(3aR,5S,7aR)-N,N-dimethyl-1-(1H-pyrrole-3-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid

C17H22F3N3O5 — CID 155869640

IUPAC(3aR,5S,7aR)-N,N-dimethyl-1-(1H-pyrrole-3-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)[C@@H]1CC[C@@H]2[C@@H](CCN2C(=O)c2cc[nH]c2)O1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H21N3O3.C2HF3O2/c1-17(2)15(20)13-4-3-11-12(21-13)6-8-18(11)14(19)10-5-7-16-9-10;3-2(4,5)1(6)7/h5,7,9,11-13,16H,3-4,6,8H2,1-2H3;(H,6,7)/t11-,12-,13+;/m1./s1
InChIKeyWFGXJOJMAIJNFQ-GMSSCWEGSA-N
MW405.37 g/mol
LogP1.50
Rot. Bonds2

About (3aR,5S,7aR)-N,N-dimethyl-1-(1H-pyrrole-3-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid

(3aR,5S,7aR)-N,N-dimethyl-1-(1H-pyrrole-3-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155869640) has the molecular formula C17H22F3N3O5 and a molecular weight of 405.37 g/mol. Its IUPAC name is (3aR,5S,7aR)-N,N-dimethyl-1-(1H-pyrrole-3-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aR,5S,7aR)-N,N-dimethyl-1-(1H-pyrrole-3-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155869640
Molecular FormulaC17H22F3N3O5
Molecular Weight405.37 g/mol
Exact Mass405.15
IUPAC Name(3aR,5S,7aR)-N,N-dimethyl-1-(1H-pyrrole-3-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)[C@@H]1CC[C@@H]2[C@@H](CCN2C(=O)c2cc[nH]c2)O1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H21N3O3.C2HF3O2/c1-17(2)15(20)13-4-3-11-12(21-13)6-8-18(11)14(19)10-5-7-16-9-10;3-2(4,5)1(6)7/h5,7,9,11-13,16H,3-4,6,8H2,1-2H3;(H,6,7)/t11-,12-,13+;/m1./s1
InChIKeyWFGXJOJMAIJNFQ-GMSSCWEGSA-N
XLogP1.50
TPSA102.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.37
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3aR,5S,7aR)-N,N-dimethyl-1-(1H-pyrrole-3-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(3aR,5R,7aR)-N,N-dimethyl-1-(6-methylpyridazin-3-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 155859375
(3aR,5R,7aR)-1-(furan-2-ylmethyl)-N,N-dimethyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 155853066
(3aR,5R,7aR)-N,N-dimethyl-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 127023553
(2R,5S)-N,N-dimethyl-5-piperidin-4-yloxolane-2-carboxamide;2,2,2-trifluoroacetic acid
CID 170902451
(2R,3aS,6aS)-4-[(3-cyanophenyl)methyl]-N,N-dimethyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155825991
[(1R,3aR,7aR)-1-(diethylaminomethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-(1H-pyrrol-3-yl)methanone;bis(2,2,2-trifluoroacetic acid)
CID 155869342
(2S,3aR,6aR)-N,N-dimethyl-4-(1,3-thiazol-2-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 127022761
(3aR,5S,7aR)-1-[2-(2,3-difluorophenyl)acetyl]-N-methyl-N-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 155865310
(3aR,5R,7aR)-1-(1H-pyrazole-5-carbonyl)-N-pyridin-3-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 155869307
[(2S,3S)-2-benzyl-3-hydroxypyrrolidin-1-yl]-(1H-pyrrol-3-yl)methanone
CID 131688110
(3aR,5R,7aR)-N,N-dimethyl-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
CID 97380177
(3aR,5R,7aR)-1-N,1-N,5-N-trimethyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1,5-dicarboxamide
CID 97461724

Frequently Asked Questions

What is the IUPAC name of (3aR,5S,7aR)-N,N-dimethyl-1-(1H-pyrrole-3-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aR,5S,7aR)-N,N-dimethyl-1-(1H-pyrrole-3-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid (CID 155869640) is (3aR,5S,7aR)-N,N-dimethyl-1-(1H-pyrrole-3-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3aR,5S,7aR)-N,N-dimethyl-1-(1H-pyrrole-3-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aR,5S,7aR)-N,N-dimethyl-1-(1H-pyrrole-3-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid is CN(C)C(=O)[C@@H]1CC[C@@H]2[C@@H](CCN2C(=O)c2cc[nH]c2)O1.O=C(O)C(F)(F)F.
What is the InChIKey of (3aR,5S,7aR)-N,N-dimethyl-1-(1H-pyrrole-3-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is WFGXJOJMAIJNFQ-GMSSCWEGSA-N. The full InChI is InChI=1S/C15H21N3O3.C2HF3O2/c1-17(2)15(20)13-4-3-11-12(21-13)6-8-18(11)14(19)10-5-7-16-9-10;3-2(4,5)1(6)7/h5,7,9,11-13,16H,3-4,6,8H2,1-2H3;(H,6,7)/t11-,12-,13+;/m1./s1.
What are the key properties of (3aR,5S,7aR)-N,N-dimethyl-1-(1H-pyrrole-3-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid?
(3aR,5S,7aR)-N,N-dimethyl-1-(1H-pyrrole-3-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 405.37 g/mol, XLogP of 1.50, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,7aR)-N,N-dimethyl-1-(1H-pyrrole-3-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155869640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).