(3S)-1-(2-methylpropyl)-5-oxo-N-[(R)-phenyl-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methyl]pyrrolidine-3-carboxamide

C24H25F3N4O2 — CID 37245390

About (3S)-1-(2-methylpropyl)-5-oxo-N-[(R)-phenyl-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methyl]pyrrolidine-3-carboxamide

(3S)-1-(2-methylpropyl)-5-oxo-N-[(R)-phenyl-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methyl]pyrrolidine-3-carboxamide (PubChem CID 37245390) has the molecular formula C24H25F3N4O2 and a molecular weight of 458.48 g/mol. Its IUPAC name is (3S)-1-(2-methylpropyl)-5-oxo-N-[(R)-phenyl-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methyl]pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-1-(2-methylpropyl)-5-oxo-N-[(R)-phenyl-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methyl]pyrrolidine-3-carboxamide
• PubChem CID: 37245390
• Molecular Formula: C24H25F3N4O2
• Molecular Weight: 458.48 g/mol
• Exact Mass: 458.19
• IUPAC Name: (3S)-1-(2-methylpropyl)-5-oxo-N-[(R)-phenyl-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methyl]pyrrolidine-3-carboxamide
• SMILES: CC(C)CN1C[C@@H](C(=O)N[C@H](c2ccccc2)c2ccc3nc(C(F)(F)F)[nH]c3c2)CC1=O
• InChI: InChI=1S/C24H25F3N4O2/c1-14(2)12-31-13-17(11-20(31)32)22(33)30-21(15-6-4-3-5-7-15)16-8-9-18-19(10-16)29-23(28-18)24(25,26)27/h3-10,14,17,21H,11-13H2,1-2H3,(H,28,29)(H,30,33)/t17-,21+/m0/s1
• InChIKey: VIIYRMITLYRNPG-LAUBAEHRSA-N
• XLogP: 4.29
• TPSA: 78.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.48
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2-methylpropyl)-5-oxo-N-[(R)-phenyl-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methyl]pyrrolidine-3-carboxamide?

The IUPAC name of (3S)-1-(2-methylpropyl)-5-oxo-N-[(R)-phenyl-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methyl]pyrrolidine-3-carboxamide (CID 37245390) is (3S)-1-(2-methylpropyl)-5-oxo-N-[(R)-phenyl-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methyl]pyrrolidine-3-carboxamide.

What is the SMILES notation for (3S)-1-(2-methylpropyl)-5-oxo-N-[(R)-phenyl-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methyl]pyrrolidine-3-carboxamide?

The canonical SMILES for (3S)-1-(2-methylpropyl)-5-oxo-N-[(R)-phenyl-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methyl]pyrrolidine-3-carboxamide is CC(C)CN1C[C@@H](C(=O)N[C@H](c2ccccc2)c2ccc3nc(C(F)(F)F)[nH]c3c2)CC1=O.

What is the InChIKey of (3S)-1-(2-methylpropyl)-5-oxo-N-[(R)-phenyl-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methyl]pyrrolidine-3-carboxamide?

The InChIKey is VIIYRMITLYRNPG-LAUBAEHRSA-N. The full InChI is InChI=1S/C24H25F3N4O2/c1-14(2)12-31-13-17(11-20(31)32)22(33)30-21(15-6-4-3-5-7-15)16-8-9-18-19(10-16)29-23(28-18)24(25,26)27/h3-10,14,17,21H,11-13H2,1-2H3,(H,28,29)(H,30,33)/t17-,21+/m0/s1.

What are the key properties of (3S)-1-(2-methylpropyl)-5-oxo-N-[(R)-phenyl-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methyl]pyrrolidine-3-carboxamide?

(3S)-1-(2-methylpropyl)-5-oxo-N-[(R)-phenyl-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methyl]pyrrolidine-3-carboxamide has a molecular weight of 458.48 g/mol, XLogP of 4.29, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-(2-methylpropyl)-5-oxo-N-[(R)-phenyl-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 37245390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).