1,1,1,3,3,3-hexafluoropropan-2-yl 4-methyl-4-[methyl-[[2-[4-[(2R)-pyrrolidine-2-carbonyl]oxypiperidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carboxylate

C29H37F9N4O4 — CID 166643647

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 4-methyl-4-[methyl-[[2-[4-[(2R)-pyrrolidine-2-carbonyl]oxypiperidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carboxylate
SMILESCN(Cc1ccc(C(F)(F)F)cc1N1CCC(OC(=O)[C@H]2CCCN2)CC1)C1(C)CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC1
InChIInChI=1S/C29H37F9N4O4/c1-26(9-14-42(15-10-26)25(44)46-24(28(33,34)35)29(36,37)38)40(2)17-18-5-6-19(27(30,31)32)16-22(18)41-12-7-20(8-13-41)45-23(43)21-4-3-11-39-21/h5-6,16,20-21,24,39H,3-4,7-15,17H2,1-2H3/t21-/m1/s1
InChIKeyORHFLUYYJXXDQC-OAQYLSRUSA-N
MW676.62 g/mol
LogP5.89
Rot. Bonds7

About 1,1,1,3,3,3-hexafluoropropan-2-yl 4-methyl-4-[methyl-[[2-[4-[(2R)-pyrrolidine-2-carbonyl]oxypiperidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl 4-methyl-4-[methyl-[[2-[4-[(2R)-pyrrolidine-2-carbonyl]oxypiperidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carboxylate (PubChem CID 166643647) has the molecular formula C29H37F9N4O4 and a molecular weight of 676.62 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-methyl-4-[methyl-[[2-[4-[(2R)-pyrrolidine-2-carbonyl]oxypiperidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-methyl-4-[methyl-[[2-[4-[(2R)-pyrrolidine-2-carbonyl]oxypiperidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carboxylate
PubChem CID166643647
Molecular FormulaC29H37F9N4O4
Molecular Weight676.62 g/mol
Exact Mass676.27
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-methyl-4-[methyl-[[2-[4-[(2R)-pyrrolidine-2-carbonyl]oxypiperidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carboxylate
SMILESCN(Cc1ccc(C(F)(F)F)cc1N1CCC(OC(=O)[C@H]2CCCN2)CC1)C1(C)CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC1
InChIInChI=1S/C29H37F9N4O4/c1-26(9-14-42(15-10-26)25(44)46-24(28(33,34)35)29(36,37)38)40(2)17-18-5-6-19(27(30,31)32)16-22(18)41-12-7-20(8-13-41)45-23(43)21-4-3-11-39-21/h5-6,16,20-21,24,39H,3-4,7-15,17H2,1-2H3/t21-/m1/s1
InChIKeyORHFLUYYJXXDQC-OAQYLSRUSA-N
XLogP5.89
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.62
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1,1,1,3,3,3-hexafluoropropan-2-yl 4-methyl-4-[methyl-[[2-[4-[(2R)-pyrrolidine-2-carbonyl]oxypiperidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-methyl-4-[methyl-[[2-[4-[(2R)-pyrrolidine-2-carbonyl]oxypiperidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-methyl-4-[methyl-[[2-[4-[(2R)-pyrrolidine-2-carbonyl]oxypiperidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carboxylate (CID 166643647) is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-methyl-4-[methyl-[[2-[4-[(2R)-pyrrolidine-2-carbonyl]oxypiperidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-methyl-4-[methyl-[[2-[4-[(2R)-pyrrolidine-2-carbonyl]oxypiperidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-methyl-4-[methyl-[[2-[4-[(2R)-pyrrolidine-2-carbonyl]oxypiperidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carboxylate is CN(Cc1ccc(C(F)(F)F)cc1N1CCC(OC(=O)[C@H]2CCCN2)CC1)C1(C)CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-methyl-4-[methyl-[[2-[4-[(2R)-pyrrolidine-2-carbonyl]oxypiperidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carboxylate?
The InChIKey is ORHFLUYYJXXDQC-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H37F9N4O4/c1-26(9-14-42(15-10-26)25(44)46-24(28(33,34)35)29(36,37)38)40(2)17-18-5-6-19(27(30,31)32)16-22(18)41-12-7-20(8-13-41)45-23(43)21-4-3-11-39-21/h5-6,16,20-21,24,39H,3-4,7-15,17H2,1-2H3/t21-/m1/s1.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-methyl-4-[methyl-[[2-[4-[(2R)-pyrrolidine-2-carbonyl]oxypiperidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 4-methyl-4-[methyl-[[2-[4-[(2R)-pyrrolidine-2-carbonyl]oxypiperidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carboxylate has a molecular weight of 676.62 g/mol, XLogP of 5.89, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-methyl-4-[methyl-[[2-[4-[(2R)-pyrrolidine-2-carbonyl]oxypiperidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 166643647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).