N-[1-[4-[(R)-cyclopropyl(hydroxy)methyl]-1-deuteriocyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide

C24H30F3N5O2 — CID 88547542

About N-[1-[4-[(R)-cyclopropyl(hydroxy)methyl]-1-deuteriocyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide

N-[1-[4-[(R)-cyclopropyl(hydroxy)methyl]-1-deuteriocyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide (PubChem CID 88547542) has the molecular formula C24H30F3N5O2 and a molecular weight of 478.54 g/mol. Its IUPAC name is N-[1-[4-[(R)-cyclopropyl(hydroxy)methyl]-1-deuteriocyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide.

Molecular Properties

• Compound Name: N-[1-[4-[(R)-cyclopropyl(hydroxy)methyl]-1-deuteriocyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide
• PubChem CID: 88547542
• Molecular Formula: C24H30F3N5O2
• Molecular Weight: 478.54 g/mol
• Exact Mass: 478.24
• IUPAC Name: N-[1-[4-[(R)-cyclopropyl(hydroxy)methyl]-1-deuteriocyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide
• SMILES: [2H]C1(N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CCC([C@H](O)C2CC2)CC1
• InChI: InChI=1S/C24H30F3N5O2/c25-24(26,27)16-5-8-20-19(9-16)23(30-13-29-20)28-10-21(33)31-17-11-32(12-17)18-6-3-15(4-7-18)22(34)14-1-2-14/h5,8-9,13-15,17-18,22,34H,1-4,6-7,10-12H2,(H,31,33)(H,28,29,30)/t15?,18?,22-/m1/s1/i18D
• InChIKey: ZQXPWGAEEMLFNC-OIPZIBFNSA-N
• XLogP: 3.19
• TPSA: 90.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.54
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[(R)-cyclopropyl(hydroxy)methyl]-1-deuteriocyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide?

The IUPAC name of N-[1-[4-[(R)-cyclopropyl(hydroxy)methyl]-1-deuteriocyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide (CID 88547542) is N-[1-[4-[(R)-cyclopropyl(hydroxy)methyl]-1-deuteriocyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide.

What is the SMILES notation for N-[1-[4-[(R)-cyclopropyl(hydroxy)methyl]-1-deuteriocyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide?

The canonical SMILES for N-[1-[4-[(R)-cyclopropyl(hydroxy)methyl]-1-deuteriocyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide is [2H]C1(N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CCC([C@H](O)C2CC2)CC1.

What is the InChIKey of N-[1-[4-[(R)-cyclopropyl(hydroxy)methyl]-1-deuteriocyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide?

The InChIKey is ZQXPWGAEEMLFNC-OIPZIBFNSA-N. The full InChI is InChI=1S/C24H30F3N5O2/c25-24(26,27)16-5-8-20-19(9-16)23(30-13-29-20)28-10-21(33)31-17-11-32(12-17)18-6-3-15(4-7-18)22(34)14-1-2-14/h5,8-9,13-15,17-18,22,34H,1-4,6-7,10-12H2,(H,31,33)(H,28,29,30)/t15?,18?,22-/m1/s1/i18D.

What are the key properties of N-[1-[4-[(R)-cyclopropyl(hydroxy)methyl]-1-deuteriocyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide?

N-[1-[4-[(R)-cyclopropyl(hydroxy)methyl]-1-deuteriocyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide has a molecular weight of 478.54 g/mol, XLogP of 3.19, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-[(R)-cyclopropyl(hydroxy)methyl]-1-deuteriocyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide is sourced from PubChem (CID 88547542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).