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-(cyclopropylmethyl)urea

C23H23F3N4O4 — CID 10127929

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-(cyclopropylmethyl)urea
SMILESCC12C[C@@H](NC(=O)NCC3CC3)C(C)(O1)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12
InChIInChI=1S/C23H23F3N4O4/c1-21-8-15(29-20(33)28-10-11-3-4-11)22(2,34-21)17-16(21)18(31)30(19(17)32)13-6-5-12(9-27)14(7-13)23(24,25)26/h5-7,11,15-17H,3-4,8,10H2,1-2H3,(H2,28,29,33)/t15-,16-,17+,21?,22?/m1/s1
InChIKeyIHPNFVMTVRLGTE-WKUAPKQTSA-N
MW476.46 g/mol
LogP2.71
Rot. Bonds4

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-(cyclopropylmethyl)urea

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-(cyclopropylmethyl)urea (PubChem CID 10127929) has the molecular formula C23H23F3N4O4 and a molecular weight of 476.46 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-(cyclopropylmethyl)urea.

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-(cyclopropylmethyl)urea
PubChem CID10127929
Molecular FormulaC23H23F3N4O4
Molecular Weight476.46 g/mol
Exact Mass476.17
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-(cyclopropylmethyl)urea
SMILESCC12C[C@@H](NC(=O)NCC3CC3)C(C)(O1)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12
InChIInChI=1S/C23H23F3N4O4/c1-21-8-15(29-20(33)28-10-11-3-4-11)22(2,34-21)17-16(21)18(31)30(19(17)32)13-6-5-12(9-27)14(7-13)23(24,25)26/h5-7,11,15-17H,3-4,8,10H2,1-2H3,(H2,28,29,33)/t15-,16-,17+,21?,22?/m1/s1
InChIKeyIHPNFVMTVRLGTE-WKUAPKQTSA-N
XLogP2.71
TPSA111.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.46
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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-(cyclopropylmethyl)urea?
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-(cyclopropylmethyl)urea (CID 10127929) 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-(cyclopropylmethyl)urea.
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-(cyclopropylmethyl)urea?
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-(cyclopropylmethyl)urea is CC12C[C@@H](NC(=O)NCC3CC3)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-(cyclopropylmethyl)urea?
The InChIKey is IHPNFVMTVRLGTE-WKUAPKQTSA-N. The full InChI is InChI=1S/C23H23F3N4O4/c1-21-8-15(29-20(33)28-10-11-3-4-11)22(2,34-21)17-16(21)18(31)30(19(17)32)13-6-5-12(9-27)14(7-13)23(24,25)26/h5-7,11,15-17H,3-4,8,10H2,1-2H3,(H2,28,29,33)/t15-,16-,17+,21?,22?/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-(cyclopropylmethyl)urea?
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-(cyclopropylmethyl)urea has a molecular weight of 476.46 g/mol, XLogP of 2.71, 4 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-(cyclopropylmethyl)urea is sourced from PubChem (CID 10127929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).