N-[(3aS,4S,5S,7S,7aR)-4,7-dimethyl-2-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-5-yl]-3-acetyl-1H-pyrazole-5-carboxamide

C24H23F3N4O5 — CID 170262433

IUPACN-[(3aS,4S,5S,7S,7aR)-4,7-dimethyl-2-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-5-yl]-3-acetyl-1H-pyrazole-5-carboxamide
SMILESCC(=O)c1cc(C(=O)N[C@H]2C[C@]3(C)O[C@@]2(C)[C@H]2C(=O)N(c4ccc(C)c(C(F)(F)F)c4)C(=O)[C@H]23)[nH]n1
InChIInChI=1S/C24H23F3N4O5/c1-10-5-6-12(7-13(10)24(25,26)27)31-20(34)17-18(21(31)35)23(4)16(9-22(17,3)36-23)28-19(33)15-8-14(11(2)32)29-30-15/h5-8,16-18H,9H2,1-4H3,(H,28,33)(H,29,30)/t16-,17-,18+,22-,23+/m0/s1
InChIKeySCTWUXUMLDXUTN-JNPMMSBMSA-N
MW504.47 g/mol
LogP2.80
Rot. Bonds4

About N-[(3aS,4S,5S,7S,7aR)-4,7-dimethyl-2-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-5-yl]-3-acetyl-1H-pyrazole-5-carboxamide

N-[(3aS,4S,5S,7S,7aR)-4,7-dimethyl-2-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-5-yl]-3-acetyl-1H-pyrazole-5-carboxamide (PubChem CID 170262433) has the molecular formula C24H23F3N4O5 and a molecular weight of 504.47 g/mol. Its IUPAC name is N-[(3aS,4S,5S,7S,7aR)-4,7-dimethyl-2-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-5-yl]-3-acetyl-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3aS,4S,5S,7S,7aR)-4,7-dimethyl-2-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-5-yl]-3-acetyl-1H-pyrazole-5-carboxamide
PubChem CID170262433
Molecular FormulaC24H23F3N4O5
Molecular Weight504.47 g/mol
Exact Mass504.16
IUPAC NameN-[(3aS,4S,5S,7S,7aR)-4,7-dimethyl-2-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-5-yl]-3-acetyl-1H-pyrazole-5-carboxamide
SMILESCC(=O)c1cc(C(=O)N[C@H]2C[C@]3(C)O[C@@]2(C)[C@H]2C(=O)N(c4ccc(C)c(C(F)(F)F)c4)C(=O)[C@H]23)[nH]n1
InChIInChI=1S/C24H23F3N4O5/c1-10-5-6-12(7-13(10)24(25,26)27)31-20(34)17-18(21(31)35)23(4)16(9-22(17,3)36-23)28-19(33)15-8-14(11(2)32)29-30-15/h5-8,16-18H,9H2,1-4H3,(H,28,33)(H,29,30)/t16-,17-,18+,22-,23+/m0/s1
InChIKeySCTWUXUMLDXUTN-JNPMMSBMSA-N
XLogP2.80
TPSA121.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.47
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[(3aS,4S,5S,7S,7aR)-4,7-dimethyl-2-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-5-yl]-3-acetyl-1H-pyrazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3aS,4S,5S,7S,7aR)-4,7-dimethyl-2-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-5-yl]-3-acetyl-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[(3aS,4S,5S,7S,7aR)-4,7-dimethyl-2-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-5-yl]-3-acetyl-1H-pyrazole-5-carboxamide (CID 170262433) is N-[(3aS,4S,5S,7S,7aR)-4,7-dimethyl-2-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-5-yl]-3-acetyl-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[(3aS,4S,5S,7S,7aR)-4,7-dimethyl-2-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-5-yl]-3-acetyl-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[(3aS,4S,5S,7S,7aR)-4,7-dimethyl-2-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-5-yl]-3-acetyl-1H-pyrazole-5-carboxamide is CC(=O)c1cc(C(=O)N[C@H]2C[C@]3(C)O[C@@]2(C)[C@H]2C(=O)N(c4ccc(C)c(C(F)(F)F)c4)C(=O)[C@H]23)[nH]n1.
What is the InChIKey of N-[(3aS,4S,5S,7S,7aR)-4,7-dimethyl-2-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-5-yl]-3-acetyl-1H-pyrazole-5-carboxamide?
The InChIKey is SCTWUXUMLDXUTN-JNPMMSBMSA-N. The full InChI is InChI=1S/C24H23F3N4O5/c1-10-5-6-12(7-13(10)24(25,26)27)31-20(34)17-18(21(31)35)23(4)16(9-22(17,3)36-23)28-19(33)15-8-14(11(2)32)29-30-15/h5-8,16-18H,9H2,1-4H3,(H,28,33)(H,29,30)/t16-,17-,18+,22-,23+/m0/s1.
What are the key properties of N-[(3aS,4S,5S,7S,7aR)-4,7-dimethyl-2-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-5-yl]-3-acetyl-1H-pyrazole-5-carboxamide?
N-[(3aS,4S,5S,7S,7aR)-4,7-dimethyl-2-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-5-yl]-3-acetyl-1H-pyrazole-5-carboxamide has a molecular weight of 504.47 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,4S,5S,7S,7aR)-4,7-dimethyl-2-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-5-yl]-3-acetyl-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 170262433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).