N-[4-(1-benzylpiperidin-4-yl)oxy-3-chlorophenyl]-4-fluorobenzamide;2,2,2-trifluoroacetic acid

C27H25ClF4N2O4 — CID 44526564

IUPACN-[4-(1-benzylpiperidin-4-yl)oxy-3-chlorophenyl]-4-fluorobenzamide;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1ccc(OC2CCN(Cc3ccccc3)CC2)c(Cl)c1)c1ccc(F)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H24ClFN2O2.C2HF3O2/c26-23-16-21(28-25(30)19-6-8-20(27)9-7-19)10-11-24(23)31-22-12-14-29(15-13-22)17-18-4-2-1-3-5-18;3-2(4,5)1(6)7/h1-11,16,22H,12-15,17H2,(H,28,30);(H,6,7)
InChIKeyCRVUKOUGZISWIY-UHFFFAOYSA-N
MW552.95 g/mol
LogP6.41
Rot. Bonds6

About N-[4-(1-benzylpiperidin-4-yl)oxy-3-chlorophenyl]-4-fluorobenzamide;2,2,2-trifluoroacetic acid

N-[4-(1-benzylpiperidin-4-yl)oxy-3-chlorophenyl]-4-fluorobenzamide;2,2,2-trifluoroacetic acid (PubChem CID 44526564) has the molecular formula C27H25ClF4N2O4 and a molecular weight of 552.95 g/mol. Its IUPAC name is N-[4-(1-benzylpiperidin-4-yl)oxy-3-chlorophenyl]-4-fluorobenzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[4-(1-benzylpiperidin-4-yl)oxy-3-chlorophenyl]-4-fluorobenzamide;2,2,2-trifluoroacetic acid
PubChem CID44526564
Molecular FormulaC27H25ClF4N2O4
Molecular Weight552.95 g/mol
Exact Mass552.14
IUPAC NameN-[4-(1-benzylpiperidin-4-yl)oxy-3-chlorophenyl]-4-fluorobenzamide;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1ccc(OC2CCN(Cc3ccccc3)CC2)c(Cl)c1)c1ccc(F)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H24ClFN2O2.C2HF3O2/c26-23-16-21(28-25(30)19-6-8-20(27)9-7-19)10-11-24(23)31-22-12-14-29(15-13-22)17-18-4-2-1-3-5-18;3-2(4,5)1(6)7/h1-11,16,22H,12-15,17H2,(H,28,30);(H,6,7)
InChIKeyCRVUKOUGZISWIY-UHFFFAOYSA-N
XLogP6.41
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.95
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-(1-benzylpiperidin-4-yl)oxy-3-chlorophenyl]-4-fluorobenzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[4-(1-benzylpiperidin-4-yl)oxy-3-chlorophenyl]-4-fluorobenzamide;2,2,2-trifluoroacetic acid (CID 44526564) is N-[4-(1-benzylpiperidin-4-yl)oxy-3-chlorophenyl]-4-fluorobenzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[4-(1-benzylpiperidin-4-yl)oxy-3-chlorophenyl]-4-fluorobenzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[4-(1-benzylpiperidin-4-yl)oxy-3-chlorophenyl]-4-fluorobenzamide;2,2,2-trifluoroacetic acid is O=C(Nc1ccc(OC2CCN(Cc3ccccc3)CC2)c(Cl)c1)c1ccc(F)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[4-(1-benzylpiperidin-4-yl)oxy-3-chlorophenyl]-4-fluorobenzamide;2,2,2-trifluoroacetic acid?
The InChIKey is CRVUKOUGZISWIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClFN2O2.C2HF3O2/c26-23-16-21(28-25(30)19-6-8-20(27)9-7-19)10-11-24(23)31-22-12-14-29(15-13-22)17-18-4-2-1-3-5-18;3-2(4,5)1(6)7/h1-11,16,22H,12-15,17H2,(H,28,30);(H,6,7).
What are the key properties of N-[4-(1-benzylpiperidin-4-yl)oxy-3-chlorophenyl]-4-fluorobenzamide;2,2,2-trifluoroacetic acid?
N-[4-(1-benzylpiperidin-4-yl)oxy-3-chlorophenyl]-4-fluorobenzamide;2,2,2-trifluoroacetic acid has a molecular weight of 552.95 g/mol, XLogP of 6.41, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1-benzylpiperidin-4-yl)oxy-3-chlorophenyl]-4-fluorobenzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44526564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).