N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-(3-methoxyphenoxy)pyrrolidin-2-yl]propan-2-yl]acetamide;hydrochloride

C22H27ClF2N2O4 — CID 68815198

About N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-(3-methoxyphenoxy)pyrrolidin-2-yl]propan-2-yl]acetamide;hydrochloride

N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-(3-methoxyphenoxy)pyrrolidin-2-yl]propan-2-yl]acetamide;hydrochloride (PubChem CID 68815198) has the molecular formula C22H27ClF2N2O4 and a molecular weight of 456.92 g/mol. Its IUPAC name is N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-(3-methoxyphenoxy)pyrrolidin-2-yl]propan-2-yl]acetamide;hydrochloride.

Molecular Properties

• Compound Name: N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-(3-methoxyphenoxy)pyrrolidin-2-yl]propan-2-yl]acetamide;hydrochloride
• PubChem CID: 68815198
• Molecular Formula: C22H27ClF2N2O4
• Molecular Weight: 456.92 g/mol
• Exact Mass: 456.16
• IUPAC Name: N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-(3-methoxyphenoxy)pyrrolidin-2-yl]propan-2-yl]acetamide;hydrochloride
• SMILES: COc1cccc(O[C@H]2CN[C@@H]([C@@H](O)[C@H](Cc3cc(F)cc(F)c3)NC(C)=O)C2)c1.Cl
• InChI: InChI=1S/C22H26F2N2O4.ClH/c1-13(27)26-21(8-14-6-15(23)9-16(24)7-14)22(28)20-11-19(12-25-20)30-18-5-3-4-17(10-18)29-2;/h3-7,9-10,19-22,25,28H,8,11-12H2,1-2H3,(H,26,27);1H/t19-,20-,21+,22-;/m1./s1
• InChIKey: BXKSBWMRACBXJU-YGRUNEGGSA-N
• XLogP: 2.61
• TPSA: 79.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.92
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-(3-methoxyphenoxy)pyrrolidin-2-yl]propan-2-yl]acetamide;hydrochloride?

The IUPAC name of N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-(3-methoxyphenoxy)pyrrolidin-2-yl]propan-2-yl]acetamide;hydrochloride (CID 68815198) is N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-(3-methoxyphenoxy)pyrrolidin-2-yl]propan-2-yl]acetamide;hydrochloride.

What is the SMILES notation for N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-(3-methoxyphenoxy)pyrrolidin-2-yl]propan-2-yl]acetamide;hydrochloride?

The canonical SMILES for N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-(3-methoxyphenoxy)pyrrolidin-2-yl]propan-2-yl]acetamide;hydrochloride is COc1cccc(O[C@H]2CN[C@@H]([C@@H](O)[C@H](Cc3cc(F)cc(F)c3)NC(C)=O)C2)c1.Cl.

What is the InChIKey of N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-(3-methoxyphenoxy)pyrrolidin-2-yl]propan-2-yl]acetamide;hydrochloride?

The InChIKey is BXKSBWMRACBXJU-YGRUNEGGSA-N. The full InChI is InChI=1S/C22H26F2N2O4.ClH/c1-13(27)26-21(8-14-6-15(23)9-16(24)7-14)22(28)20-11-19(12-25-20)30-18-5-3-4-17(10-18)29-2;/h3-7,9-10,19-22,25,28H,8,11-12H2,1-2H3,(H,26,27);1H/t19-,20-,21+,22-;/m1./s1.

What are the key properties of N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-(3-methoxyphenoxy)pyrrolidin-2-yl]propan-2-yl]acetamide;hydrochloride?

N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-(3-methoxyphenoxy)pyrrolidin-2-yl]propan-2-yl]acetamide;hydrochloride has a molecular weight of 456.92 g/mol, XLogP of 2.61, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-(3-methoxyphenoxy)pyrrolidin-2-yl]propan-2-yl]acetamide;hydrochloride is sourced from PubChem (CID 68815198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).