3,4-dichloro-N-[1-[(4-hydroxyphenyl)methyl]piperidin-4-yl]benzamide;2,2,2-trifluoroacetic acid

C21H21Cl2F3N2O4 — CID 44536606

IUPAC3,4-dichloro-N-[1-[(4-hydroxyphenyl)methyl]piperidin-4-yl]benzamide;2,2,2-trifluoroacetic acid
SMILESO=C(NC1CCN(Cc2ccc(O)cc2)CC1)c1ccc(Cl)c(Cl)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H20Cl2N2O2.C2HF3O2/c20-17-6-3-14(11-18(17)21)19(25)22-15-7-9-23(10-8-15)12-13-1-4-16(24)5-2-13;3-2(4,5)1(6)7/h1-6,11,15,24H,7-10,12H2,(H,22,25);(H,6,7)
InChIKeyUQCHNAMEPDHQAG-UHFFFAOYSA-N
MW493.31 g/mol
LogP4.73
Rot. Bonds4

About 3,4-dichloro-N-[1-[(4-hydroxyphenyl)methyl]piperidin-4-yl]benzamide;2,2,2-trifluoroacetic acid

3,4-dichloro-N-[1-[(4-hydroxyphenyl)methyl]piperidin-4-yl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 44536606) has the molecular formula C21H21Cl2F3N2O4 and a molecular weight of 493.31 g/mol. Its IUPAC name is 3,4-dichloro-N-[1-[(4-hydroxyphenyl)methyl]piperidin-4-yl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3,4-dichloro-N-[1-[(4-hydroxyphenyl)methyl]piperidin-4-yl]benzamide;2,2,2-trifluoroacetic acid
PubChem CID44536606
Molecular FormulaC21H21Cl2F3N2O4
Molecular Weight493.31 g/mol
Exact Mass492.08
IUPAC Name3,4-dichloro-N-[1-[(4-hydroxyphenyl)methyl]piperidin-4-yl]benzamide;2,2,2-trifluoroacetic acid
SMILESO=C(NC1CCN(Cc2ccc(O)cc2)CC1)c1ccc(Cl)c(Cl)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H20Cl2N2O2.C2HF3O2/c20-17-6-3-14(11-18(17)21)19(25)22-15-7-9-23(10-8-15)12-13-1-4-16(24)5-2-13;3-2(4,5)1(6)7/h1-6,11,15,24H,7-10,12H2,(H,22,25);(H,6,7)
InChIKeyUQCHNAMEPDHQAG-UHFFFAOYSA-N
XLogP4.73
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.31
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[1-[(4-hydroxyphenyl)methyl]piperidin-4-yl]benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3,4-dichloro-N-[1-[(4-hydroxyphenyl)methyl]piperidin-4-yl]benzamide;2,2,2-trifluoroacetic acid (CID 44536606) is 3,4-dichloro-N-[1-[(4-hydroxyphenyl)methyl]piperidin-4-yl]benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3,4-dichloro-N-[1-[(4-hydroxyphenyl)methyl]piperidin-4-yl]benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3,4-dichloro-N-[1-[(4-hydroxyphenyl)methyl]piperidin-4-yl]benzamide;2,2,2-trifluoroacetic acid is O=C(NC1CCN(Cc2ccc(O)cc2)CC1)c1ccc(Cl)c(Cl)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 3,4-dichloro-N-[1-[(4-hydroxyphenyl)methyl]piperidin-4-yl]benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is UQCHNAMEPDHQAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl2N2O2.C2HF3O2/c20-17-6-3-14(11-18(17)21)19(25)22-15-7-9-23(10-8-15)12-13-1-4-16(24)5-2-13;3-2(4,5)1(6)7/h1-6,11,15,24H,7-10,12H2,(H,22,25);(H,6,7).
What are the key properties of 3,4-dichloro-N-[1-[(4-hydroxyphenyl)methyl]piperidin-4-yl]benzamide;2,2,2-trifluoroacetic acid?
3,4-dichloro-N-[1-[(4-hydroxyphenyl)methyl]piperidin-4-yl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 493.31 g/mol, XLogP of 4.73, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[1-[(4-hydroxyphenyl)methyl]piperidin-4-yl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44536606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).