N-[3-[1-[3-(3-chlorophenoxy)-3-(4-fluorophenyl)propyl]piperidin-4-yl]phenyl]-2-methylpropanamide

C30H34ClFN2O2 — CID 22049305

IUPACN-[3-[1-[3-(3-chlorophenoxy)-3-(4-fluorophenyl)propyl]piperidin-4-yl]phenyl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1cccc(C2CCN(CCC(Oc3cccc(Cl)c3)c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C30H34ClFN2O2/c1-21(2)30(35)33-27-7-3-5-24(19-27)22-13-16-34(17-14-22)18-15-29(23-9-11-26(32)12-10-23)36-28-8-4-6-25(31)20-28/h3-12,19-22,29H,13-18H2,1-2H3,(H,33,35)
InChIKeyDLGZQRSSDGPMCC-UHFFFAOYSA-N
MW509.07 g/mol
LogP7.46
Rot. Bonds9

About N-[3-[1-[3-(3-chlorophenoxy)-3-(4-fluorophenyl)propyl]piperidin-4-yl]phenyl]-2-methylpropanamide

N-[3-[1-[3-(3-chlorophenoxy)-3-(4-fluorophenyl)propyl]piperidin-4-yl]phenyl]-2-methylpropanamide (PubChem CID 22049305) has the molecular formula C30H34ClFN2O2 and a molecular weight of 509.07 g/mol. Its IUPAC name is N-[3-[1-[3-(3-chlorophenoxy)-3-(4-fluorophenyl)propyl]piperidin-4-yl]phenyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[3-[1-[3-(3-chlorophenoxy)-3-(4-fluorophenyl)propyl]piperidin-4-yl]phenyl]-2-methylpropanamide
PubChem CID22049305
Molecular FormulaC30H34ClFN2O2
Molecular Weight509.07 g/mol
Exact Mass508.23
IUPAC NameN-[3-[1-[3-(3-chlorophenoxy)-3-(4-fluorophenyl)propyl]piperidin-4-yl]phenyl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1cccc(C2CCN(CCC(Oc3cccc(Cl)c3)c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C30H34ClFN2O2/c1-21(2)30(35)33-27-7-3-5-24(19-27)22-13-16-34(17-14-22)18-15-29(23-9-11-26(32)12-10-23)36-28-8-4-6-25(31)20-28/h3-12,19-22,29H,13-18H2,1-2H3,(H,33,35)
InChIKeyDLGZQRSSDGPMCC-UHFFFAOYSA-N
XLogP7.46
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.07
LogP ≤ 57.46
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-(3-chlorophenoxy)-3-(4-fluorophenyl)propyl]piperidin-4-yl]phenyl]-2-methylpropanamide?
The IUPAC name of N-[3-[1-[3-(3-chlorophenoxy)-3-(4-fluorophenyl)propyl]piperidin-4-yl]phenyl]-2-methylpropanamide (CID 22049305) is N-[3-[1-[3-(3-chlorophenoxy)-3-(4-fluorophenyl)propyl]piperidin-4-yl]phenyl]-2-methylpropanamide.
What is the SMILES notation for N-[3-[1-[3-(3-chlorophenoxy)-3-(4-fluorophenyl)propyl]piperidin-4-yl]phenyl]-2-methylpropanamide?
The canonical SMILES for N-[3-[1-[3-(3-chlorophenoxy)-3-(4-fluorophenyl)propyl]piperidin-4-yl]phenyl]-2-methylpropanamide is CC(C)C(=O)Nc1cccc(C2CCN(CCC(Oc3cccc(Cl)c3)c3ccc(F)cc3)CC2)c1.
What is the InChIKey of N-[3-[1-[3-(3-chlorophenoxy)-3-(4-fluorophenyl)propyl]piperidin-4-yl]phenyl]-2-methylpropanamide?
The InChIKey is DLGZQRSSDGPMCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClFN2O2/c1-21(2)30(35)33-27-7-3-5-24(19-27)22-13-16-34(17-14-22)18-15-29(23-9-11-26(32)12-10-23)36-28-8-4-6-25(31)20-28/h3-12,19-22,29H,13-18H2,1-2H3,(H,33,35).
What are the key properties of N-[3-[1-[3-(3-chlorophenoxy)-3-(4-fluorophenyl)propyl]piperidin-4-yl]phenyl]-2-methylpropanamide?
N-[3-[1-[3-(3-chlorophenoxy)-3-(4-fluorophenyl)propyl]piperidin-4-yl]phenyl]-2-methylpropanamide has a molecular weight of 509.07 g/mol, XLogP of 7.46, 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-(3-chlorophenoxy)-3-(4-fluorophenyl)propyl]piperidin-4-yl]phenyl]-2-methylpropanamide is sourced from PubChem (CID 22049305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).