N-[3-[1-[5-(3-fluorophenyl)-5-[2-fluoro-5-(trifluoromethyl)phenoxy]pentyl]piperidin-4-yl]phenyl]-2-methylpropanamide

C33H37F5N2O2 — CID 22049095

IUPACN-[3-[1-[5-(3-fluorophenyl)-5-[2-fluoro-5-(trifluoromethyl)phenoxy]pentyl]piperidin-4-yl]phenyl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1cccc(C2CCN(CCCCC(Oc3cc(C(F)(F)F)ccc3F)c3cccc(F)c3)CC2)c1
InChIInChI=1S/C33H37F5N2O2/c1-22(2)32(41)39-28-10-6-7-24(20-28)23-14-17-40(18-15-23)16-4-3-11-30(25-8-5-9-27(34)19-25)42-31-21-26(33(36,37)38)12-13-29(31)35/h5-10,12-13,19-23,30H,3-4,11,14-18H2,1-2H3,(H,39,41)
InChIKeyHVXFWKMLUUALJW-UHFFFAOYSA-N
MW588.66 g/mol
LogP8.75
Rot. Bonds11

About N-[3-[1-[5-(3-fluorophenyl)-5-[2-fluoro-5-(trifluoromethyl)phenoxy]pentyl]piperidin-4-yl]phenyl]-2-methylpropanamide

N-[3-[1-[5-(3-fluorophenyl)-5-[2-fluoro-5-(trifluoromethyl)phenoxy]pentyl]piperidin-4-yl]phenyl]-2-methylpropanamide (PubChem CID 22049095) has the molecular formula C33H37F5N2O2 and a molecular weight of 588.66 g/mol. Its IUPAC name is N-[3-[1-[5-(3-fluorophenyl)-5-[2-fluoro-5-(trifluoromethyl)phenoxy]pentyl]piperidin-4-yl]phenyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[3-[1-[5-(3-fluorophenyl)-5-[2-fluoro-5-(trifluoromethyl)phenoxy]pentyl]piperidin-4-yl]phenyl]-2-methylpropanamide
PubChem CID22049095
Molecular FormulaC33H37F5N2O2
Molecular Weight588.66 g/mol
Exact Mass588.28
IUPAC NameN-[3-[1-[5-(3-fluorophenyl)-5-[2-fluoro-5-(trifluoromethyl)phenoxy]pentyl]piperidin-4-yl]phenyl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1cccc(C2CCN(CCCCC(Oc3cc(C(F)(F)F)ccc3F)c3cccc(F)c3)CC2)c1
InChIInChI=1S/C33H37F5N2O2/c1-22(2)32(41)39-28-10-6-7-24(20-28)23-14-17-40(18-15-23)16-4-3-11-30(25-8-5-9-27(34)19-25)42-31-21-26(33(36,37)38)12-13-29(31)35/h5-10,12-13,19-23,30H,3-4,11,14-18H2,1-2H3,(H,39,41)
InChIKeyHVXFWKMLUUALJW-UHFFFAOYSA-N
XLogP8.75
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.66
LogP ≤ 58.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[3-[1-[5-(3-fluorophenyl)-5-[2-fluoro-5-(trifluoromethyl)phenoxy]pentyl]piperidin-4-yl]phenyl]-2-methylpropanamide?
The IUPAC name of N-[3-[1-[5-(3-fluorophenyl)-5-[2-fluoro-5-(trifluoromethyl)phenoxy]pentyl]piperidin-4-yl]phenyl]-2-methylpropanamide (CID 22049095) is N-[3-[1-[5-(3-fluorophenyl)-5-[2-fluoro-5-(trifluoromethyl)phenoxy]pentyl]piperidin-4-yl]phenyl]-2-methylpropanamide.
What is the SMILES notation for N-[3-[1-[5-(3-fluorophenyl)-5-[2-fluoro-5-(trifluoromethyl)phenoxy]pentyl]piperidin-4-yl]phenyl]-2-methylpropanamide?
The canonical SMILES for N-[3-[1-[5-(3-fluorophenyl)-5-[2-fluoro-5-(trifluoromethyl)phenoxy]pentyl]piperidin-4-yl]phenyl]-2-methylpropanamide is CC(C)C(=O)Nc1cccc(C2CCN(CCCCC(Oc3cc(C(F)(F)F)ccc3F)c3cccc(F)c3)CC2)c1.
What is the InChIKey of N-[3-[1-[5-(3-fluorophenyl)-5-[2-fluoro-5-(trifluoromethyl)phenoxy]pentyl]piperidin-4-yl]phenyl]-2-methylpropanamide?
The InChIKey is HVXFWKMLUUALJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37F5N2O2/c1-22(2)32(41)39-28-10-6-7-24(20-28)23-14-17-40(18-15-23)16-4-3-11-30(25-8-5-9-27(34)19-25)42-31-21-26(33(36,37)38)12-13-29(31)35/h5-10,12-13,19-23,30H,3-4,11,14-18H2,1-2H3,(H,39,41).
What are the key properties of N-[3-[1-[5-(3-fluorophenyl)-5-[2-fluoro-5-(trifluoromethyl)phenoxy]pentyl]piperidin-4-yl]phenyl]-2-methylpropanamide?
N-[3-[1-[5-(3-fluorophenyl)-5-[2-fluoro-5-(trifluoromethyl)phenoxy]pentyl]piperidin-4-yl]phenyl]-2-methylpropanamide has a molecular weight of 588.66 g/mol, XLogP of 8.75, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[5-(3-fluorophenyl)-5-[2-fluoro-5-(trifluoromethyl)phenoxy]pentyl]piperidin-4-yl]phenyl]-2-methylpropanamide is sourced from PubChem (CID 22049095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).