CID 142495493

C27H27F7N3O4S+ — CID 142495493

IUPAC—
SMILESCC(=O)N1Cc2cc([SH+](C)=O)ccc2C1C(=O)Nc1ccc(C(CC(=O)N2CC(C)(F)C2)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C27H26F7N3O4S/c1-15(38)37-12-16-10-19(42(3)41)8-9-20(16)22(37)23(40)35-18-6-4-17(5-7-18)25(26(29,30)31,27(32,33)34)11-21(39)36-13-24(2,28)14-36/h4-10,22H,11-14H2,1-3H3,(H,35,40)/p+1
InChIKeySGSWCMPDBWRLJI-UHFFFAOYSA-O
MW622.58 g/mol
LogP4.74
Rot. Bonds6

About CID 142495493

CID 142495493 (PubChem CID 142495493) has the molecular formula C27H27F7N3O4S+ and a molecular weight of 622.58 g/mol.

Molecular Properties

Compound NameCID 142495493
PubChem CID142495493
Molecular FormulaC27H27F7N3O4S+
Molecular Weight622.58 g/mol
Exact Mass622.16
IUPAC Name—
SMILESCC(=O)N1Cc2cc([SH+](C)=O)ccc2C1C(=O)Nc1ccc(C(CC(=O)N2CC(C)(F)C2)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C27H26F7N3O4S/c1-15(38)37-12-16-10-19(42(3)41)8-9-20(16)22(37)23(40)35-18-6-4-17(5-7-18)25(26(29,30)31,27(32,33)34)11-21(39)36-13-24(2,28)14-36/h4-10,22H,11-14H2,1-3H3,(H,35,40)/p+1
InChIKeySGSWCMPDBWRLJI-UHFFFAOYSA-O
XLogP4.74
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.58
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[4-[(2-acetyl-5-sulfanyl-1,3-dihydroisoindole-1-carbonyl)amino]phenyl]-4,4,4-trifluoro-3-(trifluoromethyl)butanoate
CID 142495444
CID 142495511
CID 142495511
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
CID 162610434
CID 162610434
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
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
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-5-methylsulfonyl-N-[4-(1,1,1-trifluoro-2-pyrrolidin-1-ylpropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide
CID 153079091
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-5-methylsulfonyl-N-[4-(1,1,1-trifluoro-2-morpholin-4-ylpropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide
CID 149080706
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
N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-(2-hydroxyacetyl)-5-(methylsulfamoyl)-1,3-dihydroisoindole-1-carboxamide
CID 129205401

Frequently Asked Questions

What is the IUPAC name of CID 142495493?
The IUPAC name of CID 142495493 (CID 142495493) is not available.
What is the SMILES notation for CID 142495493?
The canonical SMILES for CID 142495493 is CC(=O)N1Cc2cc([SH+](C)=O)ccc2C1C(=O)Nc1ccc(C(CC(=O)N2CC(C)(F)C2)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of CID 142495493?
The InChIKey is SGSWCMPDBWRLJI-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H26F7N3O4S/c1-15(38)37-12-16-10-19(42(3)41)8-9-20(16)22(37)23(40)35-18-6-4-17(5-7-18)25(26(29,30)31,27(32,33)34)11-21(39)36-13-24(2,28)14-36/h4-10,22H,11-14H2,1-3H3,(H,35,40)/p+1.
What are the key properties of CID 142495493?
CID 142495493 has a molecular weight of 622.58 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 142495493 is sourced from PubChem (CID 142495493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).