N-[2-[4-(aminomethyl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoropropyl]-4-[(2R)-2-hydroxypropoxy]-3-methoxybenzamide

C26H26ClF4N3O4 — CID 144795788

About N-[2-[4-(aminomethyl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoropropyl]-4-[(2R)-2-hydroxypropoxy]-3-methoxybenzamide

N-[2-[4-(aminomethyl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoropropyl]-4-[(2R)-2-hydroxypropoxy]-3-methoxybenzamide (PubChem CID 144795788) has the molecular formula C26H26ClF4N3O4 and a molecular weight of 555.96 g/mol. Its IUPAC name is N-[2-[4-(aminomethyl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoropropyl]-4-[(2R)-2-hydroxypropoxy]-3-methoxybenzamide.

Molecular Properties

• Compound Name: N-[2-[4-(aminomethyl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoropropyl]-4-[(2R)-2-hydroxypropoxy]-3-methoxybenzamide
• PubChem CID: 144795788
• Molecular Formula: C26H26ClF4N3O4
• Molecular Weight: 555.96 g/mol
• Exact Mass: 555.15
• IUPAC Name: N-[2-[4-(aminomethyl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoropropyl]-4-[(2R)-2-hydroxypropoxy]-3-methoxybenzamide
• SMILES: COc1cc(C(=O)NCC(c2cc(CN)cc(-c3ccc(F)c(Cl)c3)n2)C(F)(F)F)ccc1OC[C@@H](C)O
• InChI: InChI=1S/C26H26ClF4N3O4/c1-14(35)13-38-23-6-4-17(10-24(23)37-2)25(36)33-12-18(26(29,30)31)22-8-15(11-32)7-21(34-22)16-3-5-20(28)19(27)9-16/h3-10,14,18,35H,11-13,32H2,1-2H3,(H,33,36)/t14-,18?/m1/s1
• InChIKey: XZGJRAXVMJETSK-IKJXHCRLSA-N
• XLogP: 4.84
• TPSA: 106.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.96
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(aminomethyl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoropropyl]-4-[(2R)-2-hydroxypropoxy]-3-methoxybenzamide?

The IUPAC name of N-[2-[4-(aminomethyl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoropropyl]-4-[(2R)-2-hydroxypropoxy]-3-methoxybenzamide (CID 144795788) is N-[2-[4-(aminomethyl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoropropyl]-4-[(2R)-2-hydroxypropoxy]-3-methoxybenzamide.

What is the SMILES notation for N-[2-[4-(aminomethyl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoropropyl]-4-[(2R)-2-hydroxypropoxy]-3-methoxybenzamide?

The canonical SMILES for N-[2-[4-(aminomethyl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoropropyl]-4-[(2R)-2-hydroxypropoxy]-3-methoxybenzamide is COc1cc(C(=O)NCC(c2cc(CN)cc(-c3ccc(F)c(Cl)c3)n2)C(F)(F)F)ccc1OC[C@@H](C)O.

What is the InChIKey of N-[2-[4-(aminomethyl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoropropyl]-4-[(2R)-2-hydroxypropoxy]-3-methoxybenzamide?

The InChIKey is XZGJRAXVMJETSK-IKJXHCRLSA-N. The full InChI is InChI=1S/C26H26ClF4N3O4/c1-14(35)13-38-23-6-4-17(10-24(23)37-2)25(36)33-12-18(26(29,30)31)22-8-15(11-32)7-21(34-22)16-3-5-20(28)19(27)9-16/h3-10,14,18,35H,11-13,32H2,1-2H3,(H,33,36)/t14-,18?/m1/s1.

What are the key properties of N-[2-[4-(aminomethyl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoropropyl]-4-[(2R)-2-hydroxypropoxy]-3-methoxybenzamide?

N-[2-[4-(aminomethyl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoropropyl]-4-[(2R)-2-hydroxypropoxy]-3-methoxybenzamide has a molecular weight of 555.96 g/mol, XLogP of 4.84, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-(aminomethyl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoropropyl]-4-[(2R)-2-hydroxypropoxy]-3-methoxybenzamide is sourced from PubChem (CID 144795788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).