N-[4-[4-[1-(2-oxopropoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide

C36H41F3N2O3 — CID 44532825

IUPACN-[4-[4-[1-(2-oxopropoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide
SMILESCC(=O)COc1c(C2CCN(CCCCNC(=O)c3ccc(-c4ccc(C(F)(F)F)cc4)cc3)CC2)ccc2c1CCCC2
InChIInChI=1S/C36H41F3N2O3/c1-25(42)24-44-34-32-7-3-2-6-28(32)14-17-33(34)29-18-22-41(23-19-29)21-5-4-20-40-35(43)30-10-8-26(9-11-30)27-12-15-31(16-13-27)36(37,38)39/h8-17,29H,2-7,18-24H2,1H3,(H,40,43)
InChIKeyFYVCXARDFGTCOB-UHFFFAOYSA-N
MW606.73 g/mol
LogP7.61
Rot. Bonds11

About N-[4-[4-[1-(2-oxopropoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide

N-[4-[4-[1-(2-oxopropoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide (PubChem CID 44532825) has the molecular formula C36H41F3N2O3 and a molecular weight of 606.73 g/mol. Its IUPAC name is N-[4-[4-[1-(2-oxopropoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound NameN-[4-[4-[1-(2-oxopropoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide
PubChem CID44532825
Molecular FormulaC36H41F3N2O3
Molecular Weight606.73 g/mol
Exact Mass606.31
IUPAC NameN-[4-[4-[1-(2-oxopropoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide
SMILESCC(=O)COc1c(C2CCN(CCCCNC(=O)c3ccc(-c4ccc(C(F)(F)F)cc4)cc3)CC2)ccc2c1CCCC2
InChIInChI=1S/C36H41F3N2O3/c1-25(42)24-44-34-32-7-3-2-6-28(32)14-17-33(34)29-18-22-41(23-19-29)21-5-4-20-40-35(43)30-10-8-26(9-11-30)27-12-15-31(16-13-27)36(37,38)39/h8-17,29H,2-7,18-24H2,1H3,(H,40,43)
InChIKeyFYVCXARDFGTCOB-UHFFFAOYSA-N
XLogP7.61
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.73
LogP ≤ 57.61
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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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[1-(2-oxopropoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of N-[4-[4-[1-(2-oxopropoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide (CID 44532825) is N-[4-[4-[1-(2-oxopropoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for N-[4-[4-[1-(2-oxopropoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for N-[4-[4-[1-(2-oxopropoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide is CC(=O)COc1c(C2CCN(CCCCNC(=O)c3ccc(-c4ccc(C(F)(F)F)cc4)cc3)CC2)ccc2c1CCCC2.
What is the InChIKey of N-[4-[4-[1-(2-oxopropoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide?
The InChIKey is FYVCXARDFGTCOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41F3N2O3/c1-25(42)24-44-34-32-7-3-2-6-28(32)14-17-33(34)29-18-22-41(23-19-29)21-5-4-20-40-35(43)30-10-8-26(9-11-30)27-12-15-31(16-13-27)36(37,38)39/h8-17,29H,2-7,18-24H2,1H3,(H,40,43).
What are the key properties of N-[4-[4-[1-(2-oxopropoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide?
N-[4-[4-[1-(2-oxopropoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide has a molecular weight of 606.73 g/mol, XLogP of 7.61, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[1-(2-oxopropoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 44532825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).