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

C31H34F4N2O2 — CID 22048978

IUPACN-[3-[1-[3-[2-fluoro-5-(trifluoromethyl)phenoxy]-3-phenylpropyl]piperidin-4-yl]phenyl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1cccc(C2CCN(CCC(Oc3cc(C(F)(F)F)ccc3F)c3ccccc3)CC2)c1
InChIInChI=1S/C31H34F4N2O2/c1-21(2)30(38)36-26-10-6-9-24(19-26)22-13-16-37(17-14-22)18-15-28(23-7-4-3-5-8-23)39-29-20-25(31(33,34)35)11-12-27(29)32/h3-12,19-22,28H,13-18H2,1-2H3,(H,36,38)
InChIKeySPFPZKPDSAJYHO-UHFFFAOYSA-N
MW542.62 g/mol
LogP7.83
Rot. Bonds9

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

N-[3-[1-[3-[2-fluoro-5-(trifluoromethyl)phenoxy]-3-phenylpropyl]piperidin-4-yl]phenyl]-2-methylpropanamide (PubChem CID 22048978) has the molecular formula C31H34F4N2O2 and a molecular weight of 542.62 g/mol. Its IUPAC name is N-[3-[1-[3-[2-fluoro-5-(trifluoromethyl)phenoxy]-3-phenylpropyl]piperidin-4-yl]phenyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[3-[1-[3-[2-fluoro-5-(trifluoromethyl)phenoxy]-3-phenylpropyl]piperidin-4-yl]phenyl]-2-methylpropanamide
PubChem CID22048978
Molecular FormulaC31H34F4N2O2
Molecular Weight542.62 g/mol
Exact Mass542.26
IUPAC NameN-[3-[1-[3-[2-fluoro-5-(trifluoromethyl)phenoxy]-3-phenylpropyl]piperidin-4-yl]phenyl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1cccc(C2CCN(CCC(Oc3cc(C(F)(F)F)ccc3F)c3ccccc3)CC2)c1
InChIInChI=1S/C31H34F4N2O2/c1-21(2)30(38)36-26-10-6-9-24(19-26)22-13-16-37(17-14-22)18-15-28(23-7-4-3-5-8-23)39-29-20-25(31(33,34)35)11-12-27(29)32/h3-12,19-22,28H,13-18H2,1-2H3,(H,36,38)
InChIKeySPFPZKPDSAJYHO-UHFFFAOYSA-N
XLogP7.83
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.62
LogP ≤ 57.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[3-[2-fluoro-5-(trifluoromethyl)phenoxy]-3-phenylpropyl]piperidin-4-yl]phenyl]-2-methylpropanamide?
The IUPAC name of N-[3-[1-[3-[2-fluoro-5-(trifluoromethyl)phenoxy]-3-phenylpropyl]piperidin-4-yl]phenyl]-2-methylpropanamide (CID 22048978) is N-[3-[1-[3-[2-fluoro-5-(trifluoromethyl)phenoxy]-3-phenylpropyl]piperidin-4-yl]phenyl]-2-methylpropanamide.
What is the SMILES notation for N-[3-[1-[3-[2-fluoro-5-(trifluoromethyl)phenoxy]-3-phenylpropyl]piperidin-4-yl]phenyl]-2-methylpropanamide?
The canonical SMILES for N-[3-[1-[3-[2-fluoro-5-(trifluoromethyl)phenoxy]-3-phenylpropyl]piperidin-4-yl]phenyl]-2-methylpropanamide is CC(C)C(=O)Nc1cccc(C2CCN(CCC(Oc3cc(C(F)(F)F)ccc3F)c3ccccc3)CC2)c1.
What is the InChIKey of N-[3-[1-[3-[2-fluoro-5-(trifluoromethyl)phenoxy]-3-phenylpropyl]piperidin-4-yl]phenyl]-2-methylpropanamide?
The InChIKey is SPFPZKPDSAJYHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F4N2O2/c1-21(2)30(38)36-26-10-6-9-24(19-26)22-13-16-37(17-14-22)18-15-28(23-7-4-3-5-8-23)39-29-20-25(31(33,34)35)11-12-27(29)32/h3-12,19-22,28H,13-18H2,1-2H3,(H,36,38).
What are the key properties of N-[3-[1-[3-[2-fluoro-5-(trifluoromethyl)phenoxy]-3-phenylpropyl]piperidin-4-yl]phenyl]-2-methylpropanamide?
N-[3-[1-[3-[2-fluoro-5-(trifluoromethyl)phenoxy]-3-phenylpropyl]piperidin-4-yl]phenyl]-2-methylpropanamide has a molecular weight of 542.62 g/mol, XLogP of 7.83, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[3-[2-fluoro-5-(trifluoromethyl)phenoxy]-3-phenylpropyl]piperidin-4-yl]phenyl]-2-methylpropanamide is sourced from PubChem (CID 22048978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).