(2S,3aS,6aS)-5-[(4-methylphenyl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid

C19H23F3N4O3 — CID 155838664

IUPAC(2S,3aS,6aS)-5-[(4-methylphenyl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid
SMILESCc1ccc(CN2C[C@@H]3C[C@@H](c4n[nH]c(C)n4)O[C@@H]3C2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H22N4O.C2HF3O2/c1-11-3-5-13(6-4-11)8-21-9-14-7-15(22-16(14)10-21)17-18-12(2)19-20-17;3-2(4,5)1(6)7/h3-6,14-16H,7-10H2,1-2H3,(H,18,19,20);(H,6,7)/t14-,15-,16+;/m0./s1
InChIKeyMDYSACURDFCQAQ-MLZPLGHASA-N
MW412.41 g/mol
LogP3.02
Rot. Bonds3

About (2S,3aS,6aS)-5-[(4-methylphenyl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid

(2S,3aS,6aS)-5-[(4-methylphenyl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid (PubChem CID 155838664) has the molecular formula C19H23F3N4O3 and a molecular weight of 412.41 g/mol. Its IUPAC name is (2S,3aS,6aS)-5-[(4-methylphenyl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S,3aS,6aS)-5-[(4-methylphenyl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid
PubChem CID155838664
Molecular FormulaC19H23F3N4O3
Molecular Weight412.41 g/mol
Exact Mass412.17
IUPAC Name(2S,3aS,6aS)-5-[(4-methylphenyl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid
SMILESCc1ccc(CN2C[C@@H]3C[C@@H](c4n[nH]c(C)n4)O[C@@H]3C2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H22N4O.C2HF3O2/c1-11-3-5-13(6-4-11)8-21-9-14-7-15(22-16(14)10-21)17-18-12(2)19-20-17;3-2(4,5)1(6)7/h3-6,14-16H,7-10H2,1-2H3,(H,18,19,20);(H,6,7)/t14-,15-,16+;/m0./s1
InChIKeyMDYSACURDFCQAQ-MLZPLGHASA-N
XLogP3.02
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.41
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S,3aS,6aS)-5-[(4-methylphenyl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

N-methyl-N-(oxolan-2-ylmethyl)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethanamine;2,2,2-trifluoroacetic acid
CID 154892055
(2S,3aS,6aS)-5-[(3-methylthiophen-2-yl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid
CID 155827390
(1S,3aR,7aR)-5-benzyl-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;2,2,2-trifluoroacetic acid
CID 155842880
(2S,3aS,6aS)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-5-(2-phenylmethoxyethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid
CID 155864287
N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-[(2S,3S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)oxolan-3-yl]methanamine
CID 167882779
(2S,3aS,6aS)-5-[(4-methylphenyl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole
CID 97369301
(2S,3aS,6aS)-5-[(4-methylphenyl)methyl]-2-(3-methyl-1H-1,2,4-triazol-5-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole
CID 155838665

Frequently Asked Questions

What is the IUPAC name of (2S,3aS,6aS)-5-[(4-methylphenyl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S,3aS,6aS)-5-[(4-methylphenyl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid (CID 155838664) is (2S,3aS,6aS)-5-[(4-methylphenyl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S,3aS,6aS)-5-[(4-methylphenyl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S,3aS,6aS)-5-[(4-methylphenyl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid is Cc1ccc(CN2C[C@@H]3C[C@@H](c4n[nH]c(C)n4)O[C@@H]3C2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S,3aS,6aS)-5-[(4-methylphenyl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid?
The InChIKey is MDYSACURDFCQAQ-MLZPLGHASA-N. The full InChI is InChI=1S/C17H22N4O.C2HF3O2/c1-11-3-5-13(6-4-11)8-21-9-14-7-15(22-16(14)10-21)17-18-12(2)19-20-17;3-2(4,5)1(6)7/h3-6,14-16H,7-10H2,1-2H3,(H,18,19,20);(H,6,7)/t14-,15-,16+;/m0./s1.
What are the key properties of (2S,3aS,6aS)-5-[(4-methylphenyl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid?
(2S,3aS,6aS)-5-[(4-methylphenyl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid has a molecular weight of 412.41 g/mol, XLogP of 3.02, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,6aS)-5-[(4-methylphenyl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155838664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).