2-chloro-N-methyl-N-(4,4,4-trifluorobutyl)-4-[[1-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]azetidin-3-yl]amino]benzamide

C29H33ClF6N4O3 — CID 166030912

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

2-chloro-N-methyl-N-(4,4,4-trifluorobutyl)-4-[[1-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]azetidin-3-yl]amino]benzamide (PubChem CID 166030912) has the molecular formula C29H33ClF6N4O3 and a molecular weight of 635.05 g/mol. Its IUPAC name is 2-chloro-N-methyl-N-(4,4,4-trifluorobutyl)-4-[[1-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]azetidin-3-yl]amino]benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-methyl-N-(4,4,4-trifluorobutyl)-4-[[1-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]azetidin-3-yl]amino]benzamide
• PubChem CID: 166030912
• Molecular Formula: C29H33ClF6N4O3
• Molecular Weight: 635.05 g/mol
• Exact Mass: 634.21
• IUPAC Name: 2-chloro-N-methyl-N-(4,4,4-trifluorobutyl)-4-[[1-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]azetidin-3-yl]amino]benzamide
• SMILES: CN(CCCC(F)(F)F)C(=O)c1ccc(NC2CN(C3CCN(C(=O)[C@](O)(c4ccccc4)C(F)(F)F)CC3)C2)cc1Cl
• InChI: InChI=1S/C29H33ClF6N4O3/c1-38(13-5-12-27(31,32)33)25(41)23-9-8-20(16-24(23)30)37-21-17-40(18-21)22-10-14-39(15-11-22)26(42)28(43,29(34,35)36)19-6-3-2-4-7-19/h2-4,6-9,16,21-22,37,43H,5,10-15,17-18H2,1H3/t28-/m1/s1
• InChIKey: GFRAIHKIXTUIGH-MUUNZHRXSA-N
• XLogP: 5.29
• TPSA: 76.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.05
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-chloro-N-methyl-N-(4,4,4-trifluorobutyl)-4-[[1-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]azetidin-3-yl]amino]benzamide (CID 166030912) is 2-chloro-N-methyl-N-(4,4,4-trifluorobutyl)-4-[[1-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]azetidin-3-yl]amino]benzamide.

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

The canonical SMILES for 2-chloro-N-methyl-N-(4,4,4-trifluorobutyl)-4-[[1-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]azetidin-3-yl]amino]benzamide is CN(CCCC(F)(F)F)C(=O)c1ccc(NC2CN(C3CCN(C(=O)[C@](O)(c4ccccc4)C(F)(F)F)CC3)C2)cc1Cl.

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

The InChIKey is GFRAIHKIXTUIGH-MUUNZHRXSA-N. The full InChI is InChI=1S/C29H33ClF6N4O3/c1-38(13-5-12-27(31,32)33)25(41)23-9-8-20(16-24(23)30)37-21-17-40(18-21)22-10-14-39(15-11-22)26(42)28(43,29(34,35)36)19-6-3-2-4-7-19/h2-4,6-9,16,21-22,37,43H,5,10-15,17-18H2,1H3/t28-/m1/s1.

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

2-chloro-N-methyl-N-(4,4,4-trifluorobutyl)-4-[[1-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]azetidin-3-yl]amino]benzamide has a molecular weight of 635.05 g/mol, XLogP of 5.29, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-methyl-N-(4,4,4-trifluorobutyl)-4-[[1-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]azetidin-3-yl]amino]benzamide is sourced from PubChem (CID 166030912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).