3,5-difluoro-4-[(3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidin-1-yl]benzoic acid;ethane

C32H34F2N2O2 — CID 91183060

About 3,5-difluoro-4-[(3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidin-1-yl]benzoic acid;ethane

3,5-difluoro-4-[(3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidin-1-yl]benzoic acid;ethane (PubChem CID 91183060) has the molecular formula C32H34F2N2O2 and a molecular weight of 516.63 g/mol. Its IUPAC name is 3,5-difluoro-4-[(3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidin-1-yl]benzoic acid;ethane.

Molecular Properties

• Compound Name: 3,5-difluoro-4-[(3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidin-1-yl]benzoic acid;ethane
• PubChem CID: 91183060
• Molecular Formula: C32H34F2N2O2
• Molecular Weight: 516.63 g/mol
• Exact Mass: 516.26
• IUPAC Name: 3,5-difluoro-4-[(3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidin-1-yl]benzoic acid;ethane
• SMILES: CC.C[C@@H](NC[C@H]1CN(c2c(F)cc(C(=O)O)cc2F)C[C@@H]1c1ccccc1)c1cccc2ccccc12
• InChI: InChI=1S/C30H28F2N2O2.C2H6/c1-19(24-13-7-11-20-10-5-6-12-25(20)24)33-16-23-17-34(18-26(23)21-8-3-2-4-9-21)29-27(31)14-22(30(35)36)15-28(29)32;1-2/h2-15,19,23,26,33H,16-18H2,1H3,(H,35,36);1-2H3/t19-,23+,26-;/m1./s1
• InChIKey: XXDKJBRYUPAJJO-SAGRFGCASA-N
• XLogP: 7.41
• TPSA: 52.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.63
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-[(3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidin-1-yl]benzoic acid;ethane?

The IUPAC name of 3,5-difluoro-4-[(3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidin-1-yl]benzoic acid;ethane (CID 91183060) is 3,5-difluoro-4-[(3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidin-1-yl]benzoic acid;ethane.

What is the SMILES notation for 3,5-difluoro-4-[(3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidin-1-yl]benzoic acid;ethane?

The canonical SMILES for 3,5-difluoro-4-[(3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidin-1-yl]benzoic acid;ethane is CC.C[C@@H](NC[C@H]1CN(c2c(F)cc(C(=O)O)cc2F)C[C@@H]1c1ccccc1)c1cccc2ccccc12.

What is the InChIKey of 3,5-difluoro-4-[(3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidin-1-yl]benzoic acid;ethane?

The InChIKey is XXDKJBRYUPAJJO-SAGRFGCASA-N. The full InChI is InChI=1S/C30H28F2N2O2.C2H6/c1-19(24-13-7-11-20-10-5-6-12-25(20)24)33-16-23-17-34(18-26(23)21-8-3-2-4-9-21)29-27(31)14-22(30(35)36)15-28(29)32;1-2/h2-15,19,23,26,33H,16-18H2,1H3,(H,35,36);1-2H3/t19-,23+,26-;/m1./s1.

What are the key properties of 3,5-difluoro-4-[(3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidin-1-yl]benzoic acid;ethane?

3,5-difluoro-4-[(3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidin-1-yl]benzoic acid;ethane has a molecular weight of 516.63 g/mol, XLogP of 7.41, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-difluoro-4-[(3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidin-1-yl]benzoic acid;ethane is sourced from PubChem (CID 91183060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).