1-[2-[(3S)-1-[(3R)-3-methoxy-1-(4-methoxycyclohexyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid

C30H42F3N3O5 — CID 130195625

About 1-[2-[(3S)-1-[(3R)-3-methoxy-1-(4-methoxycyclohexyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid

1-[2-[(3S)-1-[(3R)-3-methoxy-1-(4-methoxycyclohexyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid (PubChem CID 130195625) has the molecular formula C30H42F3N3O5 and a molecular weight of 581.68 g/mol. Its IUPAC name is 1-[2-[(3S)-1-[(3R)-3-methoxy-1-(4-methoxycyclohexyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[(3S)-1-[(3R)-3-methoxy-1-(4-methoxycyclohexyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
• PubChem CID: 130195625
• Molecular Formula: C30H42F3N3O5
• Molecular Weight: 581.68 g/mol
• Exact Mass: 581.31
• IUPAC Name: 1-[2-[(3S)-1-[(3R)-3-methoxy-1-(4-methoxycyclohexyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
• SMILES: COC1CCC(N2CC[C@](OC)(C(=O)N3CC[C@@H](c4ccc(C(F)(F)F)cc4N4CCC(C(=O)O)CC4)C3)C2)CC1
• InChI: InChI=1S/C30H42F3N3O5/c1-40-24-6-4-23(5-7-24)36-16-12-29(19-36,41-2)28(39)35-15-11-21(18-35)25-8-3-22(30(31,32)33)17-26(25)34-13-9-20(10-14-34)27(37)38/h3,8,17,20-21,23-24H,4-7,9-16,18-19H2,1-2H3,(H,37,38)/t21-,23?,24?,29-/m1/s1
• InChIKey: RSFRXUSXQDFWEV-LCKHRYNNSA-N
• XLogP: 4.37
• TPSA: 82.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.68
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[2-[(3S)-1-[(3R)-3-methoxy-1-(4-methoxycyclohexyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid (CID 130195625) is 1-[2-[(3S)-1-[(3R)-3-methoxy-1-(4-methoxycyclohexyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid.

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

The canonical SMILES for 1-[2-[(3S)-1-[(3R)-3-methoxy-1-(4-methoxycyclohexyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid is COC1CCC(N2CC[C@](OC)(C(=O)N3CC[C@@H](c4ccc(C(F)(F)F)cc4N4CCC(C(=O)O)CC4)C3)C2)CC1.

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

The InChIKey is RSFRXUSXQDFWEV-LCKHRYNNSA-N. The full InChI is InChI=1S/C30H42F3N3O5/c1-40-24-6-4-23(5-7-24)36-16-12-29(19-36,41-2)28(39)35-15-11-21(18-35)25-8-3-22(30(31,32)33)17-26(25)34-13-9-20(10-14-34)27(37)38/h3,8,17,20-21,23-24H,4-7,9-16,18-19H2,1-2H3,(H,37,38)/t21-,23?,24?,29-/m1/s1.

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

1-[2-[(3S)-1-[(3R)-3-methoxy-1-(4-methoxycyclohexyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid has a molecular weight of 581.68 g/mol, XLogP of 4.37, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(3S)-1-[(3R)-3-methoxy-1-(4-methoxycyclohexyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 130195625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).