N-[2-[4-(azetidin-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-4-[(2R)-2-hydroxypropoxy]-3-methoxybenzamide

C28H29F4N3O5 — CID 139332020

About N-[2-[4-(azetidin-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-4-[(2R)-2-hydroxypropoxy]-3-methoxybenzamide

N-[2-[4-(azetidin-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-4-[(2R)-2-hydroxypropoxy]-3-methoxybenzamide (PubChem CID 139332020) has the molecular formula C28H29F4N3O5 and a molecular weight of 563.55 g/mol. Its IUPAC name is N-[2-[4-(azetidin-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-4-[(2R)-2-hydroxypropoxy]-3-methoxybenzamide.

Molecular Properties

• Compound Name: N-[2-[4-(azetidin-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-4-[(2R)-2-hydroxypropoxy]-3-methoxybenzamide
• PubChem CID: 139332020
• Molecular Formula: C28H29F4N3O5
• Molecular Weight: 563.55 g/mol
• Exact Mass: 563.20
• IUPAC Name: N-[2-[4-(azetidin-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-4-[(2R)-2-hydroxypropoxy]-3-methoxybenzamide
• SMILES: COc1cc(C(=O)NCC(O)(c2cc(C3CCN3)cc(-c3ccc(F)cc3)n2)C(F)(F)F)ccc1OC[C@@H](C)O
• InChI: InChI=1S/C28H29F4N3O5/c1-16(36)14-40-23-8-5-18(12-24(23)39-2)26(37)34-15-27(38,28(30,31)32)25-13-19(21-9-10-33-21)11-22(35-25)17-3-6-20(29)7-4-17/h3-8,11-13,16,21,33,36,38H,9-10,14-15H2,1-2H3,(H,34,37)/t16-,21?,27?/m1/s1
• InChIKey: IUOUVYJMIVPRIC-KJTUPLASSA-N
• XLogP: 3.87
• TPSA: 112.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.55
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(azetidin-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-4-[(2R)-2-hydroxypropoxy]-3-methoxybenzamide?

The IUPAC name of N-[2-[4-(azetidin-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-4-[(2R)-2-hydroxypropoxy]-3-methoxybenzamide (CID 139332020) is N-[2-[4-(azetidin-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-4-[(2R)-2-hydroxypropoxy]-3-methoxybenzamide.

What is the SMILES notation for N-[2-[4-(azetidin-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-4-[(2R)-2-hydroxypropoxy]-3-methoxybenzamide?

The canonical SMILES for N-[2-[4-(azetidin-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-4-[(2R)-2-hydroxypropoxy]-3-methoxybenzamide is COc1cc(C(=O)NCC(O)(c2cc(C3CCN3)cc(-c3ccc(F)cc3)n2)C(F)(F)F)ccc1OC[C@@H](C)O.

What is the InChIKey of N-[2-[4-(azetidin-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-4-[(2R)-2-hydroxypropoxy]-3-methoxybenzamide?

The InChIKey is IUOUVYJMIVPRIC-KJTUPLASSA-N. The full InChI is InChI=1S/C28H29F4N3O5/c1-16(36)14-40-23-8-5-18(12-24(23)39-2)26(37)34-15-27(38,28(30,31)32)25-13-19(21-9-10-33-21)11-22(35-25)17-3-6-20(29)7-4-17/h3-8,11-13,16,21,33,36,38H,9-10,14-15H2,1-2H3,(H,34,37)/t16-,21?,27?/m1/s1.

What are the key properties of N-[2-[4-(azetidin-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-4-[(2R)-2-hydroxypropoxy]-3-methoxybenzamide?

N-[2-[4-(azetidin-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-4-[(2R)-2-hydroxypropoxy]-3-methoxybenzamide has a molecular weight of 563.55 g/mol, XLogP of 3.87, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-(azetidin-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-4-[(2R)-2-hydroxypropoxy]-3-methoxybenzamide is sourced from PubChem (CID 139332020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).