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

C37H46F5N3O5 — CID 126749115

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

1-[2-[(3S,5S)-1-[(4R)-1-(4,4-difluorocyclohexyl)-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-5-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid (PubChem CID 126749115) has the molecular formula C37H46F5N3O5 and a molecular weight of 707.78 g/mol. Its IUPAC name is 1-[2-[(3S,5S)-1-[(4R)-1-(4,4-difluorocyclohexyl)-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-5-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[(3S,5S)-1-[(4R)-1-(4,4-difluorocyclohexyl)-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-5-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
• PubChem CID: 126749115
• Molecular Formula: C37H46F5N3O5
• Molecular Weight: 707.78 g/mol
• Exact Mass: 707.34
• IUPAC Name: 1-[2-[(3S,5S)-1-[(4R)-1-(4,4-difluorocyclohexyl)-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-5-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
• SMILES: COC[C@@H]1C[C@@H](c2ccc(C(F)(F)F)cc2N2CCC(C(=O)O)CC2)CN1C(=O)C1CN(C2CCC(F)(F)CC2)C[C@H]1c1ccc(OC)cc1
• InChI: InChI=1S/C37H46F5N3O5/c1-49-22-28-17-25(30-8-5-26(37(40,41)42)18-33(30)43-15-11-24(12-16-43)35(47)48)19-45(28)34(46)32-21-44(27-9-13-36(38,39)14-10-27)20-31(32)23-3-6-29(50-2)7-4-23/h3-8,18,24-25,27-28,31-32H,9-17,19-22H2,1-2H3,(H,47,48)/t25-,28+,31+,32?/m1/s1
• InChIKey: LGHMXEIDQGPXHQ-VDIROJCESA-N
• XLogP: 6.64
• TPSA: 82.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.78
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[2-[(3S,5S)-1-[(4R)-1-(4,4-difluorocyclohexyl)-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-5-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid (CID 126749115) is 1-[2-[(3S,5S)-1-[(4R)-1-(4,4-difluorocyclohexyl)-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-5-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid.

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

The canonical SMILES for 1-[2-[(3S,5S)-1-[(4R)-1-(4,4-difluorocyclohexyl)-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-5-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid is COC[C@@H]1C[C@@H](c2ccc(C(F)(F)F)cc2N2CCC(C(=O)O)CC2)CN1C(=O)C1CN(C2CCC(F)(F)CC2)C[C@H]1c1ccc(OC)cc1.

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

The InChIKey is LGHMXEIDQGPXHQ-VDIROJCESA-N. The full InChI is InChI=1S/C37H46F5N3O5/c1-49-22-28-17-25(30-8-5-26(37(40,41)42)18-33(30)43-15-11-24(12-16-43)35(47)48)19-45(28)34(46)32-21-44(27-9-13-36(38,39)14-10-27)20-31(32)23-3-6-29(50-2)7-4-23/h3-8,18,24-25,27-28,31-32H,9-17,19-22H2,1-2H3,(H,47,48)/t25-,28+,31+,32?/m1/s1.

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

1-[2-[(3S,5S)-1-[(4R)-1-(4,4-difluorocyclohexyl)-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-5-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid has a molecular weight of 707.78 g/mol, XLogP of 6.64, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(3S,5S)-1-[(4R)-1-(4,4-difluorocyclohexyl)-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-5-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 126749115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).