1-[(3R,4R)-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-1-(trifluoromethylsulfonyl)pyrrolidin-3-yl]-2-(2,4-dimethylphenyl)ethanone

C27H37F3N4O3S — CID 161129310

IUPAC1-[(3R,4R)-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-1-(trifluoromethylsulfonyl)pyrrolidin-3-yl]-2-(2,4-dimethylphenyl)ethanone
SMILESCc1ccc(CC(=O)[C@H]2CN(S(=O)(=O)C(F)(F)F)C[C@@H]2c2nnc(CCCC(C)(C)C)n2C2CC2)c(C)c1
InChIInChI=1S/C27H37F3N4O3S/c1-17-8-9-19(18(2)13-17)14-23(35)21-15-33(38(36,37)27(28,29)30)16-22(21)25-32-31-24(34(25)20-10-11-20)7-6-12-26(3,4)5/h8-9,13,20-22H,6-7,10-12,14-16H2,1-5H3/t21-,22-/m0/s1
InChIKeyULYXQWNXTODTLE-VXKWHMMOSA-N
MW554.68 g/mol
LogP5.28
Rot. Bonds9

About 1-[(3R,4R)-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-1-(trifluoromethylsulfonyl)pyrrolidin-3-yl]-2-(2,4-dimethylphenyl)ethanone

1-[(3R,4R)-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-1-(trifluoromethylsulfonyl)pyrrolidin-3-yl]-2-(2,4-dimethylphenyl)ethanone (PubChem CID 161129310) has the molecular formula C27H37F3N4O3S and a molecular weight of 554.68 g/mol. Its IUPAC name is 1-[(3R,4R)-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-1-(trifluoromethylsulfonyl)pyrrolidin-3-yl]-2-(2,4-dimethylphenyl)ethanone.

Molecular Properties

Compound Name1-[(3R,4R)-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-1-(trifluoromethylsulfonyl)pyrrolidin-3-yl]-2-(2,4-dimethylphenyl)ethanone
PubChem CID161129310
Molecular FormulaC27H37F3N4O3S
Molecular Weight554.68 g/mol
Exact Mass554.25
IUPAC Name1-[(3R,4R)-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-1-(trifluoromethylsulfonyl)pyrrolidin-3-yl]-2-(2,4-dimethylphenyl)ethanone
SMILESCc1ccc(CC(=O)[C@H]2CN(S(=O)(=O)C(F)(F)F)C[C@@H]2c2nnc(CCCC(C)(C)C)n2C2CC2)c(C)c1
InChIInChI=1S/C27H37F3N4O3S/c1-17-8-9-19(18(2)13-17)14-23(35)21-15-33(38(36,37)27(28,29)30)16-22(21)25-32-31-24(34(25)20-10-11-20)7-6-12-26(3,4)5/h8-9,13,20-22H,6-7,10-12,14-16H2,1-5H3/t21-,22-/m0/s1
InChIKeyULYXQWNXTODTLE-VXKWHMMOSA-N
XLogP5.28
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.68
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[(3R,4R)-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-1-(trifluoromethylsulfonyl)pyrrolidin-3-yl]-2-(2,4-dimethylphenyl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-1-(trifluoromethylsulfonyl)pyrrolidin-3-yl]-2-(2,4-dimethylphenyl)ethanone?
The IUPAC name of 1-[(3R,4R)-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-1-(trifluoromethylsulfonyl)pyrrolidin-3-yl]-2-(2,4-dimethylphenyl)ethanone (CID 161129310) is 1-[(3R,4R)-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-1-(trifluoromethylsulfonyl)pyrrolidin-3-yl]-2-(2,4-dimethylphenyl)ethanone.
What is the SMILES notation for 1-[(3R,4R)-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-1-(trifluoromethylsulfonyl)pyrrolidin-3-yl]-2-(2,4-dimethylphenyl)ethanone?
The canonical SMILES for 1-[(3R,4R)-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-1-(trifluoromethylsulfonyl)pyrrolidin-3-yl]-2-(2,4-dimethylphenyl)ethanone is Cc1ccc(CC(=O)[C@H]2CN(S(=O)(=O)C(F)(F)F)C[C@@H]2c2nnc(CCCC(C)(C)C)n2C2CC2)c(C)c1.
What is the InChIKey of 1-[(3R,4R)-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-1-(trifluoromethylsulfonyl)pyrrolidin-3-yl]-2-(2,4-dimethylphenyl)ethanone?
The InChIKey is ULYXQWNXTODTLE-VXKWHMMOSA-N. The full InChI is InChI=1S/C27H37F3N4O3S/c1-17-8-9-19(18(2)13-17)14-23(35)21-15-33(38(36,37)27(28,29)30)16-22(21)25-32-31-24(34(25)20-10-11-20)7-6-12-26(3,4)5/h8-9,13,20-22H,6-7,10-12,14-16H2,1-5H3/t21-,22-/m0/s1.
What are the key properties of 1-[(3R,4R)-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-1-(trifluoromethylsulfonyl)pyrrolidin-3-yl]-2-(2,4-dimethylphenyl)ethanone?
1-[(3R,4R)-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-1-(trifluoromethylsulfonyl)pyrrolidin-3-yl]-2-(2,4-dimethylphenyl)ethanone has a molecular weight of 554.68 g/mol, XLogP of 5.28, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-1-(trifluoromethylsulfonyl)pyrrolidin-3-yl]-2-(2,4-dimethylphenyl)ethanone is sourced from PubChem (CID 161129310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).