aR)-1-[(3-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]oxy]-N,N-dimethylacetamide
CID 97461530
8-[(3-fluorophenyl)methyl]-N-(2-methoxyethyl)-N-methyl-1-oxa-8-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)
CID 118746816
(4aR,7aR)-4-[(3-fluorophenyl)methyl]-6-(oxolan-3-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;2,2,2-trifluoroacetic acid
CID 127021296
(3aR,6S,7aR)-4-[(4-fluorophenyl)methyl]-N,N-dimethyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid
CID 127021462
(4aS,7R,7aR)-4-[(4-fluorophenyl)methyl]-7-(2-pyrrolidin-1-ylethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
CID 127021514
[(3aR,5R,7aR)-1-[(4-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 127021575
2-[[(3S,3aS,7aR)-1-[(3-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
CID 127021737

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S,3aS,7aR)-1-[(4-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[[(3S,3aS,7aR)-1-[(4-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid (CID 127021917) is 2-[[(3S,3aS,7aR)-1-[(4-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[[(3S,3aS,7aR)-1-[(4-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[[(3S,3aS,7aR)-1-[(4-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid is CN(C)C(=O)CO[C@H]1CN(Cc2ccc(F)cc2)[C@@H]2CCCO[C@H]12.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[[(3S,3aS,7aR)-1-[(4-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
The InChIKey is NXSFCEMTWFORCZ-ILOWUWAQSA-N. The full InChI is InChI=1S/C18H25FN2O3.C2HF3O2/c1-20(2)17(22)12-24-16-11-21(15-4-3-9-23-18(15)16)10-13-5-7-14(19)8-6-13;3-2(4,5)1(6)7/h5-8,15-16,18H,3-4,9-12H2,1-2H3;(H,6,7)/t15-,16+,18+;/m1./s1.
What are the key properties of 2-[[(3S,3aS,7aR)-1-[(4-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
2-[[(3S,3aS,7aR)-1-[(4-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid has a molecular weight of 450.43 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S,3aS,7aR)-1-[(4-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127021917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).