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

C30H39F6N3O4 — CID 130195484

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

1-[2-[(3S,5S)-1-[(3R)-1-(4,4-difluorocyclohexyl)-3-fluoropyrrolidine-3-carbonyl]-5-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid (PubChem CID 130195484) has the molecular formula C30H39F6N3O4 and a molecular weight of 619.65 g/mol. Its IUPAC name is 1-[2-[(3S,5S)-1-[(3R)-1-(4,4-difluorocyclohexyl)-3-fluoropyrrolidine-3-carbonyl]-5-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[(3S,5S)-1-[(3R)-1-(4,4-difluorocyclohexyl)-3-fluoropyrrolidine-3-carbonyl]-5-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
• PubChem CID: 130195484
• Molecular Formula: C30H39F6N3O4
• Molecular Weight: 619.65 g/mol
• Exact Mass: 619.28
• IUPAC Name: 1-[2-[(3S,5S)-1-[(3R)-1-(4,4-difluorocyclohexyl)-3-fluoropyrrolidine-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)[C@@]1(F)CCN(C2CCC(F)(F)CC2)C1
• InChI: InChI=1S/C30H39F6N3O4/c1-43-17-23-14-20(16-39(23)27(42)28(31)10-13-38(18-28)22-4-8-29(32,33)9-5-22)24-3-2-21(30(34,35)36)15-25(24)37-11-6-19(7-12-37)26(40)41/h2-3,15,19-20,22-23H,4-14,16-18H2,1H3,(H,40,41)/t20-,23+,28-/m1/s1
• InChIKey: XNTUQAQBDPQRGN-FPUALCIBSA-N
• XLogP: 5.33
• TPSA: 73.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.65
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[2-[(3S,5S)-1-[(3R)-1-(4,4-difluorocyclohexyl)-3-fluoropyrrolidine-3-carbonyl]-5-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid (CID 130195484) is 1-[2-[(3S,5S)-1-[(3R)-1-(4,4-difluorocyclohexyl)-3-fluoropyrrolidine-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-[(3R)-1-(4,4-difluorocyclohexyl)-3-fluoropyrrolidine-3-carbonyl]-5-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid?

The canonical SMILES for 1-[2-[(3S,5S)-1-[(3R)-1-(4,4-difluorocyclohexyl)-3-fluoropyrrolidine-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)[C@@]1(F)CCN(C2CCC(F)(F)CC2)C1.

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

The InChIKey is XNTUQAQBDPQRGN-FPUALCIBSA-N. The full InChI is InChI=1S/C30H39F6N3O4/c1-43-17-23-14-20(16-39(23)27(42)28(31)10-13-38(18-28)22-4-8-29(32,33)9-5-22)24-3-2-21(30(34,35)36)15-25(24)37-11-6-19(7-12-37)26(40)41/h2-3,15,19-20,22-23H,4-14,16-18H2,1H3,(H,40,41)/t20-,23+,28-/m1/s1.

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

1-[2-[(3S,5S)-1-[(3R)-1-(4,4-difluorocyclohexyl)-3-fluoropyrrolidine-3-carbonyl]-5-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid has a molecular weight of 619.65 g/mol, XLogP of 5.33, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(3S,5S)-1-[(3R)-1-(4,4-difluorocyclohexyl)-3-fluoropyrrolidine-3-carbonyl]-5-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 130195484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).