(3S)-N-(3-chloro-4-methoxyphenyl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-3-carboxamide

C19H18ClF3N6O2 — CID 39313401

IUPAC(3S)-N-(3-chloro-4-methoxyphenyl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-3-carboxamide
SMILESCOc1ccc(NC(=O)[C@H]2CCCN(c3ccc4nnc(C(F)(F)F)n4n3)C2)cc1Cl
InChIInChI=1S/C19H18ClF3N6O2/c1-31-14-5-4-12(9-13(14)20)24-17(30)11-3-2-8-28(10-11)16-7-6-15-25-26-18(19(21,22)23)29(15)27-16/h4-7,9,11H,2-3,8,10H2,1H3,(H,24,30)/t11-/m0/s1
InChIKeyGZLXAKBCGJZSQB-NSHDSACASA-N
MW454.84 g/mol
LogP3.66
Rot. Bonds4

About (3S)-N-(3-chloro-4-methoxyphenyl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-3-carboxamide

(3S)-N-(3-chloro-4-methoxyphenyl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-3-carboxamide (PubChem CID 39313401) has the molecular formula C19H18ClF3N6O2 and a molecular weight of 454.84 g/mol. Its IUPAC name is (3S)-N-(3-chloro-4-methoxyphenyl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(3-chloro-4-methoxyphenyl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-3-carboxamide
PubChem CID39313401
Molecular FormulaC19H18ClF3N6O2
Molecular Weight454.84 g/mol
Exact Mass454.11
IUPAC Name(3S)-N-(3-chloro-4-methoxyphenyl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-3-carboxamide
SMILESCOc1ccc(NC(=O)[C@H]2CCCN(c3ccc4nnc(C(F)(F)F)n4n3)C2)cc1Cl
InChIInChI=1S/C19H18ClF3N6O2/c1-31-14-5-4-12(9-13(14)20)24-17(30)11-3-2-8-28(10-11)16-7-6-15-25-26-18(19(21,22)23)29(15)27-16/h4-7,9,11H,2-3,8,10H2,1H3,(H,24,30)/t11-/m0/s1
InChIKeyGZLXAKBCGJZSQB-NSHDSACASA-N
XLogP3.66
TPSA84.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.84
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(3R)-N-(3-chloro-4-methoxyphenyl)-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide
CID 97161733
(3R)-N-(3-chloro-4-fluorophenyl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-3-carboxamide
CID 39339800
(3R)-N-(3-chloro-4-methoxyphenyl)-1-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide
CID 39351137
(3S)-N-(3-chloro-4-methoxyphenyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide
CID 39354463
(3R)-N-[4-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-3-carboxamide
CID 39349284
N-cycloheptyl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-3-carboxamide
CID 42654035
1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N-phenylpiperidine-3-carboxamide
CID 133488886
N-(3-chloro-4-methoxyphenyl)-1-(2,2,2-trifluoroacetyl)piperidine-3-carboxamide
CID 110344299
N-butyl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-3-carboxamide
CID 49431618
N-(3-chloro-4-methoxyphenyl)-1-[6-(3-methylphenyl)pyridazin-3-yl]piperidine-3-carboxamide
CID 53025152
N-(3-chloro-4-methoxyphenyl)-1-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 53071336
(3R)-N-(2,5-dimethoxyphenyl)-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide
CID 39313049

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(3-chloro-4-methoxyphenyl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-3-carboxamide?
The IUPAC name of (3S)-N-(3-chloro-4-methoxyphenyl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-3-carboxamide (CID 39313401) is (3S)-N-(3-chloro-4-methoxyphenyl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(3-chloro-4-methoxyphenyl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-(3-chloro-4-methoxyphenyl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-3-carboxamide is COc1ccc(NC(=O)[C@H]2CCCN(c3ccc4nnc(C(F)(F)F)n4n3)C2)cc1Cl.
What is the InChIKey of (3S)-N-(3-chloro-4-methoxyphenyl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-3-carboxamide?
The InChIKey is GZLXAKBCGJZSQB-NSHDSACASA-N. The full InChI is InChI=1S/C19H18ClF3N6O2/c1-31-14-5-4-12(9-13(14)20)24-17(30)11-3-2-8-28(10-11)16-7-6-15-25-26-18(19(21,22)23)29(15)27-16/h4-7,9,11H,2-3,8,10H2,1H3,(H,24,30)/t11-/m0/s1.
What are the key properties of (3S)-N-(3-chloro-4-methoxyphenyl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-3-carboxamide?
(3S)-N-(3-chloro-4-methoxyphenyl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-3-carboxamide has a molecular weight of 454.84 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(3-chloro-4-methoxyphenyl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-3-carboxamide is sourced from PubChem (CID 39313401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).