(3R,3aS,7aR)-3-(dimethylamino)-N-[(3-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carboxamide;2,2,2-trifluoroacetic acid

C19H25F4N3O4 — CID 155826901

IUPAC(3R,3aS,7aR)-3-(dimethylamino)-N-[(3-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN(C)[C@@H]1CN(C(=O)NCc2cccc(F)c2)[C@@H]2CCCO[C@H]12.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24FN3O2.C2HF3O2/c1-20(2)15-11-21(14-7-4-8-23-16(14)15)17(22)19-10-12-5-3-6-13(18)9-12;3-2(4,5)1(6)7/h3,5-6,9,14-16H,4,7-8,10-11H2,1-2H3,(H,19,22);(H,6,7)/t14-,15-,16+;/m1./s1
InChIKeyGNEQVRHBFIPNIO-IFKKJYDISA-N
MW435.42 g/mol
LogP2.46
Rot. Bonds3

About (3R,3aS,7aR)-3-(dimethylamino)-N-[(3-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carboxamide;2,2,2-trifluoroacetic acid

(3R,3aS,7aR)-3-(dimethylamino)-N-[(3-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155826901) has the molecular formula C19H25F4N3O4 and a molecular weight of 435.42 g/mol. Its IUPAC name is (3R,3aS,7aR)-3-(dimethylamino)-N-[(3-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3R,3aS,7aR)-3-(dimethylamino)-N-[(3-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155826901
Molecular FormulaC19H25F4N3O4
Molecular Weight435.42 g/mol
Exact Mass435.18
IUPAC Name(3R,3aS,7aR)-3-(dimethylamino)-N-[(3-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN(C)[C@@H]1CN(C(=O)NCc2cccc(F)c2)[C@@H]2CCCO[C@H]12.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24FN3O2.C2HF3O2/c1-20(2)15-11-21(14-7-4-8-23-16(14)15)17(22)19-10-12-5-3-6-13(18)9-12;3-2(4,5)1(6)7/h3,5-6,9,14-16H,4,7-8,10-11H2,1-2H3,(H,19,22);(H,6,7)/t14-,15-,16+;/m1./s1
InChIKeyGNEQVRHBFIPNIO-IFKKJYDISA-N
XLogP2.46
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.42
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3R,3aS,7aR)-3-(dimethylamino)-N-[(3-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

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
(3S,3aR,7aS)-1-[(3-fluorophenyl)methyl]-3-morpholin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 155831158
(3R,3aR,7aR)-1-(3-fluorophenyl)sulfonyl-N,N-dimethyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine
CID 97460283
(3R,3aS,7aR)-N-benzyl-3-(2-oxopyrrolidin-1-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carboxamide
CID 97460307
(3R,3aS,7aR)-N,N-dimethyl-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine;bis(2,2,2-trifluoroacetic acid)
CID 155861107
1-[(3-fluorophenyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 61195010
(2S,3S)-N-[(3-fluorophenyl)methyl]-3-hydroxy-2-(pyridin-4-ylmethyl)pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid
CID 155832353
3-[(3S,3aR,7aR)-1-[(3-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,1-dimethylurea
CID 97461325
1-N-[(3-fluorophenyl)methyl]piperidine-1,4-dicarboxamide
CID 47027642
(4aS,8R,8aS)-6-(furan-2-ylmethyl)-N,N-dimethyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;bis(2,2,2-trifluoroacetic acid)
CID 127023604
N-[(3-fluorophenyl)methyl]-6-(methoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboxamide
CID 134074411
N-[(3-fluorophenyl)methyl]-2-(2-hydroxyethyl)piperidine-1-carboxamide
CID 108898597

Frequently Asked Questions

What is the IUPAC name of (3R,3aS,7aR)-3-(dimethylamino)-N-[(3-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (3R,3aS,7aR)-3-(dimethylamino)-N-[(3-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carboxamide;2,2,2-trifluoroacetic acid (CID 155826901) is (3R,3aS,7aR)-3-(dimethylamino)-N-[(3-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3R,3aS,7aR)-3-(dimethylamino)-N-[(3-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3R,3aS,7aR)-3-(dimethylamino)-N-[(3-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carboxamide;2,2,2-trifluoroacetic acid is CN(C)[C@@H]1CN(C(=O)NCc2cccc(F)c2)[C@@H]2CCCO[C@H]12.O=C(O)C(F)(F)F.
What is the InChIKey of (3R,3aS,7aR)-3-(dimethylamino)-N-[(3-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is GNEQVRHBFIPNIO-IFKKJYDISA-N. The full InChI is InChI=1S/C17H24FN3O2.C2HF3O2/c1-20(2)15-11-21(14-7-4-8-23-16(14)15)17(22)19-10-12-5-3-6-13(18)9-12;3-2(4,5)1(6)7/h3,5-6,9,14-16H,4,7-8,10-11H2,1-2H3,(H,19,22);(H,6,7)/t14-,15-,16+;/m1./s1.
What are the key properties of (3R,3aS,7aR)-3-(dimethylamino)-N-[(3-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carboxamide;2,2,2-trifluoroacetic acid?
(3R,3aS,7aR)-3-(dimethylamino)-N-[(3-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 435.42 g/mol, XLogP of 2.46, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,7aR)-3-(dimethylamino)-N-[(3-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155826901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).