CID 162610434

C26H26F6N3O5S+ — CID 162610434

IUPAC—
SMILESCC(=O)N1Cc2cc([S+](C)(=O)O)ccc2C1C(=O)Nc1ccc(C(CC(=O)NC2CC2)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C26H25F6N3O5S/c1-14(36)35-13-15-11-19(41(2,39)40)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,(H2-,33,34,37,38,39,40)/p+1
InChIKeyRKCZLOIZTHGAEK-UHFFFAOYSA-O
MW606.57 g/mol
LogP4.72
Rot. Bonds7

About CID 162610434

CID 162610434 (PubChem CID 162610434) has the molecular formula C26H26F6N3O5S+ and a molecular weight of 606.57 g/mol.

Molecular Properties

Compound NameCID 162610434
PubChem CID162610434
Molecular FormulaC26H26F6N3O5S+
Molecular Weight606.57 g/mol
Exact Mass606.15
IUPAC Name—
SMILESCC(=O)N1Cc2cc([S+](C)(=O)O)ccc2C1C(=O)Nc1ccc(C(CC(=O)NC2CC2)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C26H25F6N3O5S/c1-14(36)35-13-15-11-19(41(2,39)40)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,(H2-,33,34,37,38,39,40)/p+1
InChIKeyRKCZLOIZTHGAEK-UHFFFAOYSA-O
XLogP4.72
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.57
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
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
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
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

Frequently Asked Questions

What is the IUPAC name of CID 162610434?
The IUPAC name of CID 162610434 (CID 162610434) is not available.
What is the SMILES notation for CID 162610434?
The canonical SMILES for CID 162610434 is CC(=O)N1Cc2cc([S+](C)(=O)O)ccc2C1C(=O)Nc1ccc(C(CC(=O)NC2CC2)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of CID 162610434?
The InChIKey is RKCZLOIZTHGAEK-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H25F6N3O5S/c1-14(36)35-13-15-11-19(41(2,39)40)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,(H2-,33,34,37,38,39,40)/p+1.
What are the key properties of CID 162610434?
CID 162610434 has a molecular weight of 606.57 g/mol, XLogP of 4.72, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162610434 is sourced from PubChem (CID 162610434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).