1-[(3aR,5R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-5-yl]-3-phenylurea

C25H21F3N4O4 — CID 10152310

IUPAC1-[(3aR,5R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-5-yl]-3-phenylurea
SMILESCC12C[C@@H](NC(=O)Nc3ccccc3)C(C)(O1)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12
InChIInChI=1S/C25H21F3N4O4/c1-23-11-17(31-22(35)30-14-6-4-3-5-7-14)24(2,36-23)19-18(23)20(33)32(21(19)34)15-9-8-13(12-29)16(10-15)25(26,27)28/h3-10,17-19H,11H2,1-2H3,(H2,30,31,35)/t17-,18-,19+,23?,24?/m1/s1
InChIKeyFPWZVXGYVLYIGO-RCDGMEKDSA-N
MW498.46 g/mol
LogP3.82
Rot. Bonds3

About 1-[(3aR,5R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-5-yl]-3-phenylurea

1-[(3aR,5R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-5-yl]-3-phenylurea (PubChem CID 10152310) has the molecular formula C25H21F3N4O4 and a molecular weight of 498.46 g/mol. Its IUPAC name is 1-[(3aR,5R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-5-yl]-3-phenylurea.

Molecular Properties

Compound Name1-[(3aR,5R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-5-yl]-3-phenylurea
PubChem CID10152310
Molecular FormulaC25H21F3N4O4
Molecular Weight498.46 g/mol
Exact Mass498.15
IUPAC Name1-[(3aR,5R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-5-yl]-3-phenylurea
SMILESCC12C[C@@H](NC(=O)Nc3ccccc3)C(C)(O1)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12
InChIInChI=1S/C25H21F3N4O4/c1-23-11-17(31-22(35)30-14-6-4-3-5-7-14)24(2,36-23)19-18(23)20(33)32(21(19)34)15-9-8-13(12-29)16(10-15)25(26,27)28/h3-10,17-19H,11H2,1-2H3,(H2,30,31,35)/t17-,18-,19+,23?,24?/m1/s1
InChIKeyFPWZVXGYVLYIGO-RCDGMEKDSA-N
XLogP3.82
TPSA111.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.46
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 122192284
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CID 122192289

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,5R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-5-yl]-3-phenylurea?
The IUPAC name of 1-[(3aR,5R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-5-yl]-3-phenylurea (CID 10152310) is 1-[(3aR,5R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-5-yl]-3-phenylurea.
What is the SMILES notation for 1-[(3aR,5R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-5-yl]-3-phenylurea?
The canonical SMILES for 1-[(3aR,5R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-5-yl]-3-phenylurea is CC12C[C@@H](NC(=O)Nc3ccccc3)C(C)(O1)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12.
What is the InChIKey of 1-[(3aR,5R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-5-yl]-3-phenylurea?
The InChIKey is FPWZVXGYVLYIGO-RCDGMEKDSA-N. The full InChI is InChI=1S/C25H21F3N4O4/c1-23-11-17(31-22(35)30-14-6-4-3-5-7-14)24(2,36-23)19-18(23)20(33)32(21(19)34)15-9-8-13(12-29)16(10-15)25(26,27)28/h3-10,17-19H,11H2,1-2H3,(H2,30,31,35)/t17-,18-,19+,23?,24?/m1/s1.
What are the key properties of 1-[(3aR,5R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-5-yl]-3-phenylurea?
1-[(3aR,5R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-5-yl]-3-phenylurea has a molecular weight of 498.46 g/mol, XLogP of 3.82, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,5R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-5-yl]-3-phenylurea is sourced from PubChem (CID 10152310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).