2-[3,5-dichloro-4-[3-(3-cyclohexylpiperidine-1-carbonyl)-4-hydroxyphenoxy]phenyl]-1,2,4-triazine-3,5-dione

C27H28Cl2N4O5 — CID 22339381

IUPAC2-[3,5-dichloro-4-[3-(3-cyclohexylpiperidine-1-carbonyl)-4-hydroxyphenoxy]phenyl]-1,2,4-triazine-3,5-dione
SMILESO=C(c1cc(Oc2c(Cl)cc(-n3ncc(=O)[nH]c3=O)cc2Cl)ccc1O)N1CCCC(C2CCCCC2)C1
InChIInChI=1S/C27H28Cl2N4O5/c28-21-11-18(33-27(37)31-24(35)14-30-33)12-22(29)25(21)38-19-8-9-23(34)20(13-19)26(36)32-10-4-7-17(15-32)16-5-2-1-3-6-16/h8-9,11-14,16-17,34H,1-7,10,15H2,(H,31,35,37)
InChIKeyPQVXIBLSINHCTB-UHFFFAOYSA-N
MW559.45 g/mol
LogP5.16
Rot. Bonds5

About 2-[3,5-dichloro-4-[3-(3-cyclohexylpiperidine-1-carbonyl)-4-hydroxyphenoxy]phenyl]-1,2,4-triazine-3,5-dione

2-[3,5-dichloro-4-[3-(3-cyclohexylpiperidine-1-carbonyl)-4-hydroxyphenoxy]phenyl]-1,2,4-triazine-3,5-dione (PubChem CID 22339381) has the molecular formula C27H28Cl2N4O5 and a molecular weight of 559.45 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[3-(3-cyclohexylpiperidine-1-carbonyl)-4-hydroxyphenoxy]phenyl]-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name2-[3,5-dichloro-4-[3-(3-cyclohexylpiperidine-1-carbonyl)-4-hydroxyphenoxy]phenyl]-1,2,4-triazine-3,5-dione
PubChem CID22339381
Molecular FormulaC27H28Cl2N4O5
Molecular Weight559.45 g/mol
Exact Mass558.14
IUPAC Name2-[3,5-dichloro-4-[3-(3-cyclohexylpiperidine-1-carbonyl)-4-hydroxyphenoxy]phenyl]-1,2,4-triazine-3,5-dione
SMILESO=C(c1cc(Oc2c(Cl)cc(-n3ncc(=O)[nH]c3=O)cc2Cl)ccc1O)N1CCCC(C2CCCCC2)C1
InChIInChI=1S/C27H28Cl2N4O5/c28-21-11-18(33-27(37)31-24(35)14-30-33)12-22(29)25(21)38-19-8-9-23(34)20(13-19)26(36)32-10-4-7-17(15-32)16-5-2-1-3-6-16/h8-9,11-14,16-17,34H,1-7,10,15H2,(H,31,35,37)
InChIKeyPQVXIBLSINHCTB-UHFFFAOYSA-N
XLogP5.16
TPSA117.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.45
LogP ≤ 55.16
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-[3-(3-cyclohexylpiperidine-1-carbonyl)-4-hydroxyphenoxy]phenyl]-1,2,4-triazine-3,5-dione?
The IUPAC name of 2-[3,5-dichloro-4-[3-(3-cyclohexylpiperidine-1-carbonyl)-4-hydroxyphenoxy]phenyl]-1,2,4-triazine-3,5-dione (CID 22339381) is 2-[3,5-dichloro-4-[3-(3-cyclohexylpiperidine-1-carbonyl)-4-hydroxyphenoxy]phenyl]-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 2-[3,5-dichloro-4-[3-(3-cyclohexylpiperidine-1-carbonyl)-4-hydroxyphenoxy]phenyl]-1,2,4-triazine-3,5-dione?
The canonical SMILES for 2-[3,5-dichloro-4-[3-(3-cyclohexylpiperidine-1-carbonyl)-4-hydroxyphenoxy]phenyl]-1,2,4-triazine-3,5-dione is O=C(c1cc(Oc2c(Cl)cc(-n3ncc(=O)[nH]c3=O)cc2Cl)ccc1O)N1CCCC(C2CCCCC2)C1.
What is the InChIKey of 2-[3,5-dichloro-4-[3-(3-cyclohexylpiperidine-1-carbonyl)-4-hydroxyphenoxy]phenyl]-1,2,4-triazine-3,5-dione?
The InChIKey is PQVXIBLSINHCTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28Cl2N4O5/c28-21-11-18(33-27(37)31-24(35)14-30-33)12-22(29)25(21)38-19-8-9-23(34)20(13-19)26(36)32-10-4-7-17(15-32)16-5-2-1-3-6-16/h8-9,11-14,16-17,34H,1-7,10,15H2,(H,31,35,37).
What are the key properties of 2-[3,5-dichloro-4-[3-(3-cyclohexylpiperidine-1-carbonyl)-4-hydroxyphenoxy]phenyl]-1,2,4-triazine-3,5-dione?
2-[3,5-dichloro-4-[3-(3-cyclohexylpiperidine-1-carbonyl)-4-hydroxyphenoxy]phenyl]-1,2,4-triazine-3,5-dione has a molecular weight of 559.45 g/mol, XLogP of 5.16, 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-[3-(3-cyclohexylpiperidine-1-carbonyl)-4-hydroxyphenoxy]phenyl]-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 22339381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).