1,1,1-trifluoro-N-[3-[N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindol-5-yl]methanesulfonamide

About 1,1,1-trifluoro-N-[3-[N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindol-5-yl]methanesulfonamide

1,1,1-trifluoro-N-[3-[N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindol-5-yl]methanesulfonamide (PubChem CID 91136327) has the molecular formula C29H29F3N4O3S and a molecular weight of 570.64 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-[3-[N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindol-5-yl]methanesulfonamide.

Molecular Properties

Compound Name	1,1,1-trifluoro-N-[3-[N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindol-5-yl]methanesulfonamide
PubChem CID	91136327
Molecular Formula	C29H29F3N4O3S
Molecular Weight	570.64 g/mol
Exact Mass	570.19
IUPAC Name	1,1,1-trifluoro-N-[3-[N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindol-5-yl]methanesulfonamide
SMILES	CC1CCN(Cc2ccc(/N=C(\c3ccccc3)C3C(=O)Nc4ccc(NS(=O)(=O)C(F)(F)F)cc43)cc2)CC1
InChI	InChI=1S/C29H29F3N4O3S/c1-19-13-15-36(16-14-19)18-20-7-9-22(10-8-20)33-27(21-5-3-2-4-6-21)26-24-17-23(11-12-25(24)34-28(26)37)35-40(38,39)29(30,31)32/h2-12,17,19,26,35H,13-16,18H2,1H3,(H,34,37)/b33-27+
InChIKey	BXXVNWBQJNKFMI-MUGXBBEHSA-N
XLogP	6.04
TPSA	90.87 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	7
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.64
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'imine_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-[3-[N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindol-5-yl]methanesulfonamide?

The IUPAC name of 1,1,1-trifluoro-N-[3-[N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindol-5-yl]methanesulfonamide (CID 91136327) is 1,1,1-trifluoro-N-[3-[N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindol-5-yl]methanesulfonamide.

What is the SMILES notation for 1,1,1-trifluoro-N-[3-[N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindol-5-yl]methanesulfonamide?

The canonical SMILES for 1,1,1-trifluoro-N-[3-[N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindol-5-yl]methanesulfonamide is CC1CCN(Cc2ccc(/N=C(\c3ccccc3)C3C(=O)Nc4ccc(NS(=O)(=O)C(F)(F)F)cc43)cc2)CC1.

What is the InChIKey of 1,1,1-trifluoro-N-[3-[N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindol-5-yl]methanesulfonamide?

The InChIKey is BXXVNWBQJNKFMI-MUGXBBEHSA-N. The full InChI is InChI=1S/C29H29F3N4O3S/c1-19-13-15-36(16-14-19)18-20-7-9-22(10-8-20)33-27(21-5-3-2-4-6-21)26-24-17-23(11-12-25(24)34-28(26)37)35-40(38,39)29(30,31)32/h2-12,17,19,26,35H,13-16,18H2,1H3,(H,34,37)/b33-27+.

What are the key properties of 1,1,1-trifluoro-N-[3-[N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindol-5-yl]methanesulfonamide?

1,1,1-trifluoro-N-[3-[N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindol-5-yl]methanesulfonamide has a molecular weight of 570.64 g/mol, XLogP of 6.04, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,1-trifluoro-N-[3-[N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindol-5-yl]methanesulfonamide is sourced from PubChem (CID 91136327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).