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

C33H38F3N3O2 — CID 44532910

IUPACN-[1-[2-[4-(3-methoxyphenyl)piperidin-1-yl]ethyl]piperidin-4-yl]-4-[4-(trifluoromethyl)phenyl]benzamide
SMILESCOc1cccc(C2CCN(CCN3CCC(NC(=O)c4ccc(-c5ccc(C(F)(F)F)cc5)cc4)CC3)CC2)c1
InChIInChI=1S/C33H38F3N3O2/c1-41-31-4-2-3-28(23-31)26-13-17-38(18-14-26)21-22-39-19-15-30(16-20-39)37-32(40)27-7-5-24(6-8-27)25-9-11-29(12-10-25)33(34,35)36/h2-12,23,26,30H,13-22H2,1H3,(H,37,40)
InChIKeyQBHNCWLFBBZUIN-UHFFFAOYSA-N
MW565.68 g/mol
LogP6.45
Rot. Bonds8

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

N-[1-[2-[4-(3-methoxyphenyl)piperidin-1-yl]ethyl]piperidin-4-yl]-4-[4-(trifluoromethyl)phenyl]benzamide (PubChem CID 44532910) has the molecular formula C33H38F3N3O2 and a molecular weight of 565.68 g/mol. Its IUPAC name is N-[1-[2-[4-(3-methoxyphenyl)piperidin-1-yl]ethyl]piperidin-4-yl]-4-[4-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound NameN-[1-[2-[4-(3-methoxyphenyl)piperidin-1-yl]ethyl]piperidin-4-yl]-4-[4-(trifluoromethyl)phenyl]benzamide
PubChem CID44532910
Molecular FormulaC33H38F3N3O2
Molecular Weight565.68 g/mol
Exact Mass565.29
IUPAC NameN-[1-[2-[4-(3-methoxyphenyl)piperidin-1-yl]ethyl]piperidin-4-yl]-4-[4-(trifluoromethyl)phenyl]benzamide
SMILESCOc1cccc(C2CCN(CCN3CCC(NC(=O)c4ccc(-c5ccc(C(F)(F)F)cc5)cc4)CC3)CC2)c1
InChIInChI=1S/C33H38F3N3O2/c1-41-31-4-2-3-28(23-31)26-13-17-38(18-14-26)21-22-39-19-15-30(16-20-39)37-32(40)27-7-5-24(6-8-27)25-9-11-29(12-10-25)33(34,35)36/h2-12,23,26,30H,13-22H2,1H3,(H,37,40)
InChIKeyQBHNCWLFBBZUIN-UHFFFAOYSA-N
XLogP6.45
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.68
LogP ≤ 56.45
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-(3-methoxyphenyl)piperidin-1-yl]ethyl]piperidin-4-yl]-4-[4-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of N-[1-[2-[4-(3-methoxyphenyl)piperidin-1-yl]ethyl]piperidin-4-yl]-4-[4-(trifluoromethyl)phenyl]benzamide (CID 44532910) is N-[1-[2-[4-(3-methoxyphenyl)piperidin-1-yl]ethyl]piperidin-4-yl]-4-[4-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for N-[1-[2-[4-(3-methoxyphenyl)piperidin-1-yl]ethyl]piperidin-4-yl]-4-[4-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for N-[1-[2-[4-(3-methoxyphenyl)piperidin-1-yl]ethyl]piperidin-4-yl]-4-[4-(trifluoromethyl)phenyl]benzamide is COc1cccc(C2CCN(CCN3CCC(NC(=O)c4ccc(-c5ccc(C(F)(F)F)cc5)cc4)CC3)CC2)c1.
What is the InChIKey of N-[1-[2-[4-(3-methoxyphenyl)piperidin-1-yl]ethyl]piperidin-4-yl]-4-[4-(trifluoromethyl)phenyl]benzamide?
The InChIKey is QBHNCWLFBBZUIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38F3N3O2/c1-41-31-4-2-3-28(23-31)26-13-17-38(18-14-26)21-22-39-19-15-30(16-20-39)37-32(40)27-7-5-24(6-8-27)25-9-11-29(12-10-25)33(34,35)36/h2-12,23,26,30H,13-22H2,1H3,(H,37,40).
What are the key properties of N-[1-[2-[4-(3-methoxyphenyl)piperidin-1-yl]ethyl]piperidin-4-yl]-4-[4-(trifluoromethyl)phenyl]benzamide?
N-[1-[2-[4-(3-methoxyphenyl)piperidin-1-yl]ethyl]piperidin-4-yl]-4-[4-(trifluoromethyl)phenyl]benzamide has a molecular weight of 565.68 g/mol, XLogP of 6.45, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[4-(3-methoxyphenyl)piperidin-1-yl]ethyl]piperidin-4-yl]-4-[4-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 44532910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).