N-[4-methyl-3-[(2-oxo-1,3-dihydroindol-5-yl)oxy]phenyl]-4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)benzamide

C29H28F3N3O4 — CID 118009696

IUPACN-[4-methyl-3-[(2-oxo-1,3-dihydroindol-5-yl)oxy]phenyl]-4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2ccc(OC3CCN(C)CC3)c(C(F)(F)F)c2)cc1Oc1ccc2c(c1)CC(=O)N2
InChIInChI=1S/C29H28F3N3O4/c1-17-3-5-20(16-26(17)39-22-6-7-24-19(13-22)15-27(36)34-24)33-28(37)18-4-8-25(23(14-18)29(30,31)32)38-21-9-11-35(2)12-10-21/h3-8,13-14,16,21H,9-12,15H2,1-2H3,(H,33,37)(H,34,36)
InChIKeyIBUVCZYXXGFAJZ-UHFFFAOYSA-N
MW539.55 g/mol
LogP6.03
Rot. Bonds6

About N-[4-methyl-3-[(2-oxo-1,3-dihydroindol-5-yl)oxy]phenyl]-4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)benzamide

N-[4-methyl-3-[(2-oxo-1,3-dihydroindol-5-yl)oxy]phenyl]-4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)benzamide (PubChem CID 118009696) has the molecular formula C29H28F3N3O4 and a molecular weight of 539.55 g/mol. Its IUPAC name is N-[4-methyl-3-[(2-oxo-1,3-dihydroindol-5-yl)oxy]phenyl]-4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-methyl-3-[(2-oxo-1,3-dihydroindol-5-yl)oxy]phenyl]-4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)benzamide
PubChem CID118009696
Molecular FormulaC29H28F3N3O4
Molecular Weight539.55 g/mol
Exact Mass539.20
IUPAC NameN-[4-methyl-3-[(2-oxo-1,3-dihydroindol-5-yl)oxy]phenyl]-4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2ccc(OC3CCN(C)CC3)c(C(F)(F)F)c2)cc1Oc1ccc2c(c1)CC(=O)N2
InChIInChI=1S/C29H28F3N3O4/c1-17-3-5-20(16-26(17)39-22-6-7-24-19(13-22)15-27(36)34-24)33-28(37)18-4-8-25(23(14-18)29(30,31)32)38-21-9-11-35(2)12-10-21/h3-8,13-14,16,21H,9-12,15H2,1-2H3,(H,33,37)(H,34,36)
InChIKeyIBUVCZYXXGFAJZ-UHFFFAOYSA-N
XLogP6.03
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.55
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-[(2-oxo-1,3-dihydroindol-5-yl)oxy]phenyl]-4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-methyl-3-[(2-oxo-1,3-dihydroindol-5-yl)oxy]phenyl]-4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)benzamide (CID 118009696) is N-[4-methyl-3-[(2-oxo-1,3-dihydroindol-5-yl)oxy]phenyl]-4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-methyl-3-[(2-oxo-1,3-dihydroindol-5-yl)oxy]phenyl]-4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-methyl-3-[(2-oxo-1,3-dihydroindol-5-yl)oxy]phenyl]-4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2ccc(OC3CCN(C)CC3)c(C(F)(F)F)c2)cc1Oc1ccc2c(c1)CC(=O)N2.
What is the InChIKey of N-[4-methyl-3-[(2-oxo-1,3-dihydroindol-5-yl)oxy]phenyl]-4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)benzamide?
The InChIKey is IBUVCZYXXGFAJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N3O4/c1-17-3-5-20(16-26(17)39-22-6-7-24-19(13-22)15-27(36)34-24)33-28(37)18-4-8-25(23(14-18)29(30,31)32)38-21-9-11-35(2)12-10-21/h3-8,13-14,16,21H,9-12,15H2,1-2H3,(H,33,37)(H,34,36).
What are the key properties of N-[4-methyl-3-[(2-oxo-1,3-dihydroindol-5-yl)oxy]phenyl]-4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)benzamide?
N-[4-methyl-3-[(2-oxo-1,3-dihydroindol-5-yl)oxy]phenyl]-4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)benzamide has a molecular weight of 539.55 g/mol, XLogP of 6.03, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-3-[(2-oxo-1,3-dihydroindol-5-yl)oxy]phenyl]-4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 118009696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).