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

C38H42F3N3O2 — CID 11433606

IUPAC2,6-dimethyl-N-[3-[4-[(3-methylphenoxy)-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]-4-pyridin-4-ylbenzamide
SMILESCc1cccc(OC(c2ccc(C(F)(F)F)cc2)C2CCN(C(C)CCNC(=O)c3c(C)cc(-c4ccncc4)cc3C)CC2)c1
InChIInChI=1S/C38H42F3N3O2/c1-25-6-5-7-34(22-25)46-36(30-8-10-33(11-9-30)38(39,40)41)31-15-20-44(21-16-31)28(4)12-19-43-37(45)35-26(2)23-32(24-27(35)3)29-13-17-42-18-14-29/h5-11,13-14,17-18,22-24,28,31,36H,12,15-16,19-21H2,1-4H3,(H,43,45)
InChIKeyOZLUBWQWEBFHHK-UHFFFAOYSA-N
MW629.77 g/mol
LogP8.73
Rot. Bonds10

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

2,6-dimethyl-N-[3-[4-[(3-methylphenoxy)-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]-4-pyridin-4-ylbenzamide (PubChem CID 11433606) has the molecular formula C38H42F3N3O2 and a molecular weight of 629.77 g/mol. Its IUPAC name is 2,6-dimethyl-N-[3-[4-[(3-methylphenoxy)-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]-4-pyridin-4-ylbenzamide.

Molecular Properties

Compound Name2,6-dimethyl-N-[3-[4-[(3-methylphenoxy)-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]-4-pyridin-4-ylbenzamide
PubChem CID11433606
Molecular FormulaC38H42F3N3O2
Molecular Weight629.77 g/mol
Exact Mass629.32
IUPAC Name2,6-dimethyl-N-[3-[4-[(3-methylphenoxy)-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]-4-pyridin-4-ylbenzamide
SMILESCc1cccc(OC(c2ccc(C(F)(F)F)cc2)C2CCN(C(C)CCNC(=O)c3c(C)cc(-c4ccncc4)cc3C)CC2)c1
InChIInChI=1S/C38H42F3N3O2/c1-25-6-5-7-34(22-25)46-36(30-8-10-33(11-9-30)38(39,40)41)31-15-20-44(21-16-31)28(4)12-19-43-37(45)35-26(2)23-32(24-27(35)3)29-13-17-42-18-14-29/h5-11,13-14,17-18,22-24,28,31,36H,12,15-16,19-21H2,1-4H3,(H,43,45)
InChIKeyOZLUBWQWEBFHHK-UHFFFAOYSA-N
XLogP8.73
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.77
LogP ≤ 58.73
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-[(3-methylphenoxy)-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]-4-pyridin-4-ylbenzamide?
The IUPAC name of 2,6-dimethyl-N-[3-[4-[(3-methylphenoxy)-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]-4-pyridin-4-ylbenzamide (CID 11433606) is 2,6-dimethyl-N-[3-[4-[(3-methylphenoxy)-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]-4-pyridin-4-ylbenzamide.
What is the SMILES notation for 2,6-dimethyl-N-[3-[4-[(3-methylphenoxy)-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]-4-pyridin-4-ylbenzamide?
The canonical SMILES for 2,6-dimethyl-N-[3-[4-[(3-methylphenoxy)-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]-4-pyridin-4-ylbenzamide is Cc1cccc(OC(c2ccc(C(F)(F)F)cc2)C2CCN(C(C)CCNC(=O)c3c(C)cc(-c4ccncc4)cc3C)CC2)c1.
What is the InChIKey of 2,6-dimethyl-N-[3-[4-[(3-methylphenoxy)-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]-4-pyridin-4-ylbenzamide?
The InChIKey is OZLUBWQWEBFHHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42F3N3O2/c1-25-6-5-7-34(22-25)46-36(30-8-10-33(11-9-30)38(39,40)41)31-15-20-44(21-16-31)28(4)12-19-43-37(45)35-26(2)23-32(24-27(35)3)29-13-17-42-18-14-29/h5-11,13-14,17-18,22-24,28,31,36H,12,15-16,19-21H2,1-4H3,(H,43,45).
What are the key properties of 2,6-dimethyl-N-[3-[4-[(3-methylphenoxy)-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]-4-pyridin-4-ylbenzamide?
2,6-dimethyl-N-[3-[4-[(3-methylphenoxy)-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]-4-pyridin-4-ylbenzamide has a molecular weight of 629.77 g/mol, XLogP of 8.73, 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-[(3-methylphenoxy)-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]-4-pyridin-4-ylbenzamide is sourced from PubChem (CID 11433606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).