2-chloro-N-cyclopropyl-N-methyl-4-[4-[[1-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)piperidin-4-yl]methyl]piperidin-1-yl]benzamide

C31H37ClF3N3O3 — CID 137355545

About 2-chloro-N-cyclopropyl-N-methyl-4-[4-[[1-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)piperidin-4-yl]methyl]piperidin-1-yl]benzamide

2-chloro-N-cyclopropyl-N-methyl-4-[4-[[1-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)piperidin-4-yl]methyl]piperidin-1-yl]benzamide (PubChem CID 137355545) has the molecular formula C31H37ClF3N3O3 and a molecular weight of 592.10 g/mol. Its IUPAC name is 2-chloro-N-cyclopropyl-N-methyl-4-[4-[[1-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)piperidin-4-yl]methyl]piperidin-1-yl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-cyclopropyl-N-methyl-4-[4-[[1-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)piperidin-4-yl]methyl]piperidin-1-yl]benzamide
• PubChem CID: 137355545
• Molecular Formula: C31H37ClF3N3O3
• Molecular Weight: 592.10 g/mol
• Exact Mass: 591.25
• IUPAC Name: 2-chloro-N-cyclopropyl-N-methyl-4-[4-[[1-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)piperidin-4-yl]methyl]piperidin-1-yl]benzamide
• SMILES: CN(C(=O)c1ccc(N2CCC(CC3CCN(C(=O)C(O)(c4ccccc4)C(F)(F)F)CC3)CC2)cc1Cl)C1CC1
• InChI: InChI=1S/C31H37ClF3N3O3/c1-36(24-7-8-24)28(39)26-10-9-25(20-27(26)32)37-15-11-21(12-16-37)19-22-13-17-38(18-14-22)29(40)30(41,31(33,34)35)23-5-3-2-4-6-23/h2-6,9-10,20-22,24,41H,7-8,11-19H2,1H3
• InChIKey: ODMQFPLHFBEBEN-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 64.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.10
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-cyclopropyl-N-methyl-4-[4-[[1-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)piperidin-4-yl]methyl]piperidin-1-yl]benzamide?

The IUPAC name of 2-chloro-N-cyclopropyl-N-methyl-4-[4-[[1-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)piperidin-4-yl]methyl]piperidin-1-yl]benzamide (CID 137355545) is 2-chloro-N-cyclopropyl-N-methyl-4-[4-[[1-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)piperidin-4-yl]methyl]piperidin-1-yl]benzamide.

What is the SMILES notation for 2-chloro-N-cyclopropyl-N-methyl-4-[4-[[1-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)piperidin-4-yl]methyl]piperidin-1-yl]benzamide?

The canonical SMILES for 2-chloro-N-cyclopropyl-N-methyl-4-[4-[[1-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)piperidin-4-yl]methyl]piperidin-1-yl]benzamide is CN(C(=O)c1ccc(N2CCC(CC3CCN(C(=O)C(O)(c4ccccc4)C(F)(F)F)CC3)CC2)cc1Cl)C1CC1.

What is the InChIKey of 2-chloro-N-cyclopropyl-N-methyl-4-[4-[[1-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)piperidin-4-yl]methyl]piperidin-1-yl]benzamide?

The InChIKey is ODMQFPLHFBEBEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37ClF3N3O3/c1-36(24-7-8-24)28(39)26-10-9-25(20-27(26)32)37-15-11-21(12-16-37)19-22-13-17-38(18-14-22)29(40)30(41,31(33,34)35)23-5-3-2-4-6-23/h2-6,9-10,20-22,24,41H,7-8,11-19H2,1H3.

What are the key properties of 2-chloro-N-cyclopropyl-N-methyl-4-[4-[[1-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)piperidin-4-yl]methyl]piperidin-1-yl]benzamide?

2-chloro-N-cyclopropyl-N-methyl-4-[4-[[1-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)piperidin-4-yl]methyl]piperidin-1-yl]benzamide has a molecular weight of 592.10 g/mol, XLogP of 5.87, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-cyclopropyl-N-methyl-4-[4-[[1-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)piperidin-4-yl]methyl]piperidin-1-yl]benzamide is sourced from PubChem (CID 137355545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).