1-[2-[(3S,4R)-1-[(3R,4R)-1-(2,6-dimethyl-4-pyridinyl)-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid

C38H44F4N4O5 — CID 130195470

About 1-[2-[(3S,4R)-1-[(3R,4R)-1-(2,6-dimethyl-4-pyridinyl)-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid

1-[2-[(3S,4R)-1-[(3R,4R)-1-(2,6-dimethyl-4-pyridinyl)-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid (PubChem CID 130195470) has the molecular formula C38H44F4N4O5 and a molecular weight of 712.79 g/mol. Its IUPAC name is 1-[2-[(3S,4R)-1-[(3R,4R)-1-(2,6-dimethyl-4-pyridinyl)-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[(3S,4R)-1-[(3R,4R)-1-(2,6-dimethyl-4-pyridinyl)-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
• PubChem CID: 130195470
• Molecular Formula: C38H44F4N4O5
• Molecular Weight: 712.79 g/mol
• Exact Mass: 712.32
• IUPAC Name: 1-[2-[(3S,4R)-1-[(3R,4R)-1-(2,6-dimethyl-4-pyridinyl)-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
• SMILES: COC[C@H]1CN(C(=O)[C@]2(F)CN(c3cc(C)nc(C)c3)C[C@H]2c2ccc(OC)cc2)C[C@@H]1c1ccc(C(F)(F)F)cc1N1CCC(C(=O)O)CC1
• InChI: InChI=1S/C38H44F4N4O5/c1-23-15-29(16-24(2)43-23)46-20-33(25-5-8-30(51-4)9-6-25)37(39,22-46)36(49)45-18-27(21-50-3)32(19-45)31-10-7-28(38(40,41)42)17-34(31)44-13-11-26(12-14-44)35(47)48/h5-10,15-17,26-27,32-33H,11-14,18-22H2,1-4H3,(H,47,48)/t27-,32+,33+,37+/m1/s1
• InChIKey: ADCMMNQQOFQSAZ-NFQPKNNSSA-N
• XLogP: 6.23
• TPSA: 95.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.79
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3S,4R)-1-[(3R,4R)-1-(2,6-dimethyl-4-pyridinyl)-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid?

The IUPAC name of 1-[2-[(3S,4R)-1-[(3R,4R)-1-(2,6-dimethyl-4-pyridinyl)-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid (CID 130195470) is 1-[2-[(3S,4R)-1-[(3R,4R)-1-(2,6-dimethyl-4-pyridinyl)-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid.

What is the SMILES notation for 1-[2-[(3S,4R)-1-[(3R,4R)-1-(2,6-dimethyl-4-pyridinyl)-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid?

The canonical SMILES for 1-[2-[(3S,4R)-1-[(3R,4R)-1-(2,6-dimethyl-4-pyridinyl)-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid is COC[C@H]1CN(C(=O)[C@]2(F)CN(c3cc(C)nc(C)c3)C[C@H]2c2ccc(OC)cc2)C[C@@H]1c1ccc(C(F)(F)F)cc1N1CCC(C(=O)O)CC1.

What is the InChIKey of 1-[2-[(3S,4R)-1-[(3R,4R)-1-(2,6-dimethyl-4-pyridinyl)-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid?

The InChIKey is ADCMMNQQOFQSAZ-NFQPKNNSSA-N. The full InChI is InChI=1S/C38H44F4N4O5/c1-23-15-29(16-24(2)43-23)46-20-33(25-5-8-30(51-4)9-6-25)37(39,22-46)36(49)45-18-27(21-50-3)32(19-45)31-10-7-28(38(40,41)42)17-34(31)44-13-11-26(12-14-44)35(47)48/h5-10,15-17,26-27,32-33H,11-14,18-22H2,1-4H3,(H,47,48)/t27-,32+,33+,37+/m1/s1.

What are the key properties of 1-[2-[(3S,4R)-1-[(3R,4R)-1-(2,6-dimethyl-4-pyridinyl)-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid?

1-[2-[(3S,4R)-1-[(3R,4R)-1-(2,6-dimethyl-4-pyridinyl)-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid has a molecular weight of 712.79 g/mol, XLogP of 6.23, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(3S,4R)-1-[(3R,4R)-1-(2,6-dimethyl-4-pyridinyl)-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 130195470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).