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

C28H30ClF4N3O4 — CID 139444089

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

N-[2-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoropropyl]-4-[(2R)-2-hydroxypropoxy]-3-methoxybenzamide (PubChem CID 139444089) has the molecular formula C28H30ClF4N3O4 and a molecular weight of 584.01 g/mol. Its IUPAC name is N-[2-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoropropyl]-4-[(2R)-2-hydroxypropoxy]-3-methoxybenzamide.

Molecular Properties

• Compound Name: N-[2-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoropropyl]-4-[(2R)-2-hydroxypropoxy]-3-methoxybenzamide
• PubChem CID: 139444089
• Molecular Formula: C28H30ClF4N3O4
• Molecular Weight: 584.01 g/mol
• Exact Mass: 583.19
• IUPAC Name: N-[2-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoropropyl]-4-[(2R)-2-hydroxypropoxy]-3-methoxybenzamide
• SMILES: COc1cc(C(=O)NCC(c2cc(C(C)(C)N)cc(-c3ccc(F)c(Cl)c3)n2)C(F)(F)F)ccc1OC[C@@H](C)O
• InChI: InChI=1S/C28H30ClF4N3O4/c1-15(37)14-40-24-8-6-17(10-25(24)39-4)26(38)35-13-19(28(31,32)33)23-12-18(27(2,3)34)11-22(36-23)16-5-7-21(30)20(29)9-16/h5-12,15,19,37H,13-14,34H2,1-4H3,(H,35,38)/t15-,19?/m1/s1
• InChIKey: LXEFCOQYLSQNKD-NYRJJRHWSA-N
• XLogP: 5.58
• TPSA: 106.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.01
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[2-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoropropyl]-4-[(2R)-2-hydroxypropoxy]-3-methoxybenzamide (CID 139444089) is N-[2-[4-(2-aminopropan-2-yl)-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-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoropropyl]-4-[(2R)-2-hydroxypropoxy]-3-methoxybenzamide?

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

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

The InChIKey is LXEFCOQYLSQNKD-NYRJJRHWSA-N. The full InChI is InChI=1S/C28H30ClF4N3O4/c1-15(37)14-40-24-8-6-17(10-25(24)39-4)26(38)35-13-19(28(31,32)33)23-12-18(27(2,3)34)11-22(36-23)16-5-7-21(30)20(29)9-16/h5-12,15,19,37H,13-14,34H2,1-4H3,(H,35,38)/t15-,19?/m1/s1.

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

N-[2-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoropropyl]-4-[(2R)-2-hydroxypropoxy]-3-methoxybenzamide has a molecular weight of 584.01 g/mol, XLogP of 5.58, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoropropyl]-4-[(2R)-2-hydroxypropoxy]-3-methoxybenzamide is sourced from PubChem (CID 139444089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).