N-[[1-[2-[4-[1-(2-methylpropyl)indol-3-yl]piperidin-1-yl]ethyl]piperidin-4-yl]methyl]-4-[4-(trifluoromethyl)phenyl]benzamide

C39H47F3N4O — CID 44532944

IUPACN-[[1-[2-[4-[1-(2-methylpropyl)indol-3-yl]piperidin-1-yl]ethyl]piperidin-4-yl]methyl]-4-[4-(trifluoromethyl)phenyl]benzamide
SMILESCC(C)Cn1cc(C2CCN(CCN3CCC(CNC(=O)c4ccc(-c5ccc(C(F)(F)F)cc5)cc4)CC3)CC2)c2ccccc21
InChIInChI=1S/C39H47F3N4O/c1-28(2)26-46-27-36(35-5-3-4-6-37(35)46)32-17-21-45(22-18-32)24-23-44-19-15-29(16-20-44)25-43-38(47)33-9-7-30(8-10-33)31-11-13-34(14-12-31)39(40,41)42/h3-14,27-29,32H,15-26H2,1-2H3,(H,43,47)
InChIKeyZCADCIQHZZOZHV-UHFFFAOYSA-N
MW644.83 g/mol
LogP8.30
Rot. Bonds10

About N-[[1-[2-[4-[1-(2-methylpropyl)indol-3-yl]piperidin-1-yl]ethyl]piperidin-4-yl]methyl]-4-[4-(trifluoromethyl)phenyl]benzamide

N-[[1-[2-[4-[1-(2-methylpropyl)indol-3-yl]piperidin-1-yl]ethyl]piperidin-4-yl]methyl]-4-[4-(trifluoromethyl)phenyl]benzamide (PubChem CID 44532944) has the molecular formula C39H47F3N4O and a molecular weight of 644.83 g/mol. Its IUPAC name is N-[[1-[2-[4-[1-(2-methylpropyl)indol-3-yl]piperidin-1-yl]ethyl]piperidin-4-yl]methyl]-4-[4-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound NameN-[[1-[2-[4-[1-(2-methylpropyl)indol-3-yl]piperidin-1-yl]ethyl]piperidin-4-yl]methyl]-4-[4-(trifluoromethyl)phenyl]benzamide
PubChem CID44532944
Molecular FormulaC39H47F3N4O
Molecular Weight644.83 g/mol
Exact Mass644.37
IUPAC NameN-[[1-[2-[4-[1-(2-methylpropyl)indol-3-yl]piperidin-1-yl]ethyl]piperidin-4-yl]methyl]-4-[4-(trifluoromethyl)phenyl]benzamide
SMILESCC(C)Cn1cc(C2CCN(CCN3CCC(CNC(=O)c4ccc(-c5ccc(C(F)(F)F)cc5)cc4)CC3)CC2)c2ccccc21
InChIInChI=1S/C39H47F3N4O/c1-28(2)26-46-27-36(35-5-3-4-6-37(35)46)32-17-21-45(22-18-32)24-23-44-19-15-29(16-20-44)25-43-38(47)33-9-7-30(8-10-33)31-11-13-34(14-12-31)39(40,41)42/h3-14,27-29,32H,15-26H2,1-2H3,(H,43,47)
InChIKeyZCADCIQHZZOZHV-UHFFFAOYSA-N
XLogP8.30
TPSA40.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.83
LogP ≤ 58.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[2-[4-[1-(2-methylpropyl)indol-3-yl]piperidin-1-yl]ethyl]piperidin-4-yl]methyl]-4-[4-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of N-[[1-[2-[4-[1-(2-methylpropyl)indol-3-yl]piperidin-1-yl]ethyl]piperidin-4-yl]methyl]-4-[4-(trifluoromethyl)phenyl]benzamide (CID 44532944) is N-[[1-[2-[4-[1-(2-methylpropyl)indol-3-yl]piperidin-1-yl]ethyl]piperidin-4-yl]methyl]-4-[4-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for N-[[1-[2-[4-[1-(2-methylpropyl)indol-3-yl]piperidin-1-yl]ethyl]piperidin-4-yl]methyl]-4-[4-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for N-[[1-[2-[4-[1-(2-methylpropyl)indol-3-yl]piperidin-1-yl]ethyl]piperidin-4-yl]methyl]-4-[4-(trifluoromethyl)phenyl]benzamide is CC(C)Cn1cc(C2CCN(CCN3CCC(CNC(=O)c4ccc(-c5ccc(C(F)(F)F)cc5)cc4)CC3)CC2)c2ccccc21.
What is the InChIKey of N-[[1-[2-[4-[1-(2-methylpropyl)indol-3-yl]piperidin-1-yl]ethyl]piperidin-4-yl]methyl]-4-[4-(trifluoromethyl)phenyl]benzamide?
The InChIKey is ZCADCIQHZZOZHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H47F3N4O/c1-28(2)26-46-27-36(35-5-3-4-6-37(35)46)32-17-21-45(22-18-32)24-23-44-19-15-29(16-20-44)25-43-38(47)33-9-7-30(8-10-33)31-11-13-34(14-12-31)39(40,41)42/h3-14,27-29,32H,15-26H2,1-2H3,(H,43,47).
What are the key properties of N-[[1-[2-[4-[1-(2-methylpropyl)indol-3-yl]piperidin-1-yl]ethyl]piperidin-4-yl]methyl]-4-[4-(trifluoromethyl)phenyl]benzamide?
N-[[1-[2-[4-[1-(2-methylpropyl)indol-3-yl]piperidin-1-yl]ethyl]piperidin-4-yl]methyl]-4-[4-(trifluoromethyl)phenyl]benzamide has a molecular weight of 644.83 g/mol, XLogP of 8.30, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[2-[4-[1-(2-methylpropyl)indol-3-yl]piperidin-1-yl]ethyl]piperidin-4-yl]methyl]-4-[4-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 44532944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).