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

C34H40F4N2O2 — CID 22048865

IUPACN-[3-[1-[6-[2-fluoro-5-(trifluoromethyl)phenoxy]-6-phenylhexyl]piperidin-4-yl]phenyl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1cccc(C2CCN(CCCCCC(Oc3cc(C(F)(F)F)ccc3F)c3ccccc3)CC2)c1
InChIInChI=1S/C34H40F4N2O2/c1-24(2)33(41)39-29-13-9-12-27(22-29)25-17-20-40(21-18-25)19-8-4-7-14-31(26-10-5-3-6-11-26)42-32-23-28(34(36,37)38)15-16-30(32)35/h3,5-6,9-13,15-16,22-25,31H,4,7-8,14,17-21H2,1-2H3,(H,39,41)
InChIKeyPTZPRTMLSQDSBW-UHFFFAOYSA-N
MW584.70 g/mol
LogP9.00
Rot. Bonds12

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

N-[3-[1-[6-[2-fluoro-5-(trifluoromethyl)phenoxy]-6-phenylhexyl]piperidin-4-yl]phenyl]-2-methylpropanamide (PubChem CID 22048865) has the molecular formula C34H40F4N2O2 and a molecular weight of 584.70 g/mol. Its IUPAC name is N-[3-[1-[6-[2-fluoro-5-(trifluoromethyl)phenoxy]-6-phenylhexyl]piperidin-4-yl]phenyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[3-[1-[6-[2-fluoro-5-(trifluoromethyl)phenoxy]-6-phenylhexyl]piperidin-4-yl]phenyl]-2-methylpropanamide
PubChem CID22048865
Molecular FormulaC34H40F4N2O2
Molecular Weight584.70 g/mol
Exact Mass584.30
IUPAC NameN-[3-[1-[6-[2-fluoro-5-(trifluoromethyl)phenoxy]-6-phenylhexyl]piperidin-4-yl]phenyl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1cccc(C2CCN(CCCCCC(Oc3cc(C(F)(F)F)ccc3F)c3ccccc3)CC2)c1
InChIInChI=1S/C34H40F4N2O2/c1-24(2)33(41)39-29-13-9-12-27(22-29)25-17-20-40(21-18-25)19-8-4-7-14-31(26-10-5-3-6-11-26)42-32-23-28(34(36,37)38)15-16-30(32)35/h3,5-6,9-13,15-16,22-25,31H,4,7-8,14,17-21H2,1-2H3,(H,39,41)
InChIKeyPTZPRTMLSQDSBW-UHFFFAOYSA-N
XLogP9.00
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.70
LogP ≤ 59.00
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-[2-fluoro-5-(trifluoromethyl)phenoxy]-6-phenylhexyl]piperidin-4-yl]phenyl]-2-methylpropanamide?
The IUPAC name of N-[3-[1-[6-[2-fluoro-5-(trifluoromethyl)phenoxy]-6-phenylhexyl]piperidin-4-yl]phenyl]-2-methylpropanamide (CID 22048865) is N-[3-[1-[6-[2-fluoro-5-(trifluoromethyl)phenoxy]-6-phenylhexyl]piperidin-4-yl]phenyl]-2-methylpropanamide.
What is the SMILES notation for N-[3-[1-[6-[2-fluoro-5-(trifluoromethyl)phenoxy]-6-phenylhexyl]piperidin-4-yl]phenyl]-2-methylpropanamide?
The canonical SMILES for N-[3-[1-[6-[2-fluoro-5-(trifluoromethyl)phenoxy]-6-phenylhexyl]piperidin-4-yl]phenyl]-2-methylpropanamide is CC(C)C(=O)Nc1cccc(C2CCN(CCCCCC(Oc3cc(C(F)(F)F)ccc3F)c3ccccc3)CC2)c1.
What is the InChIKey of N-[3-[1-[6-[2-fluoro-5-(trifluoromethyl)phenoxy]-6-phenylhexyl]piperidin-4-yl]phenyl]-2-methylpropanamide?
The InChIKey is PTZPRTMLSQDSBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40F4N2O2/c1-24(2)33(41)39-29-13-9-12-27(22-29)25-17-20-40(21-18-25)19-8-4-7-14-31(26-10-5-3-6-11-26)42-32-23-28(34(36,37)38)15-16-30(32)35/h3,5-6,9-13,15-16,22-25,31H,4,7-8,14,17-21H2,1-2H3,(H,39,41).
What are the key properties of N-[3-[1-[6-[2-fluoro-5-(trifluoromethyl)phenoxy]-6-phenylhexyl]piperidin-4-yl]phenyl]-2-methylpropanamide?
N-[3-[1-[6-[2-fluoro-5-(trifluoromethyl)phenoxy]-6-phenylhexyl]piperidin-4-yl]phenyl]-2-methylpropanamide has a molecular weight of 584.70 g/mol, XLogP of 9.00, 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-[2-fluoro-5-(trifluoromethyl)phenoxy]-6-phenylhexyl]piperidin-4-yl]phenyl]-2-methylpropanamide is sourced from PubChem (CID 22048865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).