2-chloro-N-methyl-4-[4-[3-[methyl-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]amino]propyl]piperidin-1-yl]-N-propan-2-ylbenzamide

C30H39ClF3N3O4 — CID 142321282

About 2-chloro-N-methyl-4-[4-[3-[methyl-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]amino]propyl]piperidin-1-yl]-N-propan-2-ylbenzamide

2-chloro-N-methyl-4-[4-[3-[methyl-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]amino]propyl]piperidin-1-yl]-N-propan-2-ylbenzamide (PubChem CID 142321282) has the molecular formula C30H39ClF3N3O4 and a molecular weight of 598.11 g/mol. Its IUPAC name is 2-chloro-N-methyl-4-[4-[3-[methyl-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]amino]propyl]piperidin-1-yl]-N-propan-2-ylbenzamide.

Molecular Properties

• Compound Name: 2-chloro-N-methyl-4-[4-[3-[methyl-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]amino]propyl]piperidin-1-yl]-N-propan-2-ylbenzamide
• PubChem CID: 142321282
• Molecular Formula: C30H39ClF3N3O4
• Molecular Weight: 598.11 g/mol
• Exact Mass: 597.26
• IUPAC Name: 2-chloro-N-methyl-4-[4-[3-[methyl-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]amino]propyl]piperidin-1-yl]-N-propan-2-ylbenzamide
• SMILES: COc1cccc([C@@](O)(C(=O)N(C)CCCC2CCN(c3ccc(C(=O)N(C)C(C)C)c(Cl)c3)CC2)C(F)(F)F)c1
• InChI: InChI=1S/C30H39ClF3N3O4/c1-20(2)36(4)27(38)25-12-11-23(19-26(25)31)37-16-13-21(14-17-37)8-7-15-35(3)28(39)29(40,30(32,33)34)22-9-6-10-24(18-22)41-5/h6,9-12,18-21,40H,7-8,13-17H2,1-5H3/t29-/m1/s1
• InChIKey: YICRMLWASUNIHP-GDLZYMKVSA-N
• XLogP: 5.73
• TPSA: 73.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.11
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-methyl-4-[4-[3-[methyl-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]amino]propyl]piperidin-1-yl]-N-propan-2-ylbenzamide?

The IUPAC name of 2-chloro-N-methyl-4-[4-[3-[methyl-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]amino]propyl]piperidin-1-yl]-N-propan-2-ylbenzamide (CID 142321282) is 2-chloro-N-methyl-4-[4-[3-[methyl-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]amino]propyl]piperidin-1-yl]-N-propan-2-ylbenzamide.

What is the SMILES notation for 2-chloro-N-methyl-4-[4-[3-[methyl-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]amino]propyl]piperidin-1-yl]-N-propan-2-ylbenzamide?

The canonical SMILES for 2-chloro-N-methyl-4-[4-[3-[methyl-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]amino]propyl]piperidin-1-yl]-N-propan-2-ylbenzamide is COc1cccc([C@@](O)(C(=O)N(C)CCCC2CCN(c3ccc(C(=O)N(C)C(C)C)c(Cl)c3)CC2)C(F)(F)F)c1.

What is the InChIKey of 2-chloro-N-methyl-4-[4-[3-[methyl-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]amino]propyl]piperidin-1-yl]-N-propan-2-ylbenzamide?

The InChIKey is YICRMLWASUNIHP-GDLZYMKVSA-N. The full InChI is InChI=1S/C30H39ClF3N3O4/c1-20(2)36(4)27(38)25-12-11-23(19-26(25)31)37-16-13-21(14-17-37)8-7-15-35(3)28(39)29(40,30(32,33)34)22-9-6-10-24(18-22)41-5/h6,9-12,18-21,40H,7-8,13-17H2,1-5H3/t29-/m1/s1.

What are the key properties of 2-chloro-N-methyl-4-[4-[3-[methyl-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]amino]propyl]piperidin-1-yl]-N-propan-2-ylbenzamide?

2-chloro-N-methyl-4-[4-[3-[methyl-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]amino]propyl]piperidin-1-yl]-N-propan-2-ylbenzamide has a molecular weight of 598.11 g/mol, XLogP of 5.73, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-methyl-4-[4-[3-[methyl-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]amino]propyl]piperidin-1-yl]-N-propan-2-ylbenzamide is sourced from PubChem (CID 142321282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).