1-(cyclopropylmethyl)-4-[2-[[4-[[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]methyl]-2-pyridinyl]methyl]-3H-benzimidazol-5-yl]pyridin-2-one

C30H31F3N6O2 — CID 159712559

About 1-(cyclopropylmethyl)-4-[2-[[4-[[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]methyl]-2-pyridinyl]methyl]-3H-benzimidazol-5-yl]pyridin-2-one

1-(cyclopropylmethyl)-4-[2-[[4-[[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]methyl]-2-pyridinyl]methyl]-3H-benzimidazol-5-yl]pyridin-2-one (PubChem CID 159712559) has the molecular formula C30H31F3N6O2 and a molecular weight of 564.61 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-4-[2-[[4-[[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]methyl]-2-pyridinyl]methyl]-3H-benzimidazol-5-yl]pyridin-2-one.

Molecular Properties

• Compound Name: 1-(cyclopropylmethyl)-4-[2-[[4-[[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]methyl]-2-pyridinyl]methyl]-3H-benzimidazol-5-yl]pyridin-2-one
• PubChem CID: 159712559
• Molecular Formula: C30H31F3N6O2
• Molecular Weight: 564.61 g/mol
• Exact Mass: 564.25
• IUPAC Name: 1-(cyclopropylmethyl)-4-[2-[[4-[[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]methyl]-2-pyridinyl]methyl]-3H-benzimidazol-5-yl]pyridin-2-one
• SMILES: O=C(CC(F)(F)F)N1CCN(Cc2ccnc(Cc3nc4ccc(-c5ccn(CC6CC6)c(=O)c5)cc4[nH]3)c2)CC1
• InChI: InChI=1S/C30H31F3N6O2/c31-30(32,33)17-29(41)38-11-9-37(10-12-38)18-21-5-7-34-24(13-21)16-27-35-25-4-3-22(14-26(25)36-27)23-6-8-39(28(40)15-23)19-20-1-2-20/h3-8,13-15,20H,1-2,9-12,16-19H2,(H,35,36)
• InChIKey: MZAIKNYJIQBGNH-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 87.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.61
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-4-[2-[[4-[[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]methyl]-2-pyridinyl]methyl]-3H-benzimidazol-5-yl]pyridin-2-one?

The IUPAC name of 1-(cyclopropylmethyl)-4-[2-[[4-[[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]methyl]-2-pyridinyl]methyl]-3H-benzimidazol-5-yl]pyridin-2-one (CID 159712559) is 1-(cyclopropylmethyl)-4-[2-[[4-[[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]methyl]-2-pyridinyl]methyl]-3H-benzimidazol-5-yl]pyridin-2-one.

What is the SMILES notation for 1-(cyclopropylmethyl)-4-[2-[[4-[[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]methyl]-2-pyridinyl]methyl]-3H-benzimidazol-5-yl]pyridin-2-one?

The canonical SMILES for 1-(cyclopropylmethyl)-4-[2-[[4-[[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]methyl]-2-pyridinyl]methyl]-3H-benzimidazol-5-yl]pyridin-2-one is O=C(CC(F)(F)F)N1CCN(Cc2ccnc(Cc3nc4ccc(-c5ccn(CC6CC6)c(=O)c5)cc4[nH]3)c2)CC1.

What is the InChIKey of 1-(cyclopropylmethyl)-4-[2-[[4-[[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]methyl]-2-pyridinyl]methyl]-3H-benzimidazol-5-yl]pyridin-2-one?

The InChIKey is MZAIKNYJIQBGNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3N6O2/c31-30(32,33)17-29(41)38-11-9-37(10-12-38)18-21-5-7-34-24(13-21)16-27-35-25-4-3-22(14-26(25)36-27)23-6-8-39(28(40)15-23)19-20-1-2-20/h3-8,13-15,20H,1-2,9-12,16-19H2,(H,35,36).

What are the key properties of 1-(cyclopropylmethyl)-4-[2-[[4-[[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]methyl]-2-pyridinyl]methyl]-3H-benzimidazol-5-yl]pyridin-2-one?

1-(cyclopropylmethyl)-4-[2-[[4-[[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]methyl]-2-pyridinyl]methyl]-3H-benzimidazol-5-yl]pyridin-2-one has a molecular weight of 564.61 g/mol, XLogP of 4.38, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(cyclopropylmethyl)-4-[2-[[4-[[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]methyl]-2-pyridinyl]methyl]-3H-benzimidazol-5-yl]pyridin-2-one is sourced from PubChem (CID 159712559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).