(3S,4S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2-methylbenzoyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide

C28H25F3N2O4 — CID 93149052

About (3S,4S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2-methylbenzoyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide

(3S,4S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2-methylbenzoyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide (PubChem CID 93149052) has the molecular formula C28H25F3N2O4 and a molecular weight of 510.51 g/mol. Its IUPAC name is (3S,4S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2-methylbenzoyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S,4S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2-methylbenzoyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
• PubChem CID: 93149052
• Molecular Formula: C28H25F3N2O4
• Molecular Weight: 510.51 g/mol
• Exact Mass: 510.18
• IUPAC Name: (3S,4S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2-methylbenzoyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
• SMILES: Cc1ccccc1C(=O)N1C[C@H](c2cccc(C(F)(F)F)c2)[C@H](C(=O)NCc2ccc3c(c2)OCO3)C1
• InChI: InChI=1S/C28H25F3N2O4/c1-17-5-2-3-8-21(17)27(35)33-14-22(19-6-4-7-20(12-19)28(29,30)31)23(15-33)26(34)32-13-18-9-10-24-25(11-18)37-16-36-24/h2-12,22-23H,13-16H2,1H3,(H,32,34)/t22-,23-/m1/s1
• InChIKey: LRNWTDJGMHBTRA-DHIUTWEWSA-N
• XLogP: 4.91
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.51
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2-methylbenzoyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?

The IUPAC name of (3S,4S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2-methylbenzoyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide (CID 93149052) is (3S,4S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2-methylbenzoyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide.

What is the SMILES notation for (3S,4S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2-methylbenzoyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?

The canonical SMILES for (3S,4S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2-methylbenzoyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide is Cc1ccccc1C(=O)N1C[C@H](c2cccc(C(F)(F)F)c2)[C@H](C(=O)NCc2ccc3c(c2)OCO3)C1.

What is the InChIKey of (3S,4S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2-methylbenzoyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?

The InChIKey is LRNWTDJGMHBTRA-DHIUTWEWSA-N. The full InChI is InChI=1S/C28H25F3N2O4/c1-17-5-2-3-8-21(17)27(35)33-14-22(19-6-4-7-20(12-19)28(29,30)31)23(15-33)26(34)32-13-18-9-10-24-25(11-18)37-16-36-24/h2-12,22-23H,13-16H2,1H3,(H,32,34)/t22-,23-/m1/s1.

What are the key properties of (3S,4S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2-methylbenzoyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?

(3S,4S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2-methylbenzoyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide has a molecular weight of 510.51 g/mol, XLogP of 4.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2-methylbenzoyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 93149052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).