trans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-(2-purin-9-ylethyl)amino]-2-phenylcyclopropane-1-carboxylic acid;2,2,2-trifluoroacetic acid

C31H25ClF3N5O6S — CID 44582139

About trans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-(2-purin-9-ylethyl)amino]-2-phenylcyclopropane-1-carboxylic acid;2,2,2-trifluoroacetic acid

trans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-(2-purin-9-ylethyl)amino]-2-phenylcyclopropane-1-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 44582139) has the molecular formula C31H25ClF3N5O6S and a molecular weight of 688.08 g/mol. Its IUPAC name is trans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-(2-purin-9-ylethyl)amino]-2-phenylcyclopropane-1-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: trans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-(2-purin-9-ylethyl)amino]-2-phenylcyclopropane-1-carboxylic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 44582139
• Molecular Formula: C31H25ClF3N5O6S
• Molecular Weight: 688.08 g/mol
• Exact Mass: 687.12
• IUPAC Name: trans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-(2-purin-9-ylethyl)amino]-2-phenylcyclopropane-1-carboxylic acid;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.O=C(O)[C@@]1(N(CCn2cnc3cncnc32)S(=O)(=O)c2ccc(-c3ccc(Cl)cc3)cc2)C[C@H]1c1ccccc1
• InChI: InChI=1S/C29H24ClN5O4S.C2HF3O2/c30-23-10-6-20(7-11-23)21-8-12-24(13-9-21)40(38,39)35(15-14-34-19-33-26-17-31-18-32-27(26)34)29(28(36)37)16-25(29)22-4-2-1-3-5-22;3-2(4,5)1(6)7/h1-13,17-19,25H,14-16H2,(H,36,37);(H,6,7)/t25-,29+;/m0./s1
• InChIKey: VXTFFNOXYOQUEV-UUYKXHNNSA-N
• XLogP: 5.48
• TPSA: 155.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.08
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-(2-purin-9-ylethyl)amino]-2-phenylcyclopropane-1-carboxylic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of trans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-(2-purin-9-ylethyl)amino]-2-phenylcyclopropane-1-carboxylic acid;2,2,2-trifluoroacetic acid (CID 44582139) is trans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-(2-purin-9-ylethyl)amino]-2-phenylcyclopropane-1-carboxylic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for trans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-(2-purin-9-ylethyl)amino]-2-phenylcyclopropane-1-carboxylic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for trans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-(2-purin-9-ylethyl)amino]-2-phenylcyclopropane-1-carboxylic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)[C@@]1(N(CCn2cnc3cncnc32)S(=O)(=O)c2ccc(-c3ccc(Cl)cc3)cc2)C[C@H]1c1ccccc1.

What is the InChIKey of trans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-(2-purin-9-ylethyl)amino]-2-phenylcyclopropane-1-carboxylic acid;2,2,2-trifluoroacetic acid?

The InChIKey is VXTFFNOXYOQUEV-UUYKXHNNSA-N. The full InChI is InChI=1S/C29H24ClN5O4S.C2HF3O2/c30-23-10-6-20(7-11-23)21-8-12-24(13-9-21)40(38,39)35(15-14-34-19-33-26-17-31-18-32-27(26)34)29(28(36)37)16-25(29)22-4-2-1-3-5-22;3-2(4,5)1(6)7/h1-13,17-19,25H,14-16H2,(H,36,37);(H,6,7)/t25-,29+;/m0./s1.

What are the key properties of trans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-(2-purin-9-ylethyl)amino]-2-phenylcyclopropane-1-carboxylic acid;2,2,2-trifluoroacetic acid?

trans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-(2-purin-9-ylethyl)amino]-2-phenylcyclopropane-1-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 688.08 g/mol, XLogP of 5.48, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-(2-purin-9-ylethyl)amino]-2-phenylcyclopropane-1-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44582139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).