1-[2-[(3S,4R)-1-[(3S,4R)-4-(2-fluoro-4-methoxycyclohexa-1,3-dien-1-yl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid

C36H47F4N3O6 — CID 126749498

About 1-[2-[(3S,4R)-1-[(3S,4R)-4-(2-fluoro-4-methoxycyclohexa-1,3-dien-1-yl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid

1-[2-[(3S,4R)-1-[(3S,4R)-4-(2-fluoro-4-methoxycyclohexa-1,3-dien-1-yl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid (PubChem CID 126749498) has the molecular formula C36H47F4N3O6 and a molecular weight of 693.78 g/mol. Its IUPAC name is 1-[2-[(3S,4R)-1-[(3S,4R)-4-(2-fluoro-4-methoxycyclohexa-1,3-dien-1-yl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[(3S,4R)-1-[(3S,4R)-4-(2-fluoro-4-methoxycyclohexa-1,3-dien-1-yl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
• PubChem CID: 126749498
• Molecular Formula: C36H47F4N3O6
• Molecular Weight: 693.78 g/mol
• Exact Mass: 693.34
• IUPAC Name: 1-[2-[(3S,4R)-1-[(3S,4R)-4-(2-fluoro-4-methoxycyclohexa-1,3-dien-1-yl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
• SMILES: COC[C@H]1CN(C(=O)[C@@H]2CN(C3CCOCC3)C[C@H]2C2=C(F)C=C(OC)CC2)C[C@@H]1c1ccc(C(F)(F)F)cc1N1CCC(C(=O)O)CC1
• InChI: InChI=1S/C36H47F4N3O6/c1-47-21-23-17-43(18-29(23)28-5-3-24(36(38,39)40)15-33(28)41-11-7-22(8-12-41)35(45)46)34(44)31-20-42(25-9-13-49-14-10-25)19-30(31)27-6-4-26(48-2)16-32(27)37/h3,5,15-16,22-23,25,29-31H,4,6-14,17-21H2,1-2H3,(H,45,46)/t23-,29+,30+,31-/m1/s1
• InChIKey: FSMUABCCPPDPTB-RYSHCBBCSA-N
• XLogP: 5.47
• TPSA: 91.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.78
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[2-[(3S,4R)-1-[(3S,4R)-4-(2-fluoro-4-methoxycyclohexa-1,3-dien-1-yl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid (CID 126749498) is 1-[2-[(3S,4R)-1-[(3S,4R)-4-(2-fluoro-4-methoxycyclohexa-1,3-dien-1-yl)-1-(oxan-4-yl)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-[(3S,4R)-4-(2-fluoro-4-methoxycyclohexa-1,3-dien-1-yl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid?

The canonical SMILES for 1-[2-[(3S,4R)-1-[(3S,4R)-4-(2-fluoro-4-methoxycyclohexa-1,3-dien-1-yl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid is COC[C@H]1CN(C(=O)[C@@H]2CN(C3CCOCC3)C[C@H]2C2=C(F)C=C(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-[(3S,4R)-4-(2-fluoro-4-methoxycyclohexa-1,3-dien-1-yl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid?

The InChIKey is FSMUABCCPPDPTB-RYSHCBBCSA-N. The full InChI is InChI=1S/C36H47F4N3O6/c1-47-21-23-17-43(18-29(23)28-5-3-24(36(38,39)40)15-33(28)41-11-7-22(8-12-41)35(45)46)34(44)31-20-42(25-9-13-49-14-10-25)19-30(31)27-6-4-26(48-2)16-32(27)37/h3,5,15-16,22-23,25,29-31H,4,6-14,17-21H2,1-2H3,(H,45,46)/t23-,29+,30+,31-/m1/s1.

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

1-[2-[(3S,4R)-1-[(3S,4R)-4-(2-fluoro-4-methoxycyclohexa-1,3-dien-1-yl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid has a molecular weight of 693.78 g/mol, XLogP of 5.47, 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-[(3S,4R)-4-(2-fluoro-4-methoxycyclohexa-1,3-dien-1-yl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 126749498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).