N-[(3S)-1-[3-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]propanoyl]pyrrolidin-3-yl]-2,2,2-trifluoroacetamide

C25H21ClF3N5O3 — CID 87800799

About N-[(3S)-1-[3-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]propanoyl]pyrrolidin-3-yl]-2,2,2-trifluoroacetamide

N-[(3S)-1-[3-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]propanoyl]pyrrolidin-3-yl]-2,2,2-trifluoroacetamide (PubChem CID 87800799) has the molecular formula C25H21ClF3N5O3 and a molecular weight of 531.92 g/mol. Its IUPAC name is N-[(3S)-1-[3-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]propanoyl]pyrrolidin-3-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

• Compound Name: N-[(3S)-1-[3-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]propanoyl]pyrrolidin-3-yl]-2,2,2-trifluoroacetamide
• PubChem CID: 87800799
• Molecular Formula: C25H21ClF3N5O3
• Molecular Weight: 531.92 g/mol
• Exact Mass: 531.13
• IUPAC Name: N-[(3S)-1-[3-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]propanoyl]pyrrolidin-3-yl]-2,2,2-trifluoroacetamide
• SMILES: O=C(CCc1oc(-n2cnc3ccccc32)nc1-c1ccc(Cl)cc1)N1CC[C@H](NC(=O)C(F)(F)F)C1
• InChI: InChI=1S/C25H21ClF3N5O3/c26-16-7-5-15(6-8-16)22-20(37-24(32-22)34-14-30-18-3-1-2-4-19(18)34)9-10-21(35)33-12-11-17(13-33)31-23(36)25(27,28)29/h1-8,14,17H,9-13H2,(H,31,36)/t17-/m0/s1
• InChIKey: ODUBCTBYMLNPMC-KRWDZBQOSA-N
• XLogP: 4.55
• TPSA: 93.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.92
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[3-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]propanoyl]pyrrolidin-3-yl]-2,2,2-trifluoroacetamide?

The IUPAC name of N-[(3S)-1-[3-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]propanoyl]pyrrolidin-3-yl]-2,2,2-trifluoroacetamide (CID 87800799) is N-[(3S)-1-[3-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]propanoyl]pyrrolidin-3-yl]-2,2,2-trifluoroacetamide.

What is the SMILES notation for N-[(3S)-1-[3-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]propanoyl]pyrrolidin-3-yl]-2,2,2-trifluoroacetamide?

The canonical SMILES for N-[(3S)-1-[3-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]propanoyl]pyrrolidin-3-yl]-2,2,2-trifluoroacetamide is O=C(CCc1oc(-n2cnc3ccccc32)nc1-c1ccc(Cl)cc1)N1CC[C@H](NC(=O)C(F)(F)F)C1.

What is the InChIKey of N-[(3S)-1-[3-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]propanoyl]pyrrolidin-3-yl]-2,2,2-trifluoroacetamide?

The InChIKey is ODUBCTBYMLNPMC-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H21ClF3N5O3/c26-16-7-5-15(6-8-16)22-20(37-24(32-22)34-14-30-18-3-1-2-4-19(18)34)9-10-21(35)33-12-11-17(13-33)31-23(36)25(27,28)29/h1-8,14,17H,9-13H2,(H,31,36)/t17-/m0/s1.

What are the key properties of N-[(3S)-1-[3-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]propanoyl]pyrrolidin-3-yl]-2,2,2-trifluoroacetamide?

N-[(3S)-1-[3-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]propanoyl]pyrrolidin-3-yl]-2,2,2-trifluoroacetamide has a molecular weight of 531.92 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-1-[3-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]propanoyl]pyrrolidin-3-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 87800799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).