(2R,3aS,6aS)-4-[(3-cyanophenyl)methyl]-N-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid

C21H24F3N3O4 — CID 155836133

IUPAC(2R,3aS,6aS)-4-[(3-cyanophenyl)methyl]-N-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESN#Cc1cccc(CN2CC[C@@H]3O[C@@H](C(=O)NCC4CC4)C[C@@H]32)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H23N3O2.C2HF3O2/c20-10-14-2-1-3-15(8-14)12-22-7-6-17-16(22)9-18(24-17)19(23)21-11-13-4-5-13;3-2(4,5)1(6)7/h1-3,8,13,16-18H,4-7,9,11-12H2,(H,21,23);(H,6,7)/t16-,17-,18+;/m0./s1
InChIKeyMEEHEYWKAROKHZ-WSLRHHBVSA-N
MW439.43 g/mol
LogP2.45
Rot. Bonds5

About (2R,3aS,6aS)-4-[(3-cyanophenyl)methyl]-N-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid

(2R,3aS,6aS)-4-[(3-cyanophenyl)methyl]-N-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155836133) has the molecular formula C21H24F3N3O4 and a molecular weight of 439.43 g/mol. Its IUPAC name is (2R,3aS,6aS)-4-[(3-cyanophenyl)methyl]-N-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2R,3aS,6aS)-4-[(3-cyanophenyl)methyl]-N-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155836133
Molecular FormulaC21H24F3N3O4
Molecular Weight439.43 g/mol
Exact Mass439.17
IUPAC Name(2R,3aS,6aS)-4-[(3-cyanophenyl)methyl]-N-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESN#Cc1cccc(CN2CC[C@@H]3O[C@@H](C(=O)NCC4CC4)C[C@@H]32)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H23N3O2.C2HF3O2/c20-10-14-2-1-3-15(8-14)12-22-7-6-17-16(22)9-18(24-17)19(23)21-11-13-4-5-13;3-2(4,5)1(6)7/h1-3,8,13,16-18H,4-7,9,11-12H2,(H,21,23);(H,6,7)/t16-,17-,18+;/m0./s1
InChIKeyMEEHEYWKAROKHZ-WSLRHHBVSA-N
XLogP2.45
TPSA102.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
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 (2R,3aS,6aS)-4-[(3-cyanophenyl)methyl]-N-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3aS,6aS)-4-[(3-cyanophenyl)methyl]-N-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2R,3aS,6aS)-4-[(3-cyanophenyl)methyl]-N-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid (CID 155836133) is (2R,3aS,6aS)-4-[(3-cyanophenyl)methyl]-N-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2R,3aS,6aS)-4-[(3-cyanophenyl)methyl]-N-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2R,3aS,6aS)-4-[(3-cyanophenyl)methyl]-N-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid is N#Cc1cccc(CN2CC[C@@H]3O[C@@H](C(=O)NCC4CC4)C[C@@H]32)c1.O=C(O)C(F)(F)F.
What is the InChIKey of (2R,3aS,6aS)-4-[(3-cyanophenyl)methyl]-N-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is MEEHEYWKAROKHZ-WSLRHHBVSA-N. The full InChI is InChI=1S/C19H23N3O2.C2HF3O2/c20-10-14-2-1-3-15(8-14)12-22-7-6-17-16(22)9-18(24-17)19(23)21-11-13-4-5-13;3-2(4,5)1(6)7/h1-3,8,13,16-18H,4-7,9,11-12H2,(H,21,23);(H,6,7)/t16-,17-,18+;/m0./s1.
What are the key properties of (2R,3aS,6aS)-4-[(3-cyanophenyl)methyl]-N-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid?
(2R,3aS,6aS)-4-[(3-cyanophenyl)methyl]-N-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 439.43 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aS,6aS)-4-[(3-cyanophenyl)methyl]-N-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155836133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).