methyl 1-[2-[(3S,4R)-1-[(3R,4R)-1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate

C40H51F4N3O7 — CID 130195461

About methyl 1-[2-[(3S,4R)-1-[(3R,4R)-1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate

methyl 1-[2-[(3S,4R)-1-[(3R,4R)-1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate (PubChem CID 130195461) has the molecular formula C40H51F4N3O7 and a molecular weight of 761.85 g/mol. Its IUPAC name is methyl 1-[2-[(3S,4R)-1-[(3R,4R)-1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[2-[(3S,4R)-1-[(3R,4R)-1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate
• PubChem CID: 130195461
• Molecular Formula: C40H51F4N3O7
• Molecular Weight: 761.85 g/mol
• Exact Mass: 761.37
• IUPAC Name: methyl 1-[2-[(3S,4R)-1-[(3R,4R)-1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate
• SMILES: COC[C@H]1CN(C(=O)[C@]2(F)CN(C3CCC4(CC3)OCCO4)C[C@H]2c2ccc(OC)cc2)C[C@@H]1c1ccc(C(F)(F)F)cc1N1CCC(C(=O)OC)CC1
• InChI: InChI=1S/C40H51F4N3O7/c1-50-24-28-21-46(22-33(28)32-9-6-29(40(42,43)44)20-35(32)45-16-12-27(13-17-45)36(48)52-3)37(49)39(41)25-47(23-34(39)26-4-7-31(51-2)8-5-26)30-10-14-38(15-11-30)53-18-19-54-38/h4-9,20,27-28,30,33-34H,10-19,21-25H2,1-3H3/t28-,33+,34+,39+/m1/s1
• InChIKey: KMYWMMSRYSXRQB-DXNQKXTASA-N
• XLogP: 5.79
• TPSA: 90.01 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	761.85
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[(3S,4R)-1-[(3R,4R)-1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate?

The IUPAC name of methyl 1-[2-[(3S,4R)-1-[(3R,4R)-1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate (CID 130195461) is methyl 1-[2-[(3S,4R)-1-[(3R,4R)-1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate.

What is the SMILES notation for methyl 1-[2-[(3S,4R)-1-[(3R,4R)-1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate?

The canonical SMILES for methyl 1-[2-[(3S,4R)-1-[(3R,4R)-1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate is COC[C@H]1CN(C(=O)[C@]2(F)CN(C3CCC4(CC3)OCCO4)C[C@H]2c2ccc(OC)cc2)C[C@@H]1c1ccc(C(F)(F)F)cc1N1CCC(C(=O)OC)CC1.

What is the InChIKey of methyl 1-[2-[(3S,4R)-1-[(3R,4R)-1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate?

The InChIKey is KMYWMMSRYSXRQB-DXNQKXTASA-N. The full InChI is InChI=1S/C40H51F4N3O7/c1-50-24-28-21-46(22-33(28)32-9-6-29(40(42,43)44)20-35(32)45-16-12-27(13-17-45)36(48)52-3)37(49)39(41)25-47(23-34(39)26-4-7-31(51-2)8-5-26)30-10-14-38(15-11-30)53-18-19-54-38/h4-9,20,27-28,30,33-34H,10-19,21-25H2,1-3H3/t28-,33+,34+,39+/m1/s1.

What are the key properties of methyl 1-[2-[(3S,4R)-1-[(3R,4R)-1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate?

methyl 1-[2-[(3S,4R)-1-[(3R,4R)-1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate has a molecular weight of 761.85 g/mol, XLogP of 5.79, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[2-[(3S,4R)-1-[(3R,4R)-1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate is sourced from PubChem (CID 130195461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).