4-[(2S)-3-amino-2-(dimethylamino)propyl]-2-chlorophenol;N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-3-pyrimidin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide;3-pyrimidin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid

C44H54Cl2F6N8O5 — CID 167566062

About 4-[(2S)-3-amino-2-(dimethylamino)propyl]-2-chlorophenol;N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-3-pyrimidin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide;3-pyrimidin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid

4-[(2S)-3-amino-2-(dimethylamino)propyl]-2-chlorophenol;N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-3-pyrimidin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide;3-pyrimidin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid (PubChem CID 167566062) has the molecular formula C44H54Cl2F6N8O5 and a molecular weight of 959.86 g/mol. Its IUPAC name is 4-[(2S)-3-amino-2-(dimethylamino)propyl]-2-chlorophenol;N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-3-pyrimidin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide;3-pyrimidin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid.

Molecular Properties

• Compound Name: 4-[(2S)-3-amino-2-(dimethylamino)propyl]-2-chlorophenol;N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-3-pyrimidin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide;3-pyrimidin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid
• PubChem CID: 167566062
• Molecular Formula: C44H54Cl2F6N8O5
• Molecular Weight: 959.86 g/mol
• Exact Mass: 958.35
• IUPAC Name: 4-[(2S)-3-amino-2-(dimethylamino)propyl]-2-chlorophenol;N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-3-pyrimidin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide;3-pyrimidin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid
• SMILES: CN(C)[C@H](CN)Cc1ccc(O)c(Cl)c1.CN(C)[C@H](CNC(=O)CC(c1ncccn1)C1(C(F)(F)F)CC1)Cc1ccc(O)c(Cl)c1.O=C(O)CC(c1ncccn1)C1(C(F)(F)F)CC1
• InChI: InChI=1S/C22H26ClF3N4O2.C11H17ClN2O.C11H11F3N2O2/c1-30(2)15(10-14-4-5-18(31)17(23)11-14)13-29-19(32)12-16(20-27-8-3-9-28-20)21(6-7-21)22(24,25)26;1-14(2)9(7-13)5-8-3-4-11(15)10(12)6-8;12-11(13,14)10(2-3-10)7(6-8(17)18)9-15-4-1-5-16-9/h3-5,8-9,11,15-16,31H,6-7,10,12-13H2,1-2H3,(H,29,32);3-4,6,9,15H,5,7,13H2,1-2H3;1,4-5,7H,2-3,6H2,(H,17,18)/t15-,16?;9-;/m00./s1
• InChIKey: FHLDYTJRYGUQEH-UFCUNNSQSA-N
• XLogP: 7.80
• TPSA: 190.92 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	959.86
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-3-amino-2-(dimethylamino)propyl]-2-chlorophenol;N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-3-pyrimidin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide;3-pyrimidin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid?

The IUPAC name of 4-[(2S)-3-amino-2-(dimethylamino)propyl]-2-chlorophenol;N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-3-pyrimidin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide;3-pyrimidin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid (CID 167566062) is 4-[(2S)-3-amino-2-(dimethylamino)propyl]-2-chlorophenol;N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-3-pyrimidin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide;3-pyrimidin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid.

What is the SMILES notation for 4-[(2S)-3-amino-2-(dimethylamino)propyl]-2-chlorophenol;N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-3-pyrimidin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide;3-pyrimidin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid?

The canonical SMILES for 4-[(2S)-3-amino-2-(dimethylamino)propyl]-2-chlorophenol;N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-3-pyrimidin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide;3-pyrimidin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid is CN(C)[C@H](CN)Cc1ccc(O)c(Cl)c1.CN(C)[C@H](CNC(=O)CC(c1ncccn1)C1(C(F)(F)F)CC1)Cc1ccc(O)c(Cl)c1.O=C(O)CC(c1ncccn1)C1(C(F)(F)F)CC1.

What is the InChIKey of 4-[(2S)-3-amino-2-(dimethylamino)propyl]-2-chlorophenol;N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-3-pyrimidin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide;3-pyrimidin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid?

The InChIKey is FHLDYTJRYGUQEH-UFCUNNSQSA-N. The full InChI is InChI=1S/C22H26ClF3N4O2.C11H17ClN2O.C11H11F3N2O2/c1-30(2)15(10-14-4-5-18(31)17(23)11-14)13-29-19(32)12-16(20-27-8-3-9-28-20)21(6-7-21)22(24,25)26;1-14(2)9(7-13)5-8-3-4-11(15)10(12)6-8;12-11(13,14)10(2-3-10)7(6-8(17)18)9-15-4-1-5-16-9/h3-5,8-9,11,15-16,31H,6-7,10,12-13H2,1-2H3,(H,29,32);3-4,6,9,15H,5,7,13H2,1-2H3;1,4-5,7H,2-3,6H2,(H,17,18)/t15-,16?;9-;/m00./s1.

What are the key properties of 4-[(2S)-3-amino-2-(dimethylamino)propyl]-2-chlorophenol;N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-3-pyrimidin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide;3-pyrimidin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid?

4-[(2S)-3-amino-2-(dimethylamino)propyl]-2-chlorophenol;N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-3-pyrimidin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide;3-pyrimidin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid has a molecular weight of 959.86 g/mol, XLogP of 7.80, 17 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S)-3-amino-2-(dimethylamino)propyl]-2-chlorophenol;N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-3-pyrimidin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide;3-pyrimidin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid is sourced from PubChem (CID 167566062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).