2-chloro-4-[[1-[1-[(2S)-2-(3,5-dichlorophenyl)-2-hydroxypropanoyl]piperidin-4-yl]azetidin-3-yl]amino]-N-(2,2-difluoroethyl)benzamide

C26H29Cl3F2N4O3 — CID 167618341

About 2-chloro-4-[[1-[1-[(2S)-2-(3,5-dichlorophenyl)-2-hydroxypropanoyl]piperidin-4-yl]azetidin-3-yl]amino]-N-(2,2-difluoroethyl)benzamide

2-chloro-4-[[1-[1-[(2S)-2-(3,5-dichlorophenyl)-2-hydroxypropanoyl]piperidin-4-yl]azetidin-3-yl]amino]-N-(2,2-difluoroethyl)benzamide (PubChem CID 167618341) has the molecular formula C26H29Cl3F2N4O3 and a molecular weight of 589.90 g/mol. Its IUPAC name is 2-chloro-4-[[1-[1-[(2S)-2-(3,5-dichlorophenyl)-2-hydroxypropanoyl]piperidin-4-yl]azetidin-3-yl]amino]-N-(2,2-difluoroethyl)benzamide.

Molecular Properties

• Compound Name: 2-chloro-4-[[1-[1-[(2S)-2-(3,5-dichlorophenyl)-2-hydroxypropanoyl]piperidin-4-yl]azetidin-3-yl]amino]-N-(2,2-difluoroethyl)benzamide
• PubChem CID: 167618341
• Molecular Formula: C26H29Cl3F2N4O3
• Molecular Weight: 589.90 g/mol
• Exact Mass: 588.13
• IUPAC Name: 2-chloro-4-[[1-[1-[(2S)-2-(3,5-dichlorophenyl)-2-hydroxypropanoyl]piperidin-4-yl]azetidin-3-yl]amino]-N-(2,2-difluoroethyl)benzamide
• SMILES: C[C@@](O)(C(=O)N1CCC(N2CC(Nc3ccc(C(=O)NCC(F)F)c(Cl)c3)C2)CC1)c1cc(Cl)cc(Cl)c1
• InChI: InChI=1S/C26H29Cl3F2N4O3/c1-26(38,15-8-16(27)10-17(28)9-15)25(37)34-6-4-20(5-7-34)35-13-19(14-35)33-18-2-3-21(22(29)11-18)24(36)32-12-23(30)31/h2-3,8-11,19-20,23,33,38H,4-7,12-14H2,1H3,(H,32,36)/t26-/m0/s1
• InChIKey: RXAVPSSKLADUHG-SANMLTNESA-N
• XLogP: 4.64
• TPSA: 84.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.90
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[1-[1-[(2S)-2-(3,5-dichlorophenyl)-2-hydroxypropanoyl]piperidin-4-yl]azetidin-3-yl]amino]-N-(2,2-difluoroethyl)benzamide?

The IUPAC name of 2-chloro-4-[[1-[1-[(2S)-2-(3,5-dichlorophenyl)-2-hydroxypropanoyl]piperidin-4-yl]azetidin-3-yl]amino]-N-(2,2-difluoroethyl)benzamide (CID 167618341) is 2-chloro-4-[[1-[1-[(2S)-2-(3,5-dichlorophenyl)-2-hydroxypropanoyl]piperidin-4-yl]azetidin-3-yl]amino]-N-(2,2-difluoroethyl)benzamide.

What is the SMILES notation for 2-chloro-4-[[1-[1-[(2S)-2-(3,5-dichlorophenyl)-2-hydroxypropanoyl]piperidin-4-yl]azetidin-3-yl]amino]-N-(2,2-difluoroethyl)benzamide?

The canonical SMILES for 2-chloro-4-[[1-[1-[(2S)-2-(3,5-dichlorophenyl)-2-hydroxypropanoyl]piperidin-4-yl]azetidin-3-yl]amino]-N-(2,2-difluoroethyl)benzamide is C[C@@](O)(C(=O)N1CCC(N2CC(Nc3ccc(C(=O)NCC(F)F)c(Cl)c3)C2)CC1)c1cc(Cl)cc(Cl)c1.

What is the InChIKey of 2-chloro-4-[[1-[1-[(2S)-2-(3,5-dichlorophenyl)-2-hydroxypropanoyl]piperidin-4-yl]azetidin-3-yl]amino]-N-(2,2-difluoroethyl)benzamide?

The InChIKey is RXAVPSSKLADUHG-SANMLTNESA-N. The full InChI is InChI=1S/C26H29Cl3F2N4O3/c1-26(38,15-8-16(27)10-17(28)9-15)25(37)34-6-4-20(5-7-34)35-13-19(14-35)33-18-2-3-21(22(29)11-18)24(36)32-12-23(30)31/h2-3,8-11,19-20,23,33,38H,4-7,12-14H2,1H3,(H,32,36)/t26-/m0/s1.

What are the key properties of 2-chloro-4-[[1-[1-[(2S)-2-(3,5-dichlorophenyl)-2-hydroxypropanoyl]piperidin-4-yl]azetidin-3-yl]amino]-N-(2,2-difluoroethyl)benzamide?

2-chloro-4-[[1-[1-[(2S)-2-(3,5-dichlorophenyl)-2-hydroxypropanoyl]piperidin-4-yl]azetidin-3-yl]amino]-N-(2,2-difluoroethyl)benzamide has a molecular weight of 589.90 g/mol, XLogP of 4.64, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-[[1-[1-[(2S)-2-(3,5-dichlorophenyl)-2-hydroxypropanoyl]piperidin-4-yl]azetidin-3-yl]amino]-N-(2,2-difluoroethyl)benzamide is sourced from PubChem (CID 167618341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).