2,6-dimethyl-N-[3-[4-[phenoxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]-4-pyridin-4-ylbenzamide

C37H40F3N3O2 — CID 11192838

IUPAC2,6-dimethyl-N-[3-[4-[phenoxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]-4-pyridin-4-ylbenzamide
SMILESCc1cc(-c2ccncc2)cc(C)c1C(=O)NCCC(C)N1CCC(C(Oc2ccccc2)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C37H40F3N3O2/c1-25-23-31(28-14-18-41-19-15-28)24-26(2)34(25)36(44)42-20-13-27(3)43-21-16-30(17-22-43)35(45-33-7-5-4-6-8-33)29-9-11-32(12-10-29)37(38,39)40/h4-12,14-15,18-19,23-24,27,30,35H,13,16-17,20-22H2,1-3H3,(H,42,44)
InChIKeyXZYYKURWVVBRQA-UHFFFAOYSA-N
MW615.74 g/mol
LogP8.42
Rot. Bonds10

About 2,6-dimethyl-N-[3-[4-[phenoxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]-4-pyridin-4-ylbenzamide

2,6-dimethyl-N-[3-[4-[phenoxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]-4-pyridin-4-ylbenzamide (PubChem CID 11192838) has the molecular formula C37H40F3N3O2 and a molecular weight of 615.74 g/mol. Its IUPAC name is 2,6-dimethyl-N-[3-[4-[phenoxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]-4-pyridin-4-ylbenzamide.

Molecular Properties

Compound Name2,6-dimethyl-N-[3-[4-[phenoxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]-4-pyridin-4-ylbenzamide
PubChem CID11192838
Molecular FormulaC37H40F3N3O2
Molecular Weight615.74 g/mol
Exact Mass615.31
IUPAC Name2,6-dimethyl-N-[3-[4-[phenoxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]-4-pyridin-4-ylbenzamide
SMILESCc1cc(-c2ccncc2)cc(C)c1C(=O)NCCC(C)N1CCC(C(Oc2ccccc2)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C37H40F3N3O2/c1-25-23-31(28-14-18-41-19-15-28)24-26(2)34(25)36(44)42-20-13-27(3)43-21-16-30(17-22-43)35(45-33-7-5-4-6-8-33)29-9-11-32(12-10-29)37(38,39)40/h4-12,14-15,18-19,23-24,27,30,35H,13,16-17,20-22H2,1-3H3,(H,42,44)
InChIKeyXZYYKURWVVBRQA-UHFFFAOYSA-N
XLogP8.42
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.74
LogP ≤ 58.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-N-[3-[4-[phenoxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]-4-pyridin-4-ylbenzamide?
The IUPAC name of 2,6-dimethyl-N-[3-[4-[phenoxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]-4-pyridin-4-ylbenzamide (CID 11192838) is 2,6-dimethyl-N-[3-[4-[phenoxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]-4-pyridin-4-ylbenzamide.
What is the SMILES notation for 2,6-dimethyl-N-[3-[4-[phenoxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]-4-pyridin-4-ylbenzamide?
The canonical SMILES for 2,6-dimethyl-N-[3-[4-[phenoxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]-4-pyridin-4-ylbenzamide is Cc1cc(-c2ccncc2)cc(C)c1C(=O)NCCC(C)N1CCC(C(Oc2ccccc2)c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 2,6-dimethyl-N-[3-[4-[phenoxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]-4-pyridin-4-ylbenzamide?
The InChIKey is XZYYKURWVVBRQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40F3N3O2/c1-25-23-31(28-14-18-41-19-15-28)24-26(2)34(25)36(44)42-20-13-27(3)43-21-16-30(17-22-43)35(45-33-7-5-4-6-8-33)29-9-11-32(12-10-29)37(38,39)40/h4-12,14-15,18-19,23-24,27,30,35H,13,16-17,20-22H2,1-3H3,(H,42,44).
What are the key properties of 2,6-dimethyl-N-[3-[4-[phenoxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]-4-pyridin-4-ylbenzamide?
2,6-dimethyl-N-[3-[4-[phenoxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]-4-pyridin-4-ylbenzamide has a molecular weight of 615.74 g/mol, XLogP of 8.42, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-N-[3-[4-[phenoxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]-4-pyridin-4-ylbenzamide is sourced from PubChem (CID 11192838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).