3-chloro-N-[4-[3-[(4-hydroxypiperidin-1-yl)methyl]-4-methoxyphenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid

C28H28ClF3N2O5 — CID 44525536

IUPAC3-chloro-N-[4-[3-[(4-hydroxypiperidin-1-yl)methyl]-4-methoxyphenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(-c2ccc(NC(=O)c3cccc(Cl)c3)cc2)cc1CN1CCC(O)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H27ClN2O3.C2HF3O2/c1-32-25-10-7-19(15-21(25)17-29-13-11-24(30)12-14-29)18-5-8-23(9-6-18)28-26(31)20-3-2-4-22(27)16-20;3-2(4,5)1(6)7/h2-10,15-16,24,30H,11-14,17H2,1H3,(H,28,31);(H,6,7)
InChIKeyMMAPBYDQJKHTGC-UHFFFAOYSA-N
MW564.99 g/mol
LogP5.86
Rot. Bonds6

About 3-chloro-N-[4-[3-[(4-hydroxypiperidin-1-yl)methyl]-4-methoxyphenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid

3-chloro-N-[4-[3-[(4-hydroxypiperidin-1-yl)methyl]-4-methoxyphenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 44525536) has the molecular formula C28H28ClF3N2O5 and a molecular weight of 564.99 g/mol. Its IUPAC name is 3-chloro-N-[4-[3-[(4-hydroxypiperidin-1-yl)methyl]-4-methoxyphenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-chloro-N-[4-[3-[(4-hydroxypiperidin-1-yl)methyl]-4-methoxyphenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
PubChem CID44525536
Molecular FormulaC28H28ClF3N2O5
Molecular Weight564.99 g/mol
Exact Mass564.16
IUPAC Name3-chloro-N-[4-[3-[(4-hydroxypiperidin-1-yl)methyl]-4-methoxyphenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(-c2ccc(NC(=O)c3cccc(Cl)c3)cc2)cc1CN1CCC(O)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H27ClN2O3.C2HF3O2/c1-32-25-10-7-19(15-21(25)17-29-13-11-24(30)12-14-29)18-5-8-23(9-6-18)28-26(31)20-3-2-4-22(27)16-20;3-2(4,5)1(6)7/h2-10,15-16,24,30H,11-14,17H2,1H3,(H,28,31);(H,6,7)
InChIKeyMMAPBYDQJKHTGC-UHFFFAOYSA-N
XLogP5.86
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.99
LogP ≤ 55.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-[3-[(4-hydroxypiperidin-1-yl)methyl]-4-methoxyphenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-chloro-N-[4-[3-[(4-hydroxypiperidin-1-yl)methyl]-4-methoxyphenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid (CID 44525536) is 3-chloro-N-[4-[3-[(4-hydroxypiperidin-1-yl)methyl]-4-methoxyphenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-chloro-N-[4-[3-[(4-hydroxypiperidin-1-yl)methyl]-4-methoxyphenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-chloro-N-[4-[3-[(4-hydroxypiperidin-1-yl)methyl]-4-methoxyphenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid is COc1ccc(-c2ccc(NC(=O)c3cccc(Cl)c3)cc2)cc1CN1CCC(O)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-chloro-N-[4-[3-[(4-hydroxypiperidin-1-yl)methyl]-4-methoxyphenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is MMAPBYDQJKHTGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN2O3.C2HF3O2/c1-32-25-10-7-19(15-21(25)17-29-13-11-24(30)12-14-29)18-5-8-23(9-6-18)28-26(31)20-3-2-4-22(27)16-20;3-2(4,5)1(6)7/h2-10,15-16,24,30H,11-14,17H2,1H3,(H,28,31);(H,6,7).
What are the key properties of 3-chloro-N-[4-[3-[(4-hydroxypiperidin-1-yl)methyl]-4-methoxyphenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid?
3-chloro-N-[4-[3-[(4-hydroxypiperidin-1-yl)methyl]-4-methoxyphenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 564.99 g/mol, XLogP of 5.86, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[4-[3-[(4-hydroxypiperidin-1-yl)methyl]-4-methoxyphenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44525536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).