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

C35H44F3N3O5 — CID 155199397

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

1-[2-[1-[(3S,4R)-4-(4-methoxyphenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid (PubChem CID 155199397) has the molecular formula C35H44F3N3O5 and a molecular weight of 643.75 g/mol. Its IUPAC name is 1-[2-[1-[(3S,4R)-4-(4-methoxyphenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[1-[(3S,4R)-4-(4-methoxyphenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
• PubChem CID: 155199397
• Molecular Formula: C35H44F3N3O5
• Molecular Weight: 643.75 g/mol
• Exact Mass: 643.32
• IUPAC Name: 1-[2-[1-[(3S,4R)-4-(4-methoxyphenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
• SMILES: COc1ccc([C@@H]2CN(C3CCOCC3)C[C@H]2C(=O)N2CCC(c3ccc(C(F)(F)F)cc3N3CCC(C(=O)O)CC3)CC2)cc1
• InChI: InChI=1S/C35H44F3N3O5/c1-45-28-5-2-23(3-6-28)30-21-41(27-12-18-46-19-13-27)22-31(30)33(42)40-16-8-24(9-17-40)29-7-4-26(35(36,37)38)20-32(29)39-14-10-25(11-15-39)34(43)44/h2-7,20,24-25,27,30-31H,8-19,21-22H2,1H3,(H,43,44)/t30-,31+/m0/s1
• InChIKey: AGIYLUAPIPNZCD-IOWSJCHKSA-N
• XLogP: 5.62
• TPSA: 82.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.75
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[2-[1-[(3S,4R)-4-(4-methoxyphenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid (CID 155199397) is 1-[2-[1-[(3S,4R)-4-(4-methoxyphenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid.

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

The canonical SMILES for 1-[2-[1-[(3S,4R)-4-(4-methoxyphenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid is COc1ccc([C@@H]2CN(C3CCOCC3)C[C@H]2C(=O)N2CCC(c3ccc(C(F)(F)F)cc3N3CCC(C(=O)O)CC3)CC2)cc1.

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

The InChIKey is AGIYLUAPIPNZCD-IOWSJCHKSA-N. The full InChI is InChI=1S/C35H44F3N3O5/c1-45-28-5-2-23(3-6-28)30-21-41(27-12-18-46-19-13-27)22-31(30)33(42)40-16-8-24(9-17-40)29-7-4-26(35(36,37)38)20-32(29)39-14-10-25(11-15-39)34(43)44/h2-7,20,24-25,27,30-31H,8-19,21-22H2,1H3,(H,43,44)/t30-,31+/m0/s1.

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

1-[2-[1-[(3S,4R)-4-(4-methoxyphenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid has a molecular weight of 643.75 g/mol, XLogP of 5.62, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[1-[(3S,4R)-4-(4-methoxyphenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 155199397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).