1-[(3R,4R)-1-acetyl-4-[4-cyclopropyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-1,2,4-triazol-3-yl]pyrrolidin-3-yl]-2-(2,4-dimethylphenyl)ethanone

C27H35F3N4O3 — CID 158753015

IUPAC1-[(3R,4R)-1-acetyl-4-[4-cyclopropyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-1,2,4-triazol-3-yl]pyrrolidin-3-yl]-2-(2,4-dimethylphenyl)ethanone
SMILESCC(=O)N1C[C@H](C(=O)Cc2ccc(C)cc2C)[C@@H](c2nnc(CCOC(C)(C)C(F)(F)F)n2C2CC2)C1
InChIInChI=1S/C27H35F3N4O3/c1-16-6-7-19(17(2)12-16)13-23(36)21-14-33(18(3)35)15-22(21)25-32-31-24(34(25)20-8-9-20)10-11-37-26(4,5)27(28,29)30/h6-7,12,20-22H,8-11,13-15H2,1-5H3/t21-,22-/m0/s1
InChIKeyINSGODOHCQEBQC-VXKWHMMOSA-N
MW520.60 g/mol
LogP4.50
Rot. Bonds9

About 1-[(3R,4R)-1-acetyl-4-[4-cyclopropyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-1,2,4-triazol-3-yl]pyrrolidin-3-yl]-2-(2,4-dimethylphenyl)ethanone

1-[(3R,4R)-1-acetyl-4-[4-cyclopropyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-1,2,4-triazol-3-yl]pyrrolidin-3-yl]-2-(2,4-dimethylphenyl)ethanone (PubChem CID 158753015) has the molecular formula C27H35F3N4O3 and a molecular weight of 520.60 g/mol. Its IUPAC name is 1-[(3R,4R)-1-acetyl-4-[4-cyclopropyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-1,2,4-triazol-3-yl]pyrrolidin-3-yl]-2-(2,4-dimethylphenyl)ethanone.

Molecular Properties

Compound Name1-[(3R,4R)-1-acetyl-4-[4-cyclopropyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-1,2,4-triazol-3-yl]pyrrolidin-3-yl]-2-(2,4-dimethylphenyl)ethanone
PubChem CID158753015
Molecular FormulaC27H35F3N4O3
Molecular Weight520.60 g/mol
Exact Mass520.27
IUPAC Name1-[(3R,4R)-1-acetyl-4-[4-cyclopropyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-1,2,4-triazol-3-yl]pyrrolidin-3-yl]-2-(2,4-dimethylphenyl)ethanone
SMILESCC(=O)N1C[C@H](C(=O)Cc2ccc(C)cc2C)[C@@H](c2nnc(CCOC(C)(C)C(F)(F)F)n2C2CC2)C1
InChIInChI=1S/C27H35F3N4O3/c1-16-6-7-19(17(2)12-16)13-23(36)21-14-33(18(3)35)15-22(21)25-32-31-24(34(25)20-8-9-20)10-11-37-26(4,5)27(28,29)30/h6-7,12,20-22H,8-11,13-15H2,1-5H3/t21-,22-/m0/s1
InChIKeyINSGODOHCQEBQC-VXKWHMMOSA-N
XLogP4.50
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.60
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[(3R,4R)-1-acetyl-4-[4-cyclopropyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-1,2,4-triazol-3-yl]pyrrolidin-3-yl]-2-(2,4-dimethylphenyl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-1-acetyl-4-[4-cyclopropyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-1,2,4-triazol-3-yl]pyrrolidin-3-yl]-2-(2,4-dimethylphenyl)ethanone?
The IUPAC name of 1-[(3R,4R)-1-acetyl-4-[4-cyclopropyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-1,2,4-triazol-3-yl]pyrrolidin-3-yl]-2-(2,4-dimethylphenyl)ethanone (CID 158753015) is 1-[(3R,4R)-1-acetyl-4-[4-cyclopropyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-1,2,4-triazol-3-yl]pyrrolidin-3-yl]-2-(2,4-dimethylphenyl)ethanone.
What is the SMILES notation for 1-[(3R,4R)-1-acetyl-4-[4-cyclopropyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-1,2,4-triazol-3-yl]pyrrolidin-3-yl]-2-(2,4-dimethylphenyl)ethanone?
The canonical SMILES for 1-[(3R,4R)-1-acetyl-4-[4-cyclopropyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-1,2,4-triazol-3-yl]pyrrolidin-3-yl]-2-(2,4-dimethylphenyl)ethanone is CC(=O)N1C[C@H](C(=O)Cc2ccc(C)cc2C)[C@@H](c2nnc(CCOC(C)(C)C(F)(F)F)n2C2CC2)C1.
What is the InChIKey of 1-[(3R,4R)-1-acetyl-4-[4-cyclopropyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-1,2,4-triazol-3-yl]pyrrolidin-3-yl]-2-(2,4-dimethylphenyl)ethanone?
The InChIKey is INSGODOHCQEBQC-VXKWHMMOSA-N. The full InChI is InChI=1S/C27H35F3N4O3/c1-16-6-7-19(17(2)12-16)13-23(36)21-14-33(18(3)35)15-22(21)25-32-31-24(34(25)20-8-9-20)10-11-37-26(4,5)27(28,29)30/h6-7,12,20-22H,8-11,13-15H2,1-5H3/t21-,22-/m0/s1.
What are the key properties of 1-[(3R,4R)-1-acetyl-4-[4-cyclopropyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-1,2,4-triazol-3-yl]pyrrolidin-3-yl]-2-(2,4-dimethylphenyl)ethanone?
1-[(3R,4R)-1-acetyl-4-[4-cyclopropyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-1,2,4-triazol-3-yl]pyrrolidin-3-yl]-2-(2,4-dimethylphenyl)ethanone has a molecular weight of 520.60 g/mol, XLogP of 4.50, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-1-acetyl-4-[4-cyclopropyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-1,2,4-triazol-3-yl]pyrrolidin-3-yl]-2-(2,4-dimethylphenyl)ethanone is sourced from PubChem (CID 158753015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).