(4-amino-5-chloro-2-methoxyphenyl)-[4-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]methanone

C19H18ClF3N6O2 — CID 46950428

IUPAC(4-amino-5-chloro-2-methoxyphenyl)-[4-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]methanone
SMILESCOc1cc(N)c(Cl)cc1C(=O)N1CCC(c2ccnc3nc(C(F)(F)F)nn23)CC1
InChIInChI=1S/C19H18ClF3N6O2/c1-31-15-9-13(24)12(20)8-11(15)16(30)28-6-3-10(4-7-28)14-2-5-25-18-26-17(19(21,22)23)27-29(14)18/h2,5,8-10H,3-4,6-7,24H2,1H3
InChIKeyHMFWBTUSCZZUSO-UHFFFAOYSA-N
MW454.84 g/mol
LogP3.41
Rot. Bonds3

About (4-amino-5-chloro-2-methoxyphenyl)-[4-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]methanone

(4-amino-5-chloro-2-methoxyphenyl)-[4-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]methanone (PubChem CID 46950428) has the molecular formula C19H18ClF3N6O2 and a molecular weight of 454.84 g/mol. Its IUPAC name is (4-amino-5-chloro-2-methoxyphenyl)-[4-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(4-amino-5-chloro-2-methoxyphenyl)-[4-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]methanone
PubChem CID46950428
Molecular FormulaC19H18ClF3N6O2
Molecular Weight454.84 g/mol
Exact Mass454.11
IUPAC Name(4-amino-5-chloro-2-methoxyphenyl)-[4-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]methanone
SMILESCOc1cc(N)c(Cl)cc1C(=O)N1CCC(c2ccnc3nc(C(F)(F)F)nn23)CC1
InChIInChI=1S/C19H18ClF3N6O2/c1-31-15-9-13(24)12(20)8-11(15)16(30)28-6-3-10(4-7-28)14-2-5-25-18-26-17(19(21,22)23)27-29(14)18/h2,5,8-10H,3-4,6-7,24H2,1H3
InChIKeyHMFWBTUSCZZUSO-UHFFFAOYSA-N
XLogP3.41
TPSA98.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.84
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze (4-amino-5-chloro-2-methoxyphenyl)-[4-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]methanone with MolForge

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Related Compounds

(5-tert-butyl-3-methylfuran-2-yl)-[4-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]methanone
CID 46950426
1H-pyrazol-5-yl-[4-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]methanone
CID 95797653
(4-amino-5-chloro-2-methoxyphenyl)-[4-(dimethylamino)piperidin-1-yl]methanone
CID 90104894
(4-amino-5-chloro-2-methoxyphenyl)-piperidin-1-ylmethanone
CID 110465007
1-(4-amino-5-chloro-2-methoxybenzoyl)piperidine-4-carboxamide;hydrochloride
CID 119673960
(4-amino-5-chloro-2-methoxyphenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 119682788
1-[1-oxo-1-[4-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]propan-2-yl]pyrrolidin-2-one
CID 16669536
3-(2-propan-2-ylimidazol-1-yl)-1-[4-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]propan-1-one
CID 95797657
N-[1-(4-amino-5-chloro-2-methoxybenzoyl)piperidin-4-yl]-N-ethylmethanesulfonamide;hydrochloride
CID 119780867
(4-amino-5-chloro-2-methoxyphenyl)-(4-phenoxypiperidin-1-yl)methanone;hydrochloride
CID 119725126
(4-amino-5-chloro-2-methoxyphenyl)-(3,3-dimethylpiperidin-1-yl)methanone;hydrochloride
CID 119734706
(4-amino-5-chloro-2-methoxyphenyl)-(3-aminopiperidin-1-yl)methanone
CID 122080175

Frequently Asked Questions

What is the IUPAC name of (4-amino-5-chloro-2-methoxyphenyl)-[4-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]methanone?
The IUPAC name of (4-amino-5-chloro-2-methoxyphenyl)-[4-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]methanone (CID 46950428) is (4-amino-5-chloro-2-methoxyphenyl)-[4-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (4-amino-5-chloro-2-methoxyphenyl)-[4-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]methanone?
The canonical SMILES for (4-amino-5-chloro-2-methoxyphenyl)-[4-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]methanone is COc1cc(N)c(Cl)cc1C(=O)N1CCC(c2ccnc3nc(C(F)(F)F)nn23)CC1.
What is the InChIKey of (4-amino-5-chloro-2-methoxyphenyl)-[4-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]methanone?
The InChIKey is HMFWBTUSCZZUSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF3N6O2/c1-31-15-9-13(24)12(20)8-11(15)16(30)28-6-3-10(4-7-28)14-2-5-25-18-26-17(19(21,22)23)27-29(14)18/h2,5,8-10H,3-4,6-7,24H2,1H3.
What are the key properties of (4-amino-5-chloro-2-methoxyphenyl)-[4-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]methanone?
(4-amino-5-chloro-2-methoxyphenyl)-[4-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]methanone has a molecular weight of 454.84 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-5-chloro-2-methoxyphenyl)-[4-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 46950428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).