N-[3-[1-[6-(4-chlorophenyl)-6-[2-fluoro-5-(trifluoromethyl)phenoxy]hexyl]piperidin-4-yl]phenyl]-2-methylpropanamide

C34H39ClF4N2O2 — CID 22048733

IUPACN-[3-[1-[6-(4-chlorophenyl)-6-[2-fluoro-5-(trifluoromethyl)phenoxy]hexyl]piperidin-4-yl]phenyl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1cccc(C2CCN(CCCCCC(Oc3cc(C(F)(F)F)ccc3F)c3ccc(Cl)cc3)CC2)c1
InChIInChI=1S/C34H39ClF4N2O2/c1-23(2)33(42)40-29-8-6-7-26(21-29)24-16-19-41(20-17-24)18-5-3-4-9-31(25-10-13-28(35)14-11-25)43-32-22-27(34(37,38)39)12-15-30(32)36/h6-8,10-15,21-24,31H,3-5,9,16-20H2,1-2H3,(H,40,42)
InChIKeyNQFVFHJIRWHEMK-UHFFFAOYSA-N
MW619.14 g/mol
LogP9.65
Rot. Bonds12

About N-[3-[1-[6-(4-chlorophenyl)-6-[2-fluoro-5-(trifluoromethyl)phenoxy]hexyl]piperidin-4-yl]phenyl]-2-methylpropanamide

N-[3-[1-[6-(4-chlorophenyl)-6-[2-fluoro-5-(trifluoromethyl)phenoxy]hexyl]piperidin-4-yl]phenyl]-2-methylpropanamide (PubChem CID 22048733) has the molecular formula C34H39ClF4N2O2 and a molecular weight of 619.14 g/mol. Its IUPAC name is N-[3-[1-[6-(4-chlorophenyl)-6-[2-fluoro-5-(trifluoromethyl)phenoxy]hexyl]piperidin-4-yl]phenyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[3-[1-[6-(4-chlorophenyl)-6-[2-fluoro-5-(trifluoromethyl)phenoxy]hexyl]piperidin-4-yl]phenyl]-2-methylpropanamide
PubChem CID22048733
Molecular FormulaC34H39ClF4N2O2
Molecular Weight619.14 g/mol
Exact Mass618.26
IUPAC NameN-[3-[1-[6-(4-chlorophenyl)-6-[2-fluoro-5-(trifluoromethyl)phenoxy]hexyl]piperidin-4-yl]phenyl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1cccc(C2CCN(CCCCCC(Oc3cc(C(F)(F)F)ccc3F)c3ccc(Cl)cc3)CC2)c1
InChIInChI=1S/C34H39ClF4N2O2/c1-23(2)33(42)40-29-8-6-7-26(21-29)24-16-19-41(20-17-24)18-5-3-4-9-31(25-10-13-28(35)14-11-25)43-32-22-27(34(37,38)39)12-15-30(32)36/h6-8,10-15,21-24,31H,3-5,9,16-20H2,1-2H3,(H,40,42)
InChIKeyNQFVFHJIRWHEMK-UHFFFAOYSA-N
XLogP9.65
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.14
LogP ≤ 59.65
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-[6-(4-chlorophenyl)-6-[2-fluoro-5-(trifluoromethyl)phenoxy]hexyl]piperidin-4-yl]phenyl]-2-methylpropanamide?
The IUPAC name of N-[3-[1-[6-(4-chlorophenyl)-6-[2-fluoro-5-(trifluoromethyl)phenoxy]hexyl]piperidin-4-yl]phenyl]-2-methylpropanamide (CID 22048733) is N-[3-[1-[6-(4-chlorophenyl)-6-[2-fluoro-5-(trifluoromethyl)phenoxy]hexyl]piperidin-4-yl]phenyl]-2-methylpropanamide.
What is the SMILES notation for N-[3-[1-[6-(4-chlorophenyl)-6-[2-fluoro-5-(trifluoromethyl)phenoxy]hexyl]piperidin-4-yl]phenyl]-2-methylpropanamide?
The canonical SMILES for N-[3-[1-[6-(4-chlorophenyl)-6-[2-fluoro-5-(trifluoromethyl)phenoxy]hexyl]piperidin-4-yl]phenyl]-2-methylpropanamide is CC(C)C(=O)Nc1cccc(C2CCN(CCCCCC(Oc3cc(C(F)(F)F)ccc3F)c3ccc(Cl)cc3)CC2)c1.
What is the InChIKey of N-[3-[1-[6-(4-chlorophenyl)-6-[2-fluoro-5-(trifluoromethyl)phenoxy]hexyl]piperidin-4-yl]phenyl]-2-methylpropanamide?
The InChIKey is NQFVFHJIRWHEMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39ClF4N2O2/c1-23(2)33(42)40-29-8-6-7-26(21-29)24-16-19-41(20-17-24)18-5-3-4-9-31(25-10-13-28(35)14-11-25)43-32-22-27(34(37,38)39)12-15-30(32)36/h6-8,10-15,21-24,31H,3-5,9,16-20H2,1-2H3,(H,40,42).
What are the key properties of N-[3-[1-[6-(4-chlorophenyl)-6-[2-fluoro-5-(trifluoromethyl)phenoxy]hexyl]piperidin-4-yl]phenyl]-2-methylpropanamide?
N-[3-[1-[6-(4-chlorophenyl)-6-[2-fluoro-5-(trifluoromethyl)phenoxy]hexyl]piperidin-4-yl]phenyl]-2-methylpropanamide has a molecular weight of 619.14 g/mol, XLogP of 9.65, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[6-(4-chlorophenyl)-6-[2-fluoro-5-(trifluoromethyl)phenoxy]hexyl]piperidin-4-yl]phenyl]-2-methylpropanamide is sourced from PubChem (CID 22048733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).