2-[3,5-dichloro-4-[4-hydroxy-3-(4-phenylpiperidine-1-carbonyl)phenoxy]phenyl]-1,2,4-triazine-3,5-dione

C27H22Cl2N4O5 — CID 22339763

IUPAC2-[3,5-dichloro-4-[4-hydroxy-3-(4-phenylpiperidine-1-carbonyl)phenoxy]phenyl]-1,2,4-triazine-3,5-dione
SMILESO=C(c1cc(Oc2c(Cl)cc(-n3ncc(=O)[nH]c3=O)cc2Cl)ccc1O)N1CCC(c2ccccc2)CC1
InChIInChI=1S/C27H22Cl2N4O5/c28-21-12-18(33-27(37)31-24(35)15-30-33)13-22(29)25(21)38-19-6-7-23(34)20(14-19)26(36)32-10-8-17(9-11-32)16-4-2-1-3-5-16/h1-7,12-15,17,34H,8-11H2,(H,31,35,37)
InChIKeyUQPRRGZRINFCTL-UHFFFAOYSA-N
MW553.40 g/mol
LogP4.75
Rot. Bonds5

About 2-[3,5-dichloro-4-[4-hydroxy-3-(4-phenylpiperidine-1-carbonyl)phenoxy]phenyl]-1,2,4-triazine-3,5-dione

2-[3,5-dichloro-4-[4-hydroxy-3-(4-phenylpiperidine-1-carbonyl)phenoxy]phenyl]-1,2,4-triazine-3,5-dione (PubChem CID 22339763) has the molecular formula C27H22Cl2N4O5 and a molecular weight of 553.40 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[4-hydroxy-3-(4-phenylpiperidine-1-carbonyl)phenoxy]phenyl]-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name2-[3,5-dichloro-4-[4-hydroxy-3-(4-phenylpiperidine-1-carbonyl)phenoxy]phenyl]-1,2,4-triazine-3,5-dione
PubChem CID22339763
Molecular FormulaC27H22Cl2N4O5
Molecular Weight553.40 g/mol
Exact Mass552.10
IUPAC Name2-[3,5-dichloro-4-[4-hydroxy-3-(4-phenylpiperidine-1-carbonyl)phenoxy]phenyl]-1,2,4-triazine-3,5-dione
SMILESO=C(c1cc(Oc2c(Cl)cc(-n3ncc(=O)[nH]c3=O)cc2Cl)ccc1O)N1CCC(c2ccccc2)CC1
InChIInChI=1S/C27H22Cl2N4O5/c28-21-12-18(33-27(37)31-24(35)15-30-33)13-22(29)25(21)38-19-6-7-23(34)20(14-19)26(36)32-10-8-17(9-11-32)16-4-2-1-3-5-16/h1-7,12-15,17,34H,8-11H2,(H,31,35,37)
InChIKeyUQPRRGZRINFCTL-UHFFFAOYSA-N
XLogP4.75
TPSA117.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.40
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-[4-hydroxy-3-(4-phenylpiperidine-1-carbonyl)phenoxy]phenyl]-1,2,4-triazine-3,5-dione?
The IUPAC name of 2-[3,5-dichloro-4-[4-hydroxy-3-(4-phenylpiperidine-1-carbonyl)phenoxy]phenyl]-1,2,4-triazine-3,5-dione (CID 22339763) is 2-[3,5-dichloro-4-[4-hydroxy-3-(4-phenylpiperidine-1-carbonyl)phenoxy]phenyl]-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 2-[3,5-dichloro-4-[4-hydroxy-3-(4-phenylpiperidine-1-carbonyl)phenoxy]phenyl]-1,2,4-triazine-3,5-dione?
The canonical SMILES for 2-[3,5-dichloro-4-[4-hydroxy-3-(4-phenylpiperidine-1-carbonyl)phenoxy]phenyl]-1,2,4-triazine-3,5-dione is O=C(c1cc(Oc2c(Cl)cc(-n3ncc(=O)[nH]c3=O)cc2Cl)ccc1O)N1CCC(c2ccccc2)CC1.
What is the InChIKey of 2-[3,5-dichloro-4-[4-hydroxy-3-(4-phenylpiperidine-1-carbonyl)phenoxy]phenyl]-1,2,4-triazine-3,5-dione?
The InChIKey is UQPRRGZRINFCTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22Cl2N4O5/c28-21-12-18(33-27(37)31-24(35)15-30-33)13-22(29)25(21)38-19-6-7-23(34)20(14-19)26(36)32-10-8-17(9-11-32)16-4-2-1-3-5-16/h1-7,12-15,17,34H,8-11H2,(H,31,35,37).
What are the key properties of 2-[3,5-dichloro-4-[4-hydroxy-3-(4-phenylpiperidine-1-carbonyl)phenoxy]phenyl]-1,2,4-triazine-3,5-dione?
2-[3,5-dichloro-4-[4-hydroxy-3-(4-phenylpiperidine-1-carbonyl)phenoxy]phenyl]-1,2,4-triazine-3,5-dione has a molecular weight of 553.40 g/mol, XLogP of 4.75, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dichloro-4-[4-hydroxy-3-(4-phenylpiperidine-1-carbonyl)phenoxy]phenyl]-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 22339763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).