N-[(3R,3aR,7aR)-1-(oxolan-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid

C19H27F3N4O5 — CID 155836865

IUPACN-[(3R,3aR,7aR)-1-(oxolan-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCn1ccnc1C(=O)N[C@@H]1CN(CC2CCOC2)[C@@H]2CCCO[C@@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N4O3.C2HF3O2/c1-20-6-5-18-16(20)17(22)19-13-10-21(9-12-4-8-23-11-12)14-3-2-7-24-15(13)14;3-2(4,5)1(6)7/h5-6,12-15H,2-4,7-11H2,1H3,(H,19,22);(H,6,7)/t12?,13-,14-,15-;/m1./s1
InChIKeyNLXSHGPYDOYXGJ-LTIWWTAHSA-N
MW448.44 g/mol
LogP1.05
Rot. Bonds4

About N-[(3R,3aR,7aR)-1-(oxolan-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid

N-[(3R,3aR,7aR)-1-(oxolan-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155836865) has the molecular formula C19H27F3N4O5 and a molecular weight of 448.44 g/mol. Its IUPAC name is N-[(3R,3aR,7aR)-1-(oxolan-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(3R,3aR,7aR)-1-(oxolan-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155836865
Molecular FormulaC19H27F3N4O5
Molecular Weight448.44 g/mol
Exact Mass448.19
IUPAC NameN-[(3R,3aR,7aR)-1-(oxolan-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCn1ccnc1C(=O)N[C@@H]1CN(CC2CCOC2)[C@@H]2CCCO[C@@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N4O3.C2HF3O2/c1-20-6-5-18-16(20)17(22)19-13-10-21(9-12-4-8-23-11-12)14-3-2-7-24-15(13)14;3-2(4,5)1(6)7/h5-6,12-15H,2-4,7-11H2,1H3,(H,19,22);(H,6,7)/t12?,13-,14-,15-;/m1./s1
InChIKeyNLXSHGPYDOYXGJ-LTIWWTAHSA-N
XLogP1.05
TPSA105.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.44
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(3R,3aR,7aR)-1-(oxolan-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

N-[(3R,3aR,7aR)-1-(oxan-4-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide
CID 97379097
N-[[(1R,3aR,7aR)-5-propyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 127021620
N-[[(1R,3aR,7aR)-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 127021794
N-[[(1R,3aR,7aR)-5-(cyclopropylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 127021939
(3R,3aS,7aR)-N,N-diethyl-1-[(1-methylimidazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine;tris(2,2,2-trifluoroacetic acid)
CID 127022530
(3S,3aR,7aS)-1-[(1-methylimidazol-2-yl)methyl]-3-morpholin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;tris(2,2,2-trifluoroacetic acid)
CID 127022532
(4aR,7aR)-4-(cyclopentylmethyl)-6-[(1-methylimidazol-2-yl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;2,2,2-trifluoroacetic acid
CID 127022784
N-[(3R,3aR,7aR)-1-(oxan-4-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 127023137
1-[(3S,3aR,7aS)-1-[(1-methylimidazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]pyrrolidin-2-one;bis(2,2,2-trifluoroacetic acid)
CID 155827864
N-[(3S,3aR,7aR)-1-(2-methoxyethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155831397
N-[[(1R,3aR,7aR)-5-(oxolan-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155832344
N-[(3S,3aR,7aR)-1-(oxan-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155832885

Frequently Asked Questions

What is the IUPAC name of N-[(3R,3aR,7aR)-1-(oxolan-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(3R,3aR,7aR)-1-(oxolan-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid (CID 155836865) is N-[(3R,3aR,7aR)-1-(oxolan-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(3R,3aR,7aR)-1-(oxolan-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(3R,3aR,7aR)-1-(oxolan-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid is Cn1ccnc1C(=O)N[C@@H]1CN(CC2CCOC2)[C@@H]2CCCO[C@@H]21.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(3R,3aR,7aR)-1-(oxolan-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is NLXSHGPYDOYXGJ-LTIWWTAHSA-N. The full InChI is InChI=1S/C17H26N4O3.C2HF3O2/c1-20-6-5-18-16(20)17(22)19-13-10-21(9-12-4-8-23-11-12)14-3-2-7-24-15(13)14;3-2(4,5)1(6)7/h5-6,12-15H,2-4,7-11H2,1H3,(H,19,22);(H,6,7)/t12?,13-,14-,15-;/m1./s1.
What are the key properties of N-[(3R,3aR,7aR)-1-(oxolan-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid?
N-[(3R,3aR,7aR)-1-(oxolan-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 448.44 g/mol, XLogP of 1.05, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,3aR,7aR)-1-(oxolan-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155836865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).