N-[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]-1-methylpiperidine-3-carboxamide

C19H21F3N4O2 — CID 170441999

IUPACN-[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]-1-methylpiperidine-3-carboxamide
SMILESCc1cc(NC(=O)C2CCCN(C)C2)nnc1-c1ccc(C(F)(F)F)cc1O
InChIInChI=1S/C19H21F3N4O2/c1-11-8-16(23-18(28)12-4-3-7-26(2)10-12)24-25-17(11)14-6-5-13(9-15(14)27)19(20,21)22/h5-6,8-9,12,27H,3-4,7,10H2,1-2H3,(H,23,24,28)
InChIKeyPGPKKBHKHSPOII-UHFFFAOYSA-N
MW394.40 g/mol
LogP3.46
Rot. Bonds3

About N-[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]-1-methylpiperidine-3-carboxamide

N-[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]-1-methylpiperidine-3-carboxamide (PubChem CID 170441999) has the molecular formula C19H21F3N4O2 and a molecular weight of 394.40 g/mol. Its IUPAC name is N-[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]-1-methylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]-1-methylpiperidine-3-carboxamide
PubChem CID170441999
Molecular FormulaC19H21F3N4O2
Molecular Weight394.40 g/mol
Exact Mass394.16
IUPAC NameN-[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]-1-methylpiperidine-3-carboxamide
SMILESCc1cc(NC(=O)C2CCCN(C)C2)nnc1-c1ccc(C(F)(F)F)cc1O
InChIInChI=1S/C19H21F3N4O2/c1-11-8-16(23-18(28)12-4-3-7-26(2)10-12)24-25-17(11)14-6-5-13(9-15(14)27)19(20,21)22/h5-6,8-9,12,27H,3-4,7,10H2,1-2H3,(H,23,24,28)
InChIKeyPGPKKBHKHSPOII-UHFFFAOYSA-N
XLogP3.46
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.40
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]-1-methylpiperidine-3-carboxamide?
The IUPAC name of N-[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]-1-methylpiperidine-3-carboxamide (CID 170441999) is N-[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]-1-methylpiperidine-3-carboxamide.
What is the SMILES notation for N-[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]-1-methylpiperidine-3-carboxamide?
The canonical SMILES for N-[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]-1-methylpiperidine-3-carboxamide is Cc1cc(NC(=O)C2CCCN(C)C2)nnc1-c1ccc(C(F)(F)F)cc1O.
What is the InChIKey of N-[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]-1-methylpiperidine-3-carboxamide?
The InChIKey is PGPKKBHKHSPOII-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N4O2/c1-11-8-16(23-18(28)12-4-3-7-26(2)10-12)24-25-17(11)14-6-5-13(9-15(14)27)19(20,21)22/h5-6,8-9,12,27H,3-4,7,10H2,1-2H3,(H,23,24,28).
What are the key properties of N-[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]-1-methylpiperidine-3-carboxamide?
N-[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]-1-methylpiperidine-3-carboxamide has a molecular weight of 394.40 g/mol, XLogP of 3.46, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]-1-methylpiperidine-3-carboxamide is sourced from PubChem (CID 170441999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).