3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]propanamide

C20H18F3N5O3 — CID 27722158

IUPAC3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]propanamide
SMILESO=C(CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O)Nc1cc(C(F)(F)F)ccc1-n1cncn1
InChIInChI=1S/C20H18F3N5O3/c21-20(22,23)12-5-6-16(28-11-24-10-25-28)15(9-12)26-17(29)7-8-27-18(30)13-3-1-2-4-14(13)19(27)31/h1-2,5-6,9-11,13-14H,3-4,7-8H2,(H,26,29)/t13-,14+
InChIKeyFHWPONPEAPXXHF-OKILXGFUSA-N
MW433.39 g/mol
LogP2.57
Rot. Bonds5

About 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]propanamide

3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]propanamide (PubChem CID 27722158) has the molecular formula C20H18F3N5O3 and a molecular weight of 433.39 g/mol. Its IUPAC name is 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]propanamide
PubChem CID27722158
Molecular FormulaC20H18F3N5O3
Molecular Weight433.39 g/mol
Exact Mass433.14
IUPAC Name3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]propanamide
SMILESO=C(CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O)Nc1cc(C(F)(F)F)ccc1-n1cncn1
InChIInChI=1S/C20H18F3N5O3/c21-20(22,23)12-5-6-16(28-11-24-10-25-28)15(9-12)26-17(29)7-8-27-18(30)13-3-1-2-4-14(13)19(27)31/h1-2,5-6,9-11,13-14H,3-4,7-8H2,(H,26,29)/t13-,14+
InChIKeyFHWPONPEAPXXHF-OKILXGFUSA-N
XLogP2.57
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.39
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]propanamide
CID 24981606
3-(5-methyl-1,3-dioxoisoindol-2-yl)-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]propanamide
CID 30442229
3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide
CID 8815627
2-(azocan-1-yl)-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
CID 8583671
N-methyl-2-[[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl]amino]acetamide
CID 8772270
2-[4-(propan-2-ylamino)piperidin-1-yl]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
CID 56542806
2-[(3S)-3-methylpiperidin-1-yl]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
CID 8903430
2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
CID 8767549
N,N-dimethyl-4-[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl]piperazine-1-carboxamide
CID 37205591
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-(1,3-dioxoisoindol-2-yl)propanamide
CID 8794641
2-[[2-(diethylamino)-2-oxoethyl]-methylamino]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
CID 8692735
2-bromo-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]propanamide
CID 67168193

Frequently Asked Questions

What is the IUPAC name of 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]propanamide (CID 27722158) is 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]propanamide is O=C(CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O)Nc1cc(C(F)(F)F)ccc1-n1cncn1.
What is the InChIKey of 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]propanamide?
The InChIKey is FHWPONPEAPXXHF-OKILXGFUSA-N. The full InChI is InChI=1S/C20H18F3N5O3/c21-20(22,23)12-5-6-16(28-11-24-10-25-28)15(9-12)26-17(29)7-8-27-18(30)13-3-1-2-4-14(13)19(27)31/h1-2,5-6,9-11,13-14H,3-4,7-8H2,(H,26,29)/t13-,14+.
What are the key properties of 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]propanamide?
3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]propanamide has a molecular weight of 433.39 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 27722158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).