N-[2-[[1-[4-(6-cyclobutyloxy-3-pyridinyl)-4-hydroxycyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

C28H33F3N4O4 — CID 46241718

About N-[2-[[1-[4-(6-cyclobutyloxy-3-pyridinyl)-4-hydroxycyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

N-[2-[[1-[4-(6-cyclobutyloxy-3-pyridinyl)-4-hydroxycyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 46241718) has the molecular formula C28H33F3N4O4 and a molecular weight of 546.59 g/mol. Its IUPAC name is N-[2-[[1-[4-(6-cyclobutyloxy-3-pyridinyl)-4-hydroxycyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[[1-[4-(6-cyclobutyloxy-3-pyridinyl)-4-hydroxycyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 46241718
• Molecular Formula: C28H33F3N4O4
• Molecular Weight: 546.59 g/mol
• Exact Mass: 546.25
• IUPAC Name: N-[2-[[1-[4-(6-cyclobutyloxy-3-pyridinyl)-4-hydroxycyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
• SMILES: O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CN(C2CCC(O)(c3ccc(OC4CCC4)nc3)CC2)C1
• InChI: InChI=1S/C28H33F3N4O4/c29-28(30,31)19-4-1-3-18(13-19)26(37)33-15-24(36)34-21-16-35(17-21)22-9-11-27(38,12-10-22)20-7-8-25(32-14-20)39-23-5-2-6-23/h1,3-4,7-8,13-14,21-23,38H,2,5-6,9-12,15-17H2,(H,33,37)(H,34,36)
• InChIKey: OUYAIIRDPFHAEM-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 103.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.59
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-[[1-[4-(6-cyclobutyloxy-3-pyridinyl)-4-hydroxycyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[2-[[1-[4-(6-cyclobutyloxy-3-pyridinyl)-4-hydroxycyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 46241718) is N-[2-[[1-[4-(6-cyclobutyloxy-3-pyridinyl)-4-hydroxycyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[2-[[1-[4-(6-cyclobutyloxy-3-pyridinyl)-4-hydroxycyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[2-[[1-[4-(6-cyclobutyloxy-3-pyridinyl)-4-hydroxycyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CN(C2CCC(O)(c3ccc(OC4CCC4)nc3)CC2)C1.

What is the InChIKey of N-[2-[[1-[4-(6-cyclobutyloxy-3-pyridinyl)-4-hydroxycyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?

The InChIKey is OUYAIIRDPFHAEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F3N4O4/c29-28(30,31)19-4-1-3-18(13-19)26(37)33-15-24(36)34-21-16-35(17-21)22-9-11-27(38,12-10-22)20-7-8-25(32-14-20)39-23-5-2-6-23/h1,3-4,7-8,13-14,21-23,38H,2,5-6,9-12,15-17H2,(H,33,37)(H,34,36).

What are the key properties of N-[2-[[1-[4-(6-cyclobutyloxy-3-pyridinyl)-4-hydroxycyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?

N-[2-[[1-[4-(6-cyclobutyloxy-3-pyridinyl)-4-hydroxycyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 546.59 g/mol, XLogP of 3.39, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[1-[4-(6-cyclobutyloxy-3-pyridinyl)-4-hydroxycyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 46241718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).