N-(1-benzylpiperidin-4-yl)-3-fluoro-4-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]oxybenzamide

C32H35F4N3O2 — CID 24995971

IUPACN-(1-benzylpiperidin-4-yl)-3-fluoro-4-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]oxybenzamide
SMILESO=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(OC2CCN(Cc3cccc(C(F)(F)F)c3)CC2)c(F)c1
InChIInChI=1S/C32H35F4N3O2/c33-29-20-25(31(40)37-27-11-15-38(16-12-27)21-23-5-2-1-3-6-23)9-10-30(29)41-28-13-17-39(18-14-28)22-24-7-4-8-26(19-24)32(34,35)36/h1-10,19-20,27-28H,11-18,21-22H2,(H,37,40)
InChIKeyJNAGKUYVFXBQMW-UHFFFAOYSA-N
MW569.64 g/mol
LogP6.28
Rot. Bonds8

About N-(1-benzylpiperidin-4-yl)-3-fluoro-4-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]oxybenzamide

N-(1-benzylpiperidin-4-yl)-3-fluoro-4-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]oxybenzamide (PubChem CID 24995971) has the molecular formula C32H35F4N3O2 and a molecular weight of 569.64 g/mol. Its IUPAC name is N-(1-benzylpiperidin-4-yl)-3-fluoro-4-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]oxybenzamide.

Molecular Properties

Compound NameN-(1-benzylpiperidin-4-yl)-3-fluoro-4-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]oxybenzamide
PubChem CID24995971
Molecular FormulaC32H35F4N3O2
Molecular Weight569.64 g/mol
Exact Mass569.27
IUPAC NameN-(1-benzylpiperidin-4-yl)-3-fluoro-4-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]oxybenzamide
SMILESO=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(OC2CCN(Cc3cccc(C(F)(F)F)c3)CC2)c(F)c1
InChIInChI=1S/C32H35F4N3O2/c33-29-20-25(31(40)37-27-11-15-38(16-12-27)21-23-5-2-1-3-6-23)9-10-30(29)41-28-13-17-39(18-14-28)22-24-7-4-8-26(19-24)32(34,35)36/h1-10,19-20,27-28H,11-18,21-22H2,(H,37,40)
InChIKeyJNAGKUYVFXBQMW-UHFFFAOYSA-N
XLogP6.28
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.64
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpiperidin-4-yl)-3-fluoro-4-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]oxybenzamide?
The IUPAC name of N-(1-benzylpiperidin-4-yl)-3-fluoro-4-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]oxybenzamide (CID 24995971) is N-(1-benzylpiperidin-4-yl)-3-fluoro-4-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]oxybenzamide.
What is the SMILES notation for N-(1-benzylpiperidin-4-yl)-3-fluoro-4-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]oxybenzamide?
The canonical SMILES for N-(1-benzylpiperidin-4-yl)-3-fluoro-4-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]oxybenzamide is O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(OC2CCN(Cc3cccc(C(F)(F)F)c3)CC2)c(F)c1.
What is the InChIKey of N-(1-benzylpiperidin-4-yl)-3-fluoro-4-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]oxybenzamide?
The InChIKey is JNAGKUYVFXBQMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F4N3O2/c33-29-20-25(31(40)37-27-11-15-38(16-12-27)21-23-5-2-1-3-6-23)9-10-30(29)41-28-13-17-39(18-14-28)22-24-7-4-8-26(19-24)32(34,35)36/h1-10,19-20,27-28H,11-18,21-22H2,(H,37,40).
What are the key properties of N-(1-benzylpiperidin-4-yl)-3-fluoro-4-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]oxybenzamide?
N-(1-benzylpiperidin-4-yl)-3-fluoro-4-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]oxybenzamide has a molecular weight of 569.64 g/mol, XLogP of 6.28, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpiperidin-4-yl)-3-fluoro-4-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]oxybenzamide is sourced from PubChem (CID 24995971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).