[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(dimethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]methanone;formic acid

C19H28F3N5O4 — CID 172910936

IUPAC[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(dimethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]methanone;formic acid
SMILESCN(C)[C@@H]1C[C@@H]2CN(C(=O)c3n[nH]c(C(F)(F)F)n3)C[C@@H]2C[C@H]1OCC1CC1.O=CO
InChIInChI=1S/C18H26F3N5O2.CH2O2/c1-25(2)13-5-11-7-26(8-12(11)6-14(13)28-9-10-3-4-10)16(27)15-22-17(24-23-15)18(19,20)21;2-1-3/h10-14H,3-9H2,1-2H3,(H,22,23,24);1H,(H,2,3)/t11-,12+,13-,14-;/m1./s1
InChIKeyAVKPMHMOIYXPRI-TWPGKBSFSA-N
MW447.46 g/mol
LogP1.73
Rot. Bonds5

About [(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(dimethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]methanone;formic acid

[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(dimethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]methanone;formic acid (PubChem CID 172910936) has the molecular formula C19H28F3N5O4 and a molecular weight of 447.46 g/mol. Its IUPAC name is [(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(dimethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]methanone;formic acid.

Molecular Properties

Compound Name[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(dimethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]methanone;formic acid
PubChem CID172910936
Molecular FormulaC19H28F3N5O4
Molecular Weight447.46 g/mol
Exact Mass447.21
IUPAC Name[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(dimethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]methanone;formic acid
SMILESCN(C)[C@@H]1C[C@@H]2CN(C(=O)c3n[nH]c(C(F)(F)F)n3)C[C@@H]2C[C@H]1OCC1CC1.O=CO
InChIInChI=1S/C18H26F3N5O2.CH2O2/c1-25(2)13-5-11-7-26(8-12(11)6-14(13)28-9-10-3-4-10)16(27)15-22-17(24-23-15)18(19,20)21;2-1-3/h10-14H,3-9H2,1-2H3,(H,22,23,24);1H,(H,2,3)/t11-,12+,13-,14-;/m1./s1
InChIKeyAVKPMHMOIYXPRI-TWPGKBSFSA-N
XLogP1.73
TPSA111.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.46
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze [(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(dimethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]methanone;formic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(dimethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]methanone;formic acid?
The IUPAC name of [(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(dimethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]methanone;formic acid (CID 172910936) is [(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(dimethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]methanone;formic acid.
What is the SMILES notation for [(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(dimethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]methanone;formic acid?
The canonical SMILES for [(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(dimethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]methanone;formic acid is CN(C)[C@@H]1C[C@@H]2CN(C(=O)c3n[nH]c(C(F)(F)F)n3)C[C@@H]2C[C@H]1OCC1CC1.O=CO.
What is the InChIKey of [(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(dimethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]methanone;formic acid?
The InChIKey is AVKPMHMOIYXPRI-TWPGKBSFSA-N. The full InChI is InChI=1S/C18H26F3N5O2.CH2O2/c1-25(2)13-5-11-7-26(8-12(11)6-14(13)28-9-10-3-4-10)16(27)15-22-17(24-23-15)18(19,20)21;2-1-3/h10-14H,3-9H2,1-2H3,(H,22,23,24);1H,(H,2,3)/t11-,12+,13-,14-;/m1./s1.
What are the key properties of [(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(dimethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]methanone;formic acid?
[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(dimethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]methanone;formic acid has a molecular weight of 447.46 g/mol, XLogP of 1.73, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(dimethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]methanone;formic acid is sourced from PubChem (CID 172910936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).