N-[(3R,4S)-3-methyl-4-[(1S,2S,5R,6S)-5-methyl-2-bicyclo[4.1.0]hept-3-enyl]-2,5-dioxopyrrolidin-1-yl]-4-(trifluoromethyl)benzamide

C21H21F3N2O3 — CID 174004110

IUPACN-[(3R,4S)-3-methyl-4-[(1S,2S,5R,6S)-5-methyl-2-bicyclo[4.1.0]hept-3-enyl]-2,5-dioxopyrrolidin-1-yl]-4-(trifluoromethyl)benzamide
SMILESC[C@@H]1C=C[C@H]([C@@H]2C(=O)N(NC(=O)c3ccc(C(F)(F)F)cc3)C(=O)[C@@H]2C)[C@H]2C[C@H]21
InChIInChI=1S/C21H21F3N2O3/c1-10-3-8-14(16-9-15(10)16)17-11(2)19(28)26(20(17)29)25-18(27)12-4-6-13(7-5-12)21(22,23)24/h3-8,10-11,14-17H,9H2,1-2H3,(H,25,27)/t10-,11-,14+,15+,16-,17-/m1/s1
InChIKeyZKTFWDMUDMRVSO-IPMVXICZSA-N
MW406.40 g/mol
LogP3.43
Rot. Bonds3

About N-[(3R,4S)-3-methyl-4-[(1S,2S,5R,6S)-5-methyl-2-bicyclo[4.1.0]hept-3-enyl]-2,5-dioxopyrrolidin-1-yl]-4-(trifluoromethyl)benzamide

N-[(3R,4S)-3-methyl-4-[(1S,2S,5R,6S)-5-methyl-2-bicyclo[4.1.0]hept-3-enyl]-2,5-dioxopyrrolidin-1-yl]-4-(trifluoromethyl)benzamide (PubChem CID 174004110) has the molecular formula C21H21F3N2O3 and a molecular weight of 406.40 g/mol. Its IUPAC name is N-[(3R,4S)-3-methyl-4-[(1S,2S,5R,6S)-5-methyl-2-bicyclo[4.1.0]hept-3-enyl]-2,5-dioxopyrrolidin-1-yl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(3R,4S)-3-methyl-4-[(1S,2S,5R,6S)-5-methyl-2-bicyclo[4.1.0]hept-3-enyl]-2,5-dioxopyrrolidin-1-yl]-4-(trifluoromethyl)benzamide
PubChem CID174004110
Molecular FormulaC21H21F3N2O3
Molecular Weight406.40 g/mol
Exact Mass406.15
IUPAC NameN-[(3R,4S)-3-methyl-4-[(1S,2S,5R,6S)-5-methyl-2-bicyclo[4.1.0]hept-3-enyl]-2,5-dioxopyrrolidin-1-yl]-4-(trifluoromethyl)benzamide
SMILESC[C@@H]1C=C[C@H]([C@@H]2C(=O)N(NC(=O)c3ccc(C(F)(F)F)cc3)C(=O)[C@@H]2C)[C@H]2C[C@H]21
InChIInChI=1S/C21H21F3N2O3/c1-10-3-8-14(16-9-15(10)16)17-11(2)19(28)26(20(17)29)25-18(27)12-4-6-13(7-5-12)21(22,23)24/h3-8,10-11,14-17H,9H2,1-2H3,(H,25,27)/t10-,11-,14+,15+,16-,17-/m1/s1
InChIKeyZKTFWDMUDMRVSO-IPMVXICZSA-N
XLogP3.43
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.40
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-3-methyl-4-[(1S,2S,5R,6S)-5-methyl-2-bicyclo[4.1.0]hept-3-enyl]-2,5-dioxopyrrolidin-1-yl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[(3R,4S)-3-methyl-4-[(1S,2S,5R,6S)-5-methyl-2-bicyclo[4.1.0]hept-3-enyl]-2,5-dioxopyrrolidin-1-yl]-4-(trifluoromethyl)benzamide (CID 174004110) is N-[(3R,4S)-3-methyl-4-[(1S,2S,5R,6S)-5-methyl-2-bicyclo[4.1.0]hept-3-enyl]-2,5-dioxopyrrolidin-1-yl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(3R,4S)-3-methyl-4-[(1S,2S,5R,6S)-5-methyl-2-bicyclo[4.1.0]hept-3-enyl]-2,5-dioxopyrrolidin-1-yl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(3R,4S)-3-methyl-4-[(1S,2S,5R,6S)-5-methyl-2-bicyclo[4.1.0]hept-3-enyl]-2,5-dioxopyrrolidin-1-yl]-4-(trifluoromethyl)benzamide is C[C@@H]1C=C[C@H]([C@@H]2C(=O)N(NC(=O)c3ccc(C(F)(F)F)cc3)C(=O)[C@@H]2C)[C@H]2C[C@H]21.
What is the InChIKey of N-[(3R,4S)-3-methyl-4-[(1S,2S,5R,6S)-5-methyl-2-bicyclo[4.1.0]hept-3-enyl]-2,5-dioxopyrrolidin-1-yl]-4-(trifluoromethyl)benzamide?
The InChIKey is ZKTFWDMUDMRVSO-IPMVXICZSA-N. The full InChI is InChI=1S/C21H21F3N2O3/c1-10-3-8-14(16-9-15(10)16)17-11(2)19(28)26(20(17)29)25-18(27)12-4-6-13(7-5-12)21(22,23)24/h3-8,10-11,14-17H,9H2,1-2H3,(H,25,27)/t10-,11-,14+,15+,16-,17-/m1/s1.
What are the key properties of N-[(3R,4S)-3-methyl-4-[(1S,2S,5R,6S)-5-methyl-2-bicyclo[4.1.0]hept-3-enyl]-2,5-dioxopyrrolidin-1-yl]-4-(trifluoromethyl)benzamide?
N-[(3R,4S)-3-methyl-4-[(1S,2S,5R,6S)-5-methyl-2-bicyclo[4.1.0]hept-3-enyl]-2,5-dioxopyrrolidin-1-yl]-4-(trifluoromethyl)benzamide has a molecular weight of 406.40 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-3-methyl-4-[(1S,2S,5R,6S)-5-methyl-2-bicyclo[4.1.0]hept-3-enyl]-2,5-dioxopyrrolidin-1-yl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 174004110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).