N-[2-[[1-[4-(5-acetamido-2-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

C26H30F3N5O3 — CID 46945051

About N-[2-[[1-[4-(5-acetamido-2-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

N-[2-[[1-[4-(5-acetamido-2-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 46945051) has the molecular formula C26H30F3N5O3 and a molecular weight of 517.55 g/mol. Its IUPAC name is N-[2-[[1-[4-(5-acetamido-2-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[[1-[4-(5-acetamido-2-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 46945051
• Molecular Formula: C26H30F3N5O3
• Molecular Weight: 517.55 g/mol
• Exact Mass: 517.23
• IUPAC Name: N-[2-[[1-[4-(5-acetamido-2-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
• SMILES: CC(=O)Nc1ccc(C2CCC(N3CC(NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)nc1
• InChI: InChI=1S/C26H30F3N5O3/c1-16(35)32-20-7-10-23(30-12-20)17-5-8-22(9-6-17)34-14-21(15-34)33-24(36)13-31-25(37)18-3-2-4-19(11-18)26(27,28)29/h2-4,7,10-12,17,21-22H,5-6,8-9,13-15H2,1H3,(H,31,37)(H,32,35)(H,33,36)
• InChIKey: BDKFMHDWLXELLQ-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 103.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.55
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-[[1-[4-(5-acetamido-2-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[2-[[1-[4-(5-acetamido-2-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 46945051) is N-[2-[[1-[4-(5-acetamido-2-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[2-[[1-[4-(5-acetamido-2-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[2-[[1-[4-(5-acetamido-2-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is CC(=O)Nc1ccc(C2CCC(N3CC(NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)nc1.

What is the InChIKey of N-[2-[[1-[4-(5-acetamido-2-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?

The InChIKey is BDKFMHDWLXELLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3N5O3/c1-16(35)32-20-7-10-23(30-12-20)17-5-8-22(9-6-17)34-14-21(15-34)33-24(36)13-31-25(37)18-3-2-4-19(11-18)26(27,28)29/h2-4,7,10-12,17,21-22H,5-6,8-9,13-15H2,1H3,(H,31,37)(H,32,35)(H,33,36).

What are the key properties of N-[2-[[1-[4-(5-acetamido-2-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?

N-[2-[[1-[4-(5-acetamido-2-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 517.55 g/mol, XLogP of 3.32, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[1-[4-(5-acetamido-2-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 46945051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).