4-[2-[(3S,4R)-1-[(3R,4R)-3-fluoro-1-(4-methoxycyclohexyl)-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(hydroxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]benzoic acid

C38H42F4N2O6 — CID 130195878

About 4-[2-[(3S,4R)-1-[(3R,4R)-3-fluoro-1-(4-methoxycyclohexyl)-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(hydroxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]benzoic acid

4-[2-[(3S,4R)-1-[(3R,4R)-3-fluoro-1-(4-methoxycyclohexyl)-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(hydroxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]benzoic acid (PubChem CID 130195878) has the molecular formula C38H42F4N2O6 and a molecular weight of 698.75 g/mol. Its IUPAC name is 4-[2-[(3S,4R)-1-[(3R,4R)-3-fluoro-1-(4-methoxycyclohexyl)-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(hydroxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[2-[(3S,4R)-1-[(3R,4R)-3-fluoro-1-(4-methoxycyclohexyl)-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(hydroxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]benzoic acid
• PubChem CID: 130195878
• Molecular Formula: C38H42F4N2O6
• Molecular Weight: 698.75 g/mol
• Exact Mass: 698.30
• IUPAC Name: 4-[2-[(3S,4R)-1-[(3R,4R)-3-fluoro-1-(4-methoxycyclohexyl)-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(hydroxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]benzoic acid
• SMILES: COc1ccc([C@@H]2CN(C3CCC(OC)CC3)C[C@@]2(F)C(=O)N2C[C@H](CO)[C@@H](c3ccc(C(F)(F)F)cc3-c3ccc(C(=O)O)cc3)C2)cc1
• InChI: InChI=1S/C38H42F4N2O6/c1-49-29-12-7-24(8-13-29)34-20-44(28-10-14-30(50-2)15-11-28)22-37(34,39)36(48)43-18-26(21-45)33(19-43)31-16-9-27(38(40,41)42)17-32(31)23-3-5-25(6-4-23)35(46)47/h3-9,12-13,16-17,26,28,30,33-34,45H,10-11,14-15,18-22H2,1-2H3,(H,46,47)/t26-,28?,30?,33+,34+,37+/m1/s1
• InChIKey: YCKQTPGPDCJUST-XGFKTLQMSA-N
• XLogP: 6.38
• TPSA: 99.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.75
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3S,4R)-1-[(3R,4R)-3-fluoro-1-(4-methoxycyclohexyl)-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(hydroxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]benzoic acid?

The IUPAC name of 4-[2-[(3S,4R)-1-[(3R,4R)-3-fluoro-1-(4-methoxycyclohexyl)-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(hydroxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]benzoic acid (CID 130195878) is 4-[2-[(3S,4R)-1-[(3R,4R)-3-fluoro-1-(4-methoxycyclohexyl)-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(hydroxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]benzoic acid.

What is the SMILES notation for 4-[2-[(3S,4R)-1-[(3R,4R)-3-fluoro-1-(4-methoxycyclohexyl)-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(hydroxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]benzoic acid?

The canonical SMILES for 4-[2-[(3S,4R)-1-[(3R,4R)-3-fluoro-1-(4-methoxycyclohexyl)-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(hydroxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]benzoic acid is COc1ccc([C@@H]2CN(C3CCC(OC)CC3)C[C@@]2(F)C(=O)N2C[C@H](CO)[C@@H](c3ccc(C(F)(F)F)cc3-c3ccc(C(=O)O)cc3)C2)cc1.

What is the InChIKey of 4-[2-[(3S,4R)-1-[(3R,4R)-3-fluoro-1-(4-methoxycyclohexyl)-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(hydroxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]benzoic acid?

The InChIKey is YCKQTPGPDCJUST-XGFKTLQMSA-N. The full InChI is InChI=1S/C38H42F4N2O6/c1-49-29-12-7-24(8-13-29)34-20-44(28-10-14-30(50-2)15-11-28)22-37(34,39)36(48)43-18-26(21-45)33(19-43)31-16-9-27(38(40,41)42)17-32(31)23-3-5-25(6-4-23)35(46)47/h3-9,12-13,16-17,26,28,30,33-34,45H,10-11,14-15,18-22H2,1-2H3,(H,46,47)/t26-,28?,30?,33+,34+,37+/m1/s1.

What are the key properties of 4-[2-[(3S,4R)-1-[(3R,4R)-3-fluoro-1-(4-methoxycyclohexyl)-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(hydroxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]benzoic acid?

4-[2-[(3S,4R)-1-[(3R,4R)-3-fluoro-1-(4-methoxycyclohexyl)-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(hydroxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]benzoic acid has a molecular weight of 698.75 g/mol, XLogP of 6.38, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(3S,4R)-1-[(3R,4R)-3-fluoro-1-(4-methoxycyclohexyl)-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(hydroxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]benzoic acid is sourced from PubChem (CID 130195878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).