(2S,6R)-N-[(1R)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-N-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]-2,6-dimethylmorpholine-4-carboxamide

C32H41F3N6O2 — CID 53482818

IUPAC(2S,6R)-N-[(1R)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-N-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]-2,6-dimethylmorpholine-4-carboxamide
SMILESC[C@@H]1CN(C(=O)N(C[C@@H]2CNC[C@@H]2F)[C@@H](c2nc(-c3cc(F)ccc3F)nn2Cc2ccccc2)C(C)(C)C)C[C@H](C)O1
InChIInChI=1S/C32H41F3N6O2/c1-20-16-39(17-21(2)43-20)31(42)40(19-23-14-36-15-27(23)35)28(32(3,4)5)30-37-29(25-13-24(33)11-12-26(25)34)38-41(30)18-22-9-7-6-8-10-22/h6-13,20-21,23,27-28,36H,14-19H2,1-5H3/t20-,21+,23-,27-,28-/m0/s1
InChIKeyAWBVBYIKAUDSGH-KHNIKYAWSA-N
MW598.71 g/mol
LogP5.45
Rot. Bonds7

About (2S,6R)-N-[(1R)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-N-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]-2,6-dimethylmorpholine-4-carboxamide

(2S,6R)-N-[(1R)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-N-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]-2,6-dimethylmorpholine-4-carboxamide (PubChem CID 53482818) has the molecular formula C32H41F3N6O2 and a molecular weight of 598.71 g/mol. Its IUPAC name is (2S,6R)-N-[(1R)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-N-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]-2,6-dimethylmorpholine-4-carboxamide.

Molecular Properties

Compound Name(2S,6R)-N-[(1R)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-N-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]-2,6-dimethylmorpholine-4-carboxamide
PubChem CID53482818
Molecular FormulaC32H41F3N6O2
Molecular Weight598.71 g/mol
Exact Mass598.32
IUPAC Name(2S,6R)-N-[(1R)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-N-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]-2,6-dimethylmorpholine-4-carboxamide
SMILESC[C@@H]1CN(C(=O)N(C[C@@H]2CNC[C@@H]2F)[C@@H](c2nc(-c3cc(F)ccc3F)nn2Cc2ccccc2)C(C)(C)C)C[C@H](C)O1
InChIInChI=1S/C32H41F3N6O2/c1-20-16-39(17-21(2)43-20)31(42)40(19-23-14-36-15-27(23)35)28(32(3,4)5)30-37-29(25-13-24(33)11-12-26(25)34)38-41(30)18-22-9-7-6-8-10-22/h6-13,20-21,23,27-28,36H,14-19H2,1-5H3/t20-,21+,23-,27-,28-/m0/s1
InChIKeyAWBVBYIKAUDSGH-KHNIKYAWSA-N
XLogP5.45
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.71
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S,6R)-N-[(1R)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-N-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]-2,6-dimethylmorpholine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,6R)-N-[(1R)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-N-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]-2,6-dimethylmorpholine-4-carboxamide?
The IUPAC name of (2S,6R)-N-[(1R)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-N-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]-2,6-dimethylmorpholine-4-carboxamide (CID 53482818) is (2S,6R)-N-[(1R)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-N-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]-2,6-dimethylmorpholine-4-carboxamide.
What is the SMILES notation for (2S,6R)-N-[(1R)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-N-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]-2,6-dimethylmorpholine-4-carboxamide?
The canonical SMILES for (2S,6R)-N-[(1R)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-N-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]-2,6-dimethylmorpholine-4-carboxamide is C[C@@H]1CN(C(=O)N(C[C@@H]2CNC[C@@H]2F)[C@@H](c2nc(-c3cc(F)ccc3F)nn2Cc2ccccc2)C(C)(C)C)C[C@H](C)O1.
What is the InChIKey of (2S,6R)-N-[(1R)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-N-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]-2,6-dimethylmorpholine-4-carboxamide?
The InChIKey is AWBVBYIKAUDSGH-KHNIKYAWSA-N. The full InChI is InChI=1S/C32H41F3N6O2/c1-20-16-39(17-21(2)43-20)31(42)40(19-23-14-36-15-27(23)35)28(32(3,4)5)30-37-29(25-13-24(33)11-12-26(25)34)38-41(30)18-22-9-7-6-8-10-22/h6-13,20-21,23,27-28,36H,14-19H2,1-5H3/t20-,21+,23-,27-,28-/m0/s1.
What are the key properties of (2S,6R)-N-[(1R)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-N-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]-2,6-dimethylmorpholine-4-carboxamide?
(2S,6R)-N-[(1R)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-N-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]-2,6-dimethylmorpholine-4-carboxamide has a molecular weight of 598.71 g/mol, XLogP of 5.45, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-N-[(1R)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-N-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]-2,6-dimethylmorpholine-4-carboxamide is sourced from PubChem (CID 53482818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).