4-[2-chloro-5-(trifluoromethyl)phenoxy]-N-(1-methyl-6-oxopyridazin-3-yl)piperidine-1-carboxamide

C18H18ClF3N4O3 — CID 50916006

IUPAC4-[2-chloro-5-(trifluoromethyl)phenoxy]-N-(1-methyl-6-oxopyridazin-3-yl)piperidine-1-carboxamide
SMILESCn1nc(NC(=O)N2CCC(Oc3cc(C(F)(F)F)ccc3Cl)CC2)ccc1=O
InChIInChI=1S/C18H18ClF3N4O3/c1-25-16(27)5-4-15(24-25)23-17(28)26-8-6-12(7-9-26)29-14-10-11(18(20,21)22)2-3-13(14)19/h2-5,10,12H,6-9H2,1H3,(H,23,24,28)
InChIKeyKVIVNPDEGLJCIP-UHFFFAOYSA-N
MW430.81 g/mol
LogP3.53
Rot. Bonds3

About 4-[2-chloro-5-(trifluoromethyl)phenoxy]-N-(1-methyl-6-oxopyridazin-3-yl)piperidine-1-carboxamide

4-[2-chloro-5-(trifluoromethyl)phenoxy]-N-(1-methyl-6-oxopyridazin-3-yl)piperidine-1-carboxamide (PubChem CID 50916006) has the molecular formula C18H18ClF3N4O3 and a molecular weight of 430.81 g/mol. Its IUPAC name is 4-[2-chloro-5-(trifluoromethyl)phenoxy]-N-(1-methyl-6-oxopyridazin-3-yl)piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[2-chloro-5-(trifluoromethyl)phenoxy]-N-(1-methyl-6-oxopyridazin-3-yl)piperidine-1-carboxamide
PubChem CID50916006
Molecular FormulaC18H18ClF3N4O3
Molecular Weight430.81 g/mol
Exact Mass430.10
IUPAC Name4-[2-chloro-5-(trifluoromethyl)phenoxy]-N-(1-methyl-6-oxopyridazin-3-yl)piperidine-1-carboxamide
SMILESCn1nc(NC(=O)N2CCC(Oc3cc(C(F)(F)F)ccc3Cl)CC2)ccc1=O
InChIInChI=1S/C18H18ClF3N4O3/c1-25-16(27)5-4-15(24-25)23-17(28)26-8-6-12(7-9-26)29-14-10-11(18(20,21)22)2-3-13(14)19/h2-5,10,12H,6-9H2,1H3,(H,23,24,28)
InChIKeyKVIVNPDEGLJCIP-UHFFFAOYSA-N
XLogP3.53
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.81
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-5-(trifluoromethyl)phenoxy]-N-(1-methyl-6-oxopyridazin-3-yl)piperidine-1-carboxamide?
The IUPAC name of 4-[2-chloro-5-(trifluoromethyl)phenoxy]-N-(1-methyl-6-oxopyridazin-3-yl)piperidine-1-carboxamide (CID 50916006) is 4-[2-chloro-5-(trifluoromethyl)phenoxy]-N-(1-methyl-6-oxopyridazin-3-yl)piperidine-1-carboxamide.
What is the SMILES notation for 4-[2-chloro-5-(trifluoromethyl)phenoxy]-N-(1-methyl-6-oxopyridazin-3-yl)piperidine-1-carboxamide?
The canonical SMILES for 4-[2-chloro-5-(trifluoromethyl)phenoxy]-N-(1-methyl-6-oxopyridazin-3-yl)piperidine-1-carboxamide is Cn1nc(NC(=O)N2CCC(Oc3cc(C(F)(F)F)ccc3Cl)CC2)ccc1=O.
What is the InChIKey of 4-[2-chloro-5-(trifluoromethyl)phenoxy]-N-(1-methyl-6-oxopyridazin-3-yl)piperidine-1-carboxamide?
The InChIKey is KVIVNPDEGLJCIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClF3N4O3/c1-25-16(27)5-4-15(24-25)23-17(28)26-8-6-12(7-9-26)29-14-10-11(18(20,21)22)2-3-13(14)19/h2-5,10,12H,6-9H2,1H3,(H,23,24,28).
What are the key properties of 4-[2-chloro-5-(trifluoromethyl)phenoxy]-N-(1-methyl-6-oxopyridazin-3-yl)piperidine-1-carboxamide?
4-[2-chloro-5-(trifluoromethyl)phenoxy]-N-(1-methyl-6-oxopyridazin-3-yl)piperidine-1-carboxamide has a molecular weight of 430.81 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-5-(trifluoromethyl)phenoxy]-N-(1-methyl-6-oxopyridazin-3-yl)piperidine-1-carboxamide is sourced from PubChem (CID 50916006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).