1-[2-[1-[(4R)-1-[2-(dimethylamino)-2-oxoethyl]-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid

C34H43F3N4O5 — CID 163684639

About 1-[2-[1-[(4R)-1-[2-(dimethylamino)-2-oxoethyl]-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid

1-[2-[1-[(4R)-1-[2-(dimethylamino)-2-oxoethyl]-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid (PubChem CID 163684639) has the molecular formula C34H43F3N4O5 and a molecular weight of 644.74 g/mol. Its IUPAC name is 1-[2-[1-[(4R)-1-[2-(dimethylamino)-2-oxoethyl]-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[1-[(4R)-1-[2-(dimethylamino)-2-oxoethyl]-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
• PubChem CID: 163684639
• Molecular Formula: C34H43F3N4O5
• Molecular Weight: 644.74 g/mol
• Exact Mass: 644.32
• IUPAC Name: 1-[2-[1-[(4R)-1-[2-(dimethylamino)-2-oxoethyl]-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
• SMILES: COc1ccc([C@@H]2CN(CC(=O)N(C)C)CC2C(=O)N2CCC(c3ccc(C(F)(F)F)cc3N3CCC(C(=O)O)CC3)CC2)cc1
• InChI: InChI=1S/C34H43F3N4O5/c1-38(2)31(42)21-39-19-28(22-4-7-26(46-3)8-5-22)29(20-39)32(43)41-16-10-23(11-17-41)27-9-6-25(34(35,36)37)18-30(27)40-14-12-24(13-15-40)33(44)45/h4-9,18,23-24,28-29H,10-17,19-21H2,1-3H3,(H,44,45)/t28-,29?/m0/s1
• InChIKey: JNTUUBPTPOOBPT-XLTVJXRZSA-N
• XLogP: 4.52
• TPSA: 93.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	644.74
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-[(4R)-1-[2-(dimethylamino)-2-oxoethyl]-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid?

The IUPAC name of 1-[2-[1-[(4R)-1-[2-(dimethylamino)-2-oxoethyl]-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid (CID 163684639) is 1-[2-[1-[(4R)-1-[2-(dimethylamino)-2-oxoethyl]-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid.

What is the SMILES notation for 1-[2-[1-[(4R)-1-[2-(dimethylamino)-2-oxoethyl]-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid?

The canonical SMILES for 1-[2-[1-[(4R)-1-[2-(dimethylamino)-2-oxoethyl]-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid is COc1ccc([C@@H]2CN(CC(=O)N(C)C)CC2C(=O)N2CCC(c3ccc(C(F)(F)F)cc3N3CCC(C(=O)O)CC3)CC2)cc1.

What is the InChIKey of 1-[2-[1-[(4R)-1-[2-(dimethylamino)-2-oxoethyl]-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid?

The InChIKey is JNTUUBPTPOOBPT-XLTVJXRZSA-N. The full InChI is InChI=1S/C34H43F3N4O5/c1-38(2)31(42)21-39-19-28(22-4-7-26(46-3)8-5-22)29(20-39)32(43)41-16-10-23(11-17-41)27-9-6-25(34(35,36)37)18-30(27)40-14-12-24(13-15-40)33(44)45/h4-9,18,23-24,28-29H,10-17,19-21H2,1-3H3,(H,44,45)/t28-,29?/m0/s1.

What are the key properties of 1-[2-[1-[(4R)-1-[2-(dimethylamino)-2-oxoethyl]-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid?

1-[2-[1-[(4R)-1-[2-(dimethylamino)-2-oxoethyl]-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid has a molecular weight of 644.74 g/mol, XLogP of 4.52, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[1-[(4R)-1-[2-(dimethylamino)-2-oxoethyl]-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 163684639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).