N-[5-[4-[5-[4-(cyclopropylmethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethoxy)benzamide

C29H29F3N8O2 — CID 70903014

About N-[5-[4-[5-[4-(cyclopropylmethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethoxy)benzamide

N-[5-[4-[5-[4-(cyclopropylmethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethoxy)benzamide (PubChem CID 70903014) has the molecular formula C29H29F3N8O2 and a molecular weight of 578.60 g/mol. Its IUPAC name is N-[5-[4-[5-[4-(cyclopropylmethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethoxy)benzamide.

Molecular Properties

• Compound Name: N-[5-[4-[5-[4-(cyclopropylmethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethoxy)benzamide
• PubChem CID: 70903014
• Molecular Formula: C29H29F3N8O2
• Molecular Weight: 578.60 g/mol
• Exact Mass: 578.24
• IUPAC Name: N-[5-[4-[5-[4-(cyclopropylmethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethoxy)benzamide
• SMILES: Cc1ncc(NC(=O)c2cccc(OC(F)(F)F)c2)cc1-n1cc(-c2cncc(N3CCN(CC4CC4)CC3)c2)nn1
• InChI: InChI=1S/C29H29F3N8O2/c1-19-27(13-23(15-34-19)35-28(41)21-3-2-4-25(12-21)42-29(30,31)32)40-18-26(36-37-40)22-11-24(16-33-14-22)39-9-7-38(8-10-39)17-20-5-6-20/h2-4,11-16,18,20H,5-10,17H2,1H3,(H,35,41)
• InChIKey: BNDWPAFILDPFLG-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 101.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.60
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-[5-[4-(cyclopropylmethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethoxy)benzamide?

The IUPAC name of N-[5-[4-[5-[4-(cyclopropylmethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethoxy)benzamide (CID 70903014) is N-[5-[4-[5-[4-(cyclopropylmethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethoxy)benzamide.

What is the SMILES notation for N-[5-[4-[5-[4-(cyclopropylmethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethoxy)benzamide?

The canonical SMILES for N-[5-[4-[5-[4-(cyclopropylmethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethoxy)benzamide is Cc1ncc(NC(=O)c2cccc(OC(F)(F)F)c2)cc1-n1cc(-c2cncc(N3CCN(CC4CC4)CC3)c2)nn1.

What is the InChIKey of N-[5-[4-[5-[4-(cyclopropylmethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethoxy)benzamide?

The InChIKey is BNDWPAFILDPFLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N8O2/c1-19-27(13-23(15-34-19)35-28(41)21-3-2-4-25(12-21)42-29(30,31)32)40-18-26(36-37-40)22-11-24(16-33-14-22)39-9-7-38(8-10-39)17-20-5-6-20/h2-4,11-16,18,20H,5-10,17H2,1H3,(H,35,41).

What are the key properties of N-[5-[4-[5-[4-(cyclopropylmethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethoxy)benzamide?

N-[5-[4-[5-[4-(cyclopropylmethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethoxy)benzamide has a molecular weight of 578.60 g/mol, XLogP of 4.72, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[4-[5-[4-(cyclopropylmethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethoxy)benzamide is sourced from PubChem (CID 70903014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).