N-[2-[[1-[4-(5-ethenylpyrimidin-2-yl)oxycyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

C25H28F3N5O3 — CID 91095016

About N-[2-[[1-[4-(5-ethenylpyrimidin-2-yl)oxycyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

N-[2-[[1-[4-(5-ethenylpyrimidin-2-yl)oxycyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 91095016) has the molecular formula C25H28F3N5O3 and a molecular weight of 503.53 g/mol. Its IUPAC name is N-[2-[[1-[4-(5-ethenylpyrimidin-2-yl)oxycyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[[1-[4-(5-ethenylpyrimidin-2-yl)oxycyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 91095016
• Molecular Formula: C25H28F3N5O3
• Molecular Weight: 503.53 g/mol
• Exact Mass: 503.21
• IUPAC Name: N-[2-[[1-[4-(5-ethenylpyrimidin-2-yl)oxycyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
• SMILES: C=Cc1cnc(OC2CCC(N3CC(NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)nc1
• InChI: InChI=1S/C25H28F3N5O3/c1-2-16-11-30-24(31-12-16)36-21-8-6-20(7-9-21)33-14-19(15-33)32-22(34)13-29-23(35)17-4-3-5-18(10-17)25(26,27)28/h2-5,10-12,19-21H,1,6-9,13-15H2,(H,29,35)(H,32,34)
• InChIKey: QNGPJQVXARNGAY-UHFFFAOYSA-N
• XLogP: 3.06
• TPSA: 96.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.53
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[2-[[1-[4-(5-ethenylpyrimidin-2-yl)oxycyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 91095016) is N-[2-[[1-[4-(5-ethenylpyrimidin-2-yl)oxycyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

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

The canonical SMILES for N-[2-[[1-[4-(5-ethenylpyrimidin-2-yl)oxycyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is C=Cc1cnc(OC2CCC(N3CC(NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)nc1.

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

The InChIKey is QNGPJQVXARNGAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N5O3/c1-2-16-11-30-24(31-12-16)36-21-8-6-20(7-9-21)33-14-19(15-33)32-22(34)13-29-23(35)17-4-3-5-18(10-17)25(26,27)28/h2-5,10-12,19-21H,1,6-9,13-15H2,(H,29,35)(H,32,34).

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

N-[2-[[1-[4-(5-ethenylpyrimidin-2-yl)oxycyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 503.53 g/mol, XLogP of 3.06, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[1-[4-(5-ethenylpyrimidin-2-yl)oxycyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 91095016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).