(2S)-2-amino-3-[4-[2-amino-6-[(1R)-1-[4-chloro-2-(4-methoxyphenyl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]cyclohex-3-en-1-yl]propanoic acid;hydrochloride

C28H29Cl2F3N4O4 — CID 142534297

About (2S)-2-amino-3-[4-[2-amino-6-[(1R)-1-[4-chloro-2-(4-methoxyphenyl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]cyclohex-3-en-1-yl]propanoic acid;hydrochloride

(2S)-2-amino-3-[4-[2-amino-6-[(1R)-1-[4-chloro-2-(4-methoxyphenyl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]cyclohex-3-en-1-yl]propanoic acid;hydrochloride (PubChem CID 142534297) has the molecular formula C28H29Cl2F3N4O4 and a molecular weight of 613.46 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-[2-amino-6-[(1R)-1-[4-chloro-2-(4-methoxyphenyl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]cyclohex-3-en-1-yl]propanoic acid;hydrochloride.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[4-[2-amino-6-[(1R)-1-[4-chloro-2-(4-methoxyphenyl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]cyclohex-3-en-1-yl]propanoic acid;hydrochloride
• PubChem CID: 142534297
• Molecular Formula: C28H29Cl2F3N4O4
• Molecular Weight: 613.46 g/mol
• Exact Mass: 612.15
• IUPAC Name: (2S)-2-amino-3-[4-[2-amino-6-[(1R)-1-[4-chloro-2-(4-methoxyphenyl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]cyclohex-3-en-1-yl]propanoic acid;hydrochloride
• SMILES: COc1ccc(-c2cc(Cl)ccc2[C@@H](Oc2cc(C3=CCC(C[C@H](N)C(=O)O)CC3)nc(N)n2)C(F)(F)F)cc1.Cl
• InChI: InChI=1S/C28H28ClF3N4O4.ClH/c1-39-19-9-6-16(7-10-19)21-13-18(29)8-11-20(21)25(28(30,31)32)40-24-14-23(35-27(34)36-24)17-4-2-15(3-5-17)12-22(33)26(37)38;/h4,6-11,13-15,22,25H,2-3,5,12,33H2,1H3,(H,37,38)(H2,34,35,36);1H/t15?,22-,25+;/m0./s1
• InChIKey: CAFRRRBPBXSSOE-DOASRAHHSA-N
• XLogP: 6.48
• TPSA: 133.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.46
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-[2-amino-6-[(1R)-1-[4-chloro-2-(4-methoxyphenyl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]cyclohex-3-en-1-yl]propanoic acid;hydrochloride?

The IUPAC name of (2S)-2-amino-3-[4-[2-amino-6-[(1R)-1-[4-chloro-2-(4-methoxyphenyl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]cyclohex-3-en-1-yl]propanoic acid;hydrochloride (CID 142534297) is (2S)-2-amino-3-[4-[2-amino-6-[(1R)-1-[4-chloro-2-(4-methoxyphenyl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]cyclohex-3-en-1-yl]propanoic acid;hydrochloride.

What is the SMILES notation for (2S)-2-amino-3-[4-[2-amino-6-[(1R)-1-[4-chloro-2-(4-methoxyphenyl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]cyclohex-3-en-1-yl]propanoic acid;hydrochloride?

The canonical SMILES for (2S)-2-amino-3-[4-[2-amino-6-[(1R)-1-[4-chloro-2-(4-methoxyphenyl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]cyclohex-3-en-1-yl]propanoic acid;hydrochloride is COc1ccc(-c2cc(Cl)ccc2[C@@H](Oc2cc(C3=CCC(C[C@H](N)C(=O)O)CC3)nc(N)n2)C(F)(F)F)cc1.Cl.

What is the InChIKey of (2S)-2-amino-3-[4-[2-amino-6-[(1R)-1-[4-chloro-2-(4-methoxyphenyl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]cyclohex-3-en-1-yl]propanoic acid;hydrochloride?

The InChIKey is CAFRRRBPBXSSOE-DOASRAHHSA-N. The full InChI is InChI=1S/C28H28ClF3N4O4.ClH/c1-39-19-9-6-16(7-10-19)21-13-18(29)8-11-20(21)25(28(30,31)32)40-24-14-23(35-27(34)36-24)17-4-2-15(3-5-17)12-22(33)26(37)38;/h4,6-11,13-15,22,25H,2-3,5,12,33H2,1H3,(H,37,38)(H2,34,35,36);1H/t15?,22-,25+;/m0./s1.

What are the key properties of (2S)-2-amino-3-[4-[2-amino-6-[(1R)-1-[4-chloro-2-(4-methoxyphenyl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]cyclohex-3-en-1-yl]propanoic acid;hydrochloride?

(2S)-2-amino-3-[4-[2-amino-6-[(1R)-1-[4-chloro-2-(4-methoxyphenyl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]cyclohex-3-en-1-yl]propanoic acid;hydrochloride has a molecular weight of 613.46 g/mol, XLogP of 6.48, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-[4-[2-amino-6-[(1R)-1-[4-chloro-2-(4-methoxyphenyl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]cyclohex-3-en-1-yl]propanoic acid;hydrochloride is sourced from PubChem (CID 142534297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).