2-acetyl-N-[4-[4-(cyclopropylamino)-1,1,1-trifluoro-4-oxo-2-(trifluoromethyl)butan-2-yl]phenyl]-5-methylsulfinyl-1,3-dihydroisoindole-1-carboxamide

C26H25F6N3O4S — CID 142495500

IUPAC2-acetyl-N-[4-[4-(cyclopropylamino)-1,1,1-trifluoro-4-oxo-2-(trifluoromethyl)butan-2-yl]phenyl]-5-methylsulfinyl-1,3-dihydroisoindole-1-carboxamide
SMILESCC(=O)N1Cc2cc(S(C)=O)ccc2C1C(=O)Nc1ccc(C(CC(=O)NC2CC2)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C26H25F6N3O4S/c1-14(36)35-13-15-11-19(40(2)39)9-10-20(15)22(35)23(38)34-18-5-3-16(4-6-18)24(25(27,28)29,26(30,31)32)12-21(37)33-17-7-8-17/h3-6,9-11,17,22H,7-8,12-13H2,1-2H3,(H,33,37)(H,34,38)
InChIKeySVYZAEPBNBHBJA-UHFFFAOYSA-N
MW589.56 g/mol
LogP4.50
Rot. Bonds7

About 2-acetyl-N-[4-[4-(cyclopropylamino)-1,1,1-trifluoro-4-oxo-2-(trifluoromethyl)butan-2-yl]phenyl]-5-methylsulfinyl-1,3-dihydroisoindole-1-carboxamide

2-acetyl-N-[4-[4-(cyclopropylamino)-1,1,1-trifluoro-4-oxo-2-(trifluoromethyl)butan-2-yl]phenyl]-5-methylsulfinyl-1,3-dihydroisoindole-1-carboxamide (PubChem CID 142495500) has the molecular formula C26H25F6N3O4S and a molecular weight of 589.56 g/mol. Its IUPAC name is 2-acetyl-N-[4-[4-(cyclopropylamino)-1,1,1-trifluoro-4-oxo-2-(trifluoromethyl)butan-2-yl]phenyl]-5-methylsulfinyl-1,3-dihydroisoindole-1-carboxamide.

Molecular Properties

Compound Name2-acetyl-N-[4-[4-(cyclopropylamino)-1,1,1-trifluoro-4-oxo-2-(trifluoromethyl)butan-2-yl]phenyl]-5-methylsulfinyl-1,3-dihydroisoindole-1-carboxamide
PubChem CID142495500
Molecular FormulaC26H25F6N3O4S
Molecular Weight589.56 g/mol
Exact Mass589.15
IUPAC Name2-acetyl-N-[4-[4-(cyclopropylamino)-1,1,1-trifluoro-4-oxo-2-(trifluoromethyl)butan-2-yl]phenyl]-5-methylsulfinyl-1,3-dihydroisoindole-1-carboxamide
SMILESCC(=O)N1Cc2cc(S(C)=O)ccc2C1C(=O)Nc1ccc(C(CC(=O)NC2CC2)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C26H25F6N3O4S/c1-14(36)35-13-15-11-19(40(2)39)9-10-20(15)22(35)23(38)34-18-5-3-16(4-6-18)24(25(27,28)29,26(30,31)32)12-21(37)33-17-7-8-17/h3-6,9-11,17,22H,7-8,12-13H2,1-2H3,(H,33,37)(H,34,38)
InChIKeySVYZAEPBNBHBJA-UHFFFAOYSA-N
XLogP4.50
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.56
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-acetyl-N-[4-[4-(cyclopropylamino)-1,1,1-trifluoro-4-oxo-2-(trifluoromethyl)butan-2-yl]phenyl]-5-methylsulfinyl-1,3-dihydroisoindole-1-carboxamide with MolForge

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Related Compounds

CID 162610434
CID 162610434
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
methyl 3-[4-[(2-acetyl-5-sulfanyl-1,3-dihydroisoindole-1-carbonyl)amino]phenyl]-4,4,4-trifluoro-3-(trifluoromethyl)butanoate
CID 142495444
2-acetyl-N-[6-[cyclopropyl-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]-3-pyridinyl]-5-methylsulfinyl-1,3-dihydroisoindole-1-carboxamide
CID 146386002
CID 142495493
CID 142495493
2-acetyl-5-(2-hydroxypropylsulfonyl)-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide
CID 129224532
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
CID 142495511
CID 142495511
2-acetyl-5-methylsulfonyl-N-[4-(1,1,1-trifluoro-2-pyrrolidin-1-ylpropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide
CID 153079091
3-(4-aminophenyl)-N-cyclopropyl-4,4,4-trifluoro-3-(trifluoromethyl)butanamide
CID 137362430
2-acetyl-5-methylsulfonyl-N-[4-(1,1,1-trifluoro-2-morpholin-4-ylpropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide
CID 149080706

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-N-[4-[4-(cyclopropylamino)-1,1,1-trifluoro-4-oxo-2-(trifluoromethyl)butan-2-yl]phenyl]-5-methylsulfinyl-1,3-dihydroisoindole-1-carboxamide?
The IUPAC name of 2-acetyl-N-[4-[4-(cyclopropylamino)-1,1,1-trifluoro-4-oxo-2-(trifluoromethyl)butan-2-yl]phenyl]-5-methylsulfinyl-1,3-dihydroisoindole-1-carboxamide (CID 142495500) is 2-acetyl-N-[4-[4-(cyclopropylamino)-1,1,1-trifluoro-4-oxo-2-(trifluoromethyl)butan-2-yl]phenyl]-5-methylsulfinyl-1,3-dihydroisoindole-1-carboxamide.
What is the SMILES notation for 2-acetyl-N-[4-[4-(cyclopropylamino)-1,1,1-trifluoro-4-oxo-2-(trifluoromethyl)butan-2-yl]phenyl]-5-methylsulfinyl-1,3-dihydroisoindole-1-carboxamide?
The canonical SMILES for 2-acetyl-N-[4-[4-(cyclopropylamino)-1,1,1-trifluoro-4-oxo-2-(trifluoromethyl)butan-2-yl]phenyl]-5-methylsulfinyl-1,3-dihydroisoindole-1-carboxamide is CC(=O)N1Cc2cc(S(C)=O)ccc2C1C(=O)Nc1ccc(C(CC(=O)NC2CC2)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of 2-acetyl-N-[4-[4-(cyclopropylamino)-1,1,1-trifluoro-4-oxo-2-(trifluoromethyl)butan-2-yl]phenyl]-5-methylsulfinyl-1,3-dihydroisoindole-1-carboxamide?
The InChIKey is SVYZAEPBNBHBJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F6N3O4S/c1-14(36)35-13-15-11-19(40(2)39)9-10-20(15)22(35)23(38)34-18-5-3-16(4-6-18)24(25(27,28)29,26(30,31)32)12-21(37)33-17-7-8-17/h3-6,9-11,17,22H,7-8,12-13H2,1-2H3,(H,33,37)(H,34,38).
What are the key properties of 2-acetyl-N-[4-[4-(cyclopropylamino)-1,1,1-trifluoro-4-oxo-2-(trifluoromethyl)butan-2-yl]phenyl]-5-methylsulfinyl-1,3-dihydroisoindole-1-carboxamide?
2-acetyl-N-[4-[4-(cyclopropylamino)-1,1,1-trifluoro-4-oxo-2-(trifluoromethyl)butan-2-yl]phenyl]-5-methylsulfinyl-1,3-dihydroisoindole-1-carboxamide has a molecular weight of 589.56 g/mol, XLogP of 4.50, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-N-[4-[4-(cyclopropylamino)-1,1,1-trifluoro-4-oxo-2-(trifluoromethyl)butan-2-yl]phenyl]-5-methylsulfinyl-1,3-dihydroisoindole-1-carboxamide is sourced from PubChem (CID 142495500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).