2-acetyl-5-methylsulfonyl-N-[4-(1,1,1-trifluoro-2-pyrrolidin-1-ylpropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide

C25H28F3N3O4S — CID 153079091

IUPAC2-acetyl-5-methylsulfonyl-N-[4-(1,1,1-trifluoro-2-pyrrolidin-1-ylpropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide
SMILESCC(=O)N1Cc2cc(S(C)(=O)=O)ccc2C1C(=O)Nc1ccc(C(C)(N2CCCC2)C(F)(F)F)cc1
InChIInChI=1S/C25H28F3N3O4S/c1-16(32)31-15-17-14-20(36(3,34)35)10-11-21(17)22(31)23(33)29-19-8-6-18(7-9-19)24(2,25(26,27)28)30-12-4-5-13-30/h6-11,14,22H,4-5,12-13,15H2,1-3H3,(H,29,33)
InChIKeyVMXFNYSJLMJLHO-UHFFFAOYSA-N
MW523.58 g/mol
LogP4.01
Rot. Bonds5

About 2-acetyl-5-methylsulfonyl-N-[4-(1,1,1-trifluoro-2-pyrrolidin-1-ylpropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide

2-acetyl-5-methylsulfonyl-N-[4-(1,1,1-trifluoro-2-pyrrolidin-1-ylpropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide (PubChem CID 153079091) has the molecular formula C25H28F3N3O4S and a molecular weight of 523.58 g/mol. Its IUPAC name is 2-acetyl-5-methylsulfonyl-N-[4-(1,1,1-trifluoro-2-pyrrolidin-1-ylpropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide.

Molecular Properties

Compound Name2-acetyl-5-methylsulfonyl-N-[4-(1,1,1-trifluoro-2-pyrrolidin-1-ylpropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide
PubChem CID153079091
Molecular FormulaC25H28F3N3O4S
Molecular Weight523.58 g/mol
Exact Mass523.18
IUPAC Name2-acetyl-5-methylsulfonyl-N-[4-(1,1,1-trifluoro-2-pyrrolidin-1-ylpropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide
SMILESCC(=O)N1Cc2cc(S(C)(=O)=O)ccc2C1C(=O)Nc1ccc(C(C)(N2CCCC2)C(F)(F)F)cc1
InChIInChI=1S/C25H28F3N3O4S/c1-16(32)31-15-17-14-20(36(3,34)35)10-11-21(17)22(31)23(33)29-19-8-6-18(7-9-19)24(2,25(26,27)28)30-12-4-5-13-30/h6-11,14,22H,4-5,12-13,15H2,1-3H3,(H,29,33)
InChIKeyVMXFNYSJLMJLHO-UHFFFAOYSA-N
XLogP4.01
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.58
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-acetyl-5-methylsulfonyl-N-[4-(1,1,1-trifluoro-2-pyrrolidin-1-ylpropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

2-acetyl-5-methylsulfonyl-N-[4-(1,1,1-trifluoro-2-morpholin-4-ylpropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide
CID 149080706
2-acetyl-5-methylsulfonyl-N-[4-[1,1,1-trifluoro-2-(triazol-1-yl)propan-2-yl]phenyl]-1,3-dihydroisoindole-1-carboxamide
CID 159974064
2-acetyl-N-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxamide
CID 166846821
2-acetyl-N-[4-[1,1,1,3,3,3-hexafluoro-2-(oxan-4-ylamino)propan-2-yl]phenyl]-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxamide
CID 146473604
2-(1-fluorocyclopropanecarbonyl)-5-methylsulfonyl-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide
CID 129224500
2-(1-hydroxycyclopropanecarbonyl)-5-methylsulfonyl-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide
CID 129224486
2-(1-methoxycyclopentanecarbonyl)-5-methylsulfonyl-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide
CID 129224488
5-methylsulfonyl-2-(oxetane-2-carbonyl)-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide
CID 129224457
2-acetyl-5-(2-hydroxypropylsulfonyl)-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide
CID 129224532
1-[[4-[4-(cyclopropylamino)-1,1,1-trifluoro-4-oxo-2-(trifluoromethyl)butan-2-yl]phenyl]carbamoyl]-5-methylsulfonyl-1,3-dihydroisoindole-2-carboxylic acid
CID 146473813
benzyl 1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]-5-methylsulfonyl-1,3-dihydroisoindole-2-carboxylate
CID 135188626
1-[[4-[1,1,1,3,3,3-hexafluoro-2-(2-methyltetrazol-5-yl)propan-2-yl]phenyl]carbamoyl]-5-methylsulfonyl-1,3-dihydroisoindole-2-carboxylic acid
CID 137362899

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-5-methylsulfonyl-N-[4-(1,1,1-trifluoro-2-pyrrolidin-1-ylpropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide?
The IUPAC name of 2-acetyl-5-methylsulfonyl-N-[4-(1,1,1-trifluoro-2-pyrrolidin-1-ylpropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide (CID 153079091) is 2-acetyl-5-methylsulfonyl-N-[4-(1,1,1-trifluoro-2-pyrrolidin-1-ylpropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide.
What is the SMILES notation for 2-acetyl-5-methylsulfonyl-N-[4-(1,1,1-trifluoro-2-pyrrolidin-1-ylpropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide?
The canonical SMILES for 2-acetyl-5-methylsulfonyl-N-[4-(1,1,1-trifluoro-2-pyrrolidin-1-ylpropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide is CC(=O)N1Cc2cc(S(C)(=O)=O)ccc2C1C(=O)Nc1ccc(C(C)(N2CCCC2)C(F)(F)F)cc1.
What is the InChIKey of 2-acetyl-5-methylsulfonyl-N-[4-(1,1,1-trifluoro-2-pyrrolidin-1-ylpropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide?
The InChIKey is VMXFNYSJLMJLHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N3O4S/c1-16(32)31-15-17-14-20(36(3,34)35)10-11-21(17)22(31)23(33)29-19-8-6-18(7-9-19)24(2,25(26,27)28)30-12-4-5-13-30/h6-11,14,22H,4-5,12-13,15H2,1-3H3,(H,29,33).
What are the key properties of 2-acetyl-5-methylsulfonyl-N-[4-(1,1,1-trifluoro-2-pyrrolidin-1-ylpropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide?
2-acetyl-5-methylsulfonyl-N-[4-(1,1,1-trifluoro-2-pyrrolidin-1-ylpropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide has a molecular weight of 523.58 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-5-methylsulfonyl-N-[4-(1,1,1-trifluoro-2-pyrrolidin-1-ylpropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide is sourced from PubChem (CID 153079091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).