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

C29H28F3N3O5 — CID 44524142

IUPAC4-cyano-N-[4-[3-[(4-hydroxypiperidin-1-yl)methyl]-4-methoxyphenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(-c2ccc(NC(=O)c3ccc(C#N)cc3)cc2)cc1CN1CCC(O)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H27N3O3.C2HF3O2/c1-33-26-11-8-22(16-23(26)18-30-14-12-25(31)13-15-30)20-6-9-24(10-7-20)29-27(32)21-4-2-19(17-28)3-5-21;3-2(4,5)1(6)7/h2-11,16,25,31H,12-15,18H2,1H3,(H,29,32);(H,6,7)
InChIKeyVVJVYEFOQYUGSK-UHFFFAOYSA-N
MW555.55 g/mol
LogP5.08
Rot. Bonds6

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

4-cyano-N-[4-[3-[(4-hydroxypiperidin-1-yl)methyl]-4-methoxyphenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 44524142) has the molecular formula C29H28F3N3O5 and a molecular weight of 555.55 g/mol. Its IUPAC name is 4-cyano-N-[4-[3-[(4-hydroxypiperidin-1-yl)methyl]-4-methoxyphenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-cyano-N-[4-[3-[(4-hydroxypiperidin-1-yl)methyl]-4-methoxyphenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
PubChem CID44524142
Molecular FormulaC29H28F3N3O5
Molecular Weight555.55 g/mol
Exact Mass555.20
IUPAC Name4-cyano-N-[4-[3-[(4-hydroxypiperidin-1-yl)methyl]-4-methoxyphenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(-c2ccc(NC(=O)c3ccc(C#N)cc3)cc2)cc1CN1CCC(O)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H27N3O3.C2HF3O2/c1-33-26-11-8-22(16-23(26)18-30-14-12-25(31)13-15-30)20-6-9-24(10-7-20)29-27(32)21-4-2-19(17-28)3-5-21;3-2(4,5)1(6)7/h2-11,16,25,31H,12-15,18H2,1H3,(H,29,32);(H,6,7)
InChIKeyVVJVYEFOQYUGSK-UHFFFAOYSA-N
XLogP5.08
TPSA122.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.55
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[4-[3-[(4-hydroxypiperidin-1-yl)methyl]-4-methoxyphenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-cyano-N-[4-[3-[(4-hydroxypiperidin-1-yl)methyl]-4-methoxyphenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid (CID 44524142) is 4-cyano-N-[4-[3-[(4-hydroxypiperidin-1-yl)methyl]-4-methoxyphenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-cyano-N-[4-[3-[(4-hydroxypiperidin-1-yl)methyl]-4-methoxyphenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-cyano-N-[4-[3-[(4-hydroxypiperidin-1-yl)methyl]-4-methoxyphenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid is COc1ccc(-c2ccc(NC(=O)c3ccc(C#N)cc3)cc2)cc1CN1CCC(O)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-cyano-N-[4-[3-[(4-hydroxypiperidin-1-yl)methyl]-4-methoxyphenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is VVJVYEFOQYUGSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O3.C2HF3O2/c1-33-26-11-8-22(16-23(26)18-30-14-12-25(31)13-15-30)20-6-9-24(10-7-20)29-27(32)21-4-2-19(17-28)3-5-21;3-2(4,5)1(6)7/h2-11,16,25,31H,12-15,18H2,1H3,(H,29,32);(H,6,7).
What are the key properties of 4-cyano-N-[4-[3-[(4-hydroxypiperidin-1-yl)methyl]-4-methoxyphenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid?
4-cyano-N-[4-[3-[(4-hydroxypiperidin-1-yl)methyl]-4-methoxyphenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 555.55 g/mol, XLogP of 5.08, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[4-[3-[(4-hydroxypiperidin-1-yl)methyl]-4-methoxyphenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44524142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).