N-[(3S,3aR,7aR)-1-[(3-cyanophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid

C21H24F3N3O4 — CID 127023275

IUPACN-[(3S,3aR,7aR)-1-[(3-cyanophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid
SMILESN#Cc1cccc(CN2C[C@H](NC(=O)C3CC3)[C@H]3OCCC[C@H]32)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H23N3O2.C2HF3O2/c20-10-13-3-1-4-14(9-13)11-22-12-16(21-19(23)15-6-7-15)18-17(22)5-2-8-24-18;3-2(4,5)1(6)7/h1,3-4,9,15-18H,2,5-8,11-12H2,(H,21,23);(H,6,7)/t16-,17+,18+;/m0./s1
InChIKeyLMBWJWKJCQRECY-QQBJDQAASA-N
MW439.43 g/mol
LogP2.45
Rot. Bonds4

About N-[(3S,3aR,7aR)-1-[(3-cyanophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid

N-[(3S,3aR,7aR)-1-[(3-cyanophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid (PubChem CID 127023275) has the molecular formula C21H24F3N3O4 and a molecular weight of 439.43 g/mol. Its IUPAC name is N-[(3S,3aR,7aR)-1-[(3-cyanophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(3S,3aR,7aR)-1-[(3-cyanophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid
PubChem CID127023275
Molecular FormulaC21H24F3N3O4
Molecular Weight439.43 g/mol
Exact Mass439.17
IUPAC NameN-[(3S,3aR,7aR)-1-[(3-cyanophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid
SMILESN#Cc1cccc(CN2C[C@H](NC(=O)C3CC3)[C@H]3OCCC[C@H]32)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H23N3O2.C2HF3O2/c20-10-13-3-1-4-14(9-13)11-22-12-16(21-19(23)15-6-7-15)18-17(22)5-2-8-24-18;3-2(4,5)1(6)7/h1,3-4,9,15-18H,2,5-8,11-12H2,(H,21,23);(H,6,7)/t16-,17+,18+;/m0./s1
InChIKeyLMBWJWKJCQRECY-QQBJDQAASA-N
XLogP2.45
TPSA102.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.43
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(3S,3aR,7aR)-1-[(3-cyanophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

N-[(3R,3aR,7aR)-1-[(3-cyanophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]cyclopropanecarboxamide
CID 97460414
N-[(3S,3aR,7aR)-1-[(3-cyanophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]cyclopropanecarboxamide
CID 97461343
(3aR,6S,7aR)-N-cyclopropyl-4-[(4-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid
CID 127022403
(3aR,5S,7aR)-N-(cyclopropylmethyl)-1-[(3,4-difluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 127023273
N-[[(1R,3aR,7aR)-5-benzyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid
CID 155823438
(3aR,6R,7aR)-N-(cyclopropylmethyl)-4-[(4-methylphenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid
CID 155824673
(4aR,7aR)-4-[(3-methylphenyl)methyl]-5,6,7,7a-tetrahydro-4aH-pyrrolo[3,4-b][1,4]oxazin-3-one;2,2,2-trifluoroacetic acid
CID 155826241
3-[(3R,3aR,7aR)-1-[(4-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid
CID 155826612
3-[(3R,3aR,7aR)-1-[(3-cyanophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid
CID 155826670
N-[[(3R,3aS,7aS)-5-[(3-methylphenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid
CID 155826690
(3R,3aS,7aR)-N-benzyl-3-(dimethylamino)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carboxamide;2,2,2-trifluoroacetic acid
CID 155826719
N-[(3S,3aR,6aS)-1-[(3-cyanophenyl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-2-cyclopropylacetamide;2,2,2-trifluoroacetic acid
CID 155827455

Frequently Asked Questions

What is the IUPAC name of N-[(3S,3aR,7aR)-1-[(3-cyanophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(3S,3aR,7aR)-1-[(3-cyanophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid (CID 127023275) is N-[(3S,3aR,7aR)-1-[(3-cyanophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(3S,3aR,7aR)-1-[(3-cyanophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(3S,3aR,7aR)-1-[(3-cyanophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid is N#Cc1cccc(CN2C[C@H](NC(=O)C3CC3)[C@H]3OCCC[C@H]32)c1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(3S,3aR,7aR)-1-[(3-cyanophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is LMBWJWKJCQRECY-QQBJDQAASA-N. The full InChI is InChI=1S/C19H23N3O2.C2HF3O2/c20-10-13-3-1-4-14(9-13)11-22-12-16(21-19(23)15-6-7-15)18-17(22)5-2-8-24-18;3-2(4,5)1(6)7/h1,3-4,9,15-18H,2,5-8,11-12H2,(H,21,23);(H,6,7)/t16-,17+,18+;/m0./s1.
What are the key properties of N-[(3S,3aR,7aR)-1-[(3-cyanophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid?
N-[(3S,3aR,7aR)-1-[(3-cyanophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 439.43 g/mol, XLogP of 2.45, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,3aR,7aR)-1-[(3-cyanophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127023275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).