N-[4-[4-[2,5-dimethyl-4-(pyridin-2-ylmethoxy)phenyl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide

C37H40F3N3O2 — CID 10189206

IUPACN-[4-[4-[2,5-dimethyl-4-(pyridin-2-ylmethoxy)phenyl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide
SMILESCc1cc(C2CCN(CCCCNC(=O)c3ccc(-c4ccc(C(F)(F)F)cc4)cc3)CC2)c(C)cc1OCc1ccccn1
InChIInChI=1S/C37H40F3N3O2/c1-26-24-35(45-25-33-7-3-4-18-41-33)27(2)23-34(26)30-16-21-43(22-17-30)20-6-5-19-42-36(44)31-10-8-28(9-11-31)29-12-14-32(15-13-29)37(38,39)40/h3-4,7-15,18,23-24,30H,5-6,16-17,19-22,25H2,1-2H3,(H,42,44)
InChIKeyHLAQXAJGJBSBQS-UHFFFAOYSA-N
MW615.74 g/mol
LogP8.35
Rot. Bonds11

About N-[4-[4-[2,5-dimethyl-4-(pyridin-2-ylmethoxy)phenyl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide

N-[4-[4-[2,5-dimethyl-4-(pyridin-2-ylmethoxy)phenyl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide (PubChem CID 10189206) has the molecular formula C37H40F3N3O2 and a molecular weight of 615.74 g/mol. Its IUPAC name is N-[4-[4-[2,5-dimethyl-4-(pyridin-2-ylmethoxy)phenyl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound NameN-[4-[4-[2,5-dimethyl-4-(pyridin-2-ylmethoxy)phenyl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide
PubChem CID10189206
Molecular FormulaC37H40F3N3O2
Molecular Weight615.74 g/mol
Exact Mass615.31
IUPAC NameN-[4-[4-[2,5-dimethyl-4-(pyridin-2-ylmethoxy)phenyl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide
SMILESCc1cc(C2CCN(CCCCNC(=O)c3ccc(-c4ccc(C(F)(F)F)cc4)cc3)CC2)c(C)cc1OCc1ccccn1
InChIInChI=1S/C37H40F3N3O2/c1-26-24-35(45-25-33-7-3-4-18-41-33)27(2)23-34(26)30-16-21-43(22-17-30)20-6-5-19-42-36(44)31-10-8-28(9-11-31)29-12-14-32(15-13-29)37(38,39)40/h3-4,7-15,18,23-24,30H,5-6,16-17,19-22,25H2,1-2H3,(H,42,44)
InChIKeyHLAQXAJGJBSBQS-UHFFFAOYSA-N
XLogP8.35
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.74
LogP ≤ 58.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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4-fluoro-3-[2-(4-methylphenyl)ethoxy]-N-{[1-(pyridin-4-yl)piperidin-4-yl]methyl}benzamide
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CID 86566735
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US9914740, VIII-23
CID 121363616
US9914740, VIII-6
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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[2,5-dimethyl-4-(pyridin-2-ylmethoxy)phenyl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of N-[4-[4-[2,5-dimethyl-4-(pyridin-2-ylmethoxy)phenyl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide (CID 10189206) is N-[4-[4-[2,5-dimethyl-4-(pyridin-2-ylmethoxy)phenyl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for N-[4-[4-[2,5-dimethyl-4-(pyridin-2-ylmethoxy)phenyl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for N-[4-[4-[2,5-dimethyl-4-(pyridin-2-ylmethoxy)phenyl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide is Cc1cc(C2CCN(CCCCNC(=O)c3ccc(-c4ccc(C(F)(F)F)cc4)cc3)CC2)c(C)cc1OCc1ccccn1.
What is the InChIKey of N-[4-[4-[2,5-dimethyl-4-(pyridin-2-ylmethoxy)phenyl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide?
The InChIKey is HLAQXAJGJBSBQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40F3N3O2/c1-26-24-35(45-25-33-7-3-4-18-41-33)27(2)23-34(26)30-16-21-43(22-17-30)20-6-5-19-42-36(44)31-10-8-28(9-11-31)29-12-14-32(15-13-29)37(38,39)40/h3-4,7-15,18,23-24,30H,5-6,16-17,19-22,25H2,1-2H3,(H,42,44).
What are the key properties of N-[4-[4-[2,5-dimethyl-4-(pyridin-2-ylmethoxy)phenyl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide?
N-[4-[4-[2,5-dimethyl-4-(pyridin-2-ylmethoxy)phenyl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide has a molecular weight of 615.74 g/mol, XLogP of 8.35, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[2,5-dimethyl-4-(pyridin-2-ylmethoxy)phenyl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 10189206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).