N-[2-[azetidin-3-yl-[4-(5-bromo-2-pyridinyl)-4-hydroxycyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

C24H26BrF3N4O3 — CID 67425123

About N-[2-[azetidin-3-yl-[4-(5-bromo-2-pyridinyl)-4-hydroxycyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

N-[2-[azetidin-3-yl-[4-(5-bromo-2-pyridinyl)-4-hydroxycyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 67425123) has the molecular formula C24H26BrF3N4O3 and a molecular weight of 555.40 g/mol. Its IUPAC name is N-[2-[azetidin-3-yl-[4-(5-bromo-2-pyridinyl)-4-hydroxycyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[azetidin-3-yl-[4-(5-bromo-2-pyridinyl)-4-hydroxycyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 67425123
• Molecular Formula: C24H26BrF3N4O3
• Molecular Weight: 555.40 g/mol
• Exact Mass: 554.11
• IUPAC Name: N-[2-[azetidin-3-yl-[4-(5-bromo-2-pyridinyl)-4-hydroxycyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
• SMILES: O=C(NCC(=O)N(C1CCC(O)(c2ccc(Br)cn2)CC1)C1CNC1)c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C24H26BrF3N4O3/c25-17-4-5-20(30-11-17)23(35)8-6-18(7-9-23)32(19-12-29-13-19)21(33)14-31-22(34)15-2-1-3-16(10-15)24(26,27)28/h1-5,10-11,18-19,29,35H,6-9,12-14H2,(H,31,34)
• InChIKey: UOIHXAFHVHBPRZ-UHFFFAOYSA-N
• XLogP: 3.22
• TPSA: 94.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.40
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[2-[azetidin-3-yl-[4-(5-bromo-2-pyridinyl)-4-hydroxycyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 67425123) is N-[2-[azetidin-3-yl-[4-(5-bromo-2-pyridinyl)-4-hydroxycyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

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

The canonical SMILES for N-[2-[azetidin-3-yl-[4-(5-bromo-2-pyridinyl)-4-hydroxycyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is O=C(NCC(=O)N(C1CCC(O)(c2ccc(Br)cn2)CC1)C1CNC1)c1cccc(C(F)(F)F)c1.

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

The InChIKey is UOIHXAFHVHBPRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26BrF3N4O3/c25-17-4-5-20(30-11-17)23(35)8-6-18(7-9-23)32(19-12-29-13-19)21(33)14-31-22(34)15-2-1-3-16(10-15)24(26,27)28/h1-5,10-11,18-19,29,35H,6-9,12-14H2,(H,31,34).

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

N-[2-[azetidin-3-yl-[4-(5-bromo-2-pyridinyl)-4-hydroxycyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 555.40 g/mol, XLogP of 3.22, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[azetidin-3-yl-[4-(5-bromo-2-pyridinyl)-4-hydroxycyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 67425123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).