1-[5-(3-chloro-4-pyridinyl)-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]-N-methylpiperidine-4-carboxamide

C22H20ClF3N6O — CID 71200390

IUPAC1-[5-(3-chloro-4-pyridinyl)-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]-N-methylpiperidine-4-carboxamide
SMILESCNC(=O)C1CCN(c2nnc(-c3ccc(C(F)(F)F)cc3)c(-c3ccncc3Cl)n2)CC1
InChIInChI=1S/C22H20ClF3N6O/c1-27-20(33)14-7-10-32(11-8-14)21-29-19(16-6-9-28-12-17(16)23)18(30-31-21)13-2-4-15(5-3-13)22(24,25)26/h2-6,9,12,14H,7-8,10-11H2,1H3,(H,27,33)
InChIKeyVUVVDMITOLBPTJ-UHFFFAOYSA-N
MW476.89 g/mol
LogP4.24
Rot. Bonds4

About 1-[5-(3-chloro-4-pyridinyl)-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]-N-methylpiperidine-4-carboxamide

1-[5-(3-chloro-4-pyridinyl)-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]-N-methylpiperidine-4-carboxamide (PubChem CID 71200390) has the molecular formula C22H20ClF3N6O and a molecular weight of 476.89 g/mol. Its IUPAC name is 1-[5-(3-chloro-4-pyridinyl)-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]-N-methylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[5-(3-chloro-4-pyridinyl)-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]-N-methylpiperidine-4-carboxamide
PubChem CID71200390
Molecular FormulaC22H20ClF3N6O
Molecular Weight476.89 g/mol
Exact Mass476.13
IUPAC Name1-[5-(3-chloro-4-pyridinyl)-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]-N-methylpiperidine-4-carboxamide
SMILESCNC(=O)C1CCN(c2nnc(-c3ccc(C(F)(F)F)cc3)c(-c3ccncc3Cl)n2)CC1
InChIInChI=1S/C22H20ClF3N6O/c1-27-20(33)14-7-10-32(11-8-14)21-29-19(16-6-9-28-12-17(16)23)18(30-31-21)13-2-4-15(5-3-13)22(24,25)26/h2-6,9,12,14H,7-8,10-11H2,1H3,(H,27,33)
InChIKeyVUVVDMITOLBPTJ-UHFFFAOYSA-N
XLogP4.24
TPSA83.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.89
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-[5-(3-chloro-4-pyridinyl)-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one
CID 71200187
1-[5-(3-chloro-4-pyridinyl)-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]-3-(ethylamino)pyrrolidine-3-carboxamide
CID 143312955
[1-[5-(3-chloro-4-pyridinyl)-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]azetidin-3-yl] morpholine-4-carboxylate
CID 71200365
N-[1-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]piperidin-4-yl]-2-methylpropanamide
CID 24857903
(2R)-3-chloro-N-[1-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]piperidin-4-yl]-2-methylbutanamide
CID 143313549
N-[1-[5-(3-chloro-4-pyridinyl)-6-[4-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidin-4-yl]-2-methylpropanamide
CID 71200381
[4-[5-(3-chloro-4-pyridinyl)-6-[4-(trifluoromethyl)phenyl]pyridazin-3-yl]piperazin-1-yl]-pyrrolidin-1-ylmethanone
CID 71200161
1-[4-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]piperazin-1-yl]-2-ethoxyethanone
CID 143313745
3-(3-chloro-4-pyridinyl)-5-(4,4-difluoropiperidin-1-yl)-2-[4-(trifluoromethyl)phenyl]pyrazine
CID 89365417
tert-butyl 3-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]oxyazetidine-1-carboxylate
CID 58851895
N-[1-[6-(3-fluoro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]piperidin-4-yl]propanamide
CID 71200155
N-[1-[6-(3-chloro-4-pyridinyl)-5-[2-fluoro-4-(trifluoromethyl)phenyl]pyrazin-2-yl]azetidin-3-yl]-2-methylpropanamide
CID 143313715

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-chloro-4-pyridinyl)-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]-N-methylpiperidine-4-carboxamide?
The IUPAC name of 1-[5-(3-chloro-4-pyridinyl)-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]-N-methylpiperidine-4-carboxamide (CID 71200390) is 1-[5-(3-chloro-4-pyridinyl)-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]-N-methylpiperidine-4-carboxamide.
What is the SMILES notation for 1-[5-(3-chloro-4-pyridinyl)-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]-N-methylpiperidine-4-carboxamide?
The canonical SMILES for 1-[5-(3-chloro-4-pyridinyl)-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]-N-methylpiperidine-4-carboxamide is CNC(=O)C1CCN(c2nnc(-c3ccc(C(F)(F)F)cc3)c(-c3ccncc3Cl)n2)CC1.
What is the InChIKey of 1-[5-(3-chloro-4-pyridinyl)-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]-N-methylpiperidine-4-carboxamide?
The InChIKey is VUVVDMITOLBPTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF3N6O/c1-27-20(33)14-7-10-32(11-8-14)21-29-19(16-6-9-28-12-17(16)23)18(30-31-21)13-2-4-15(5-3-13)22(24,25)26/h2-6,9,12,14H,7-8,10-11H2,1H3,(H,27,33).
What are the key properties of 1-[5-(3-chloro-4-pyridinyl)-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]-N-methylpiperidine-4-carboxamide?
1-[5-(3-chloro-4-pyridinyl)-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]-N-methylpiperidine-4-carboxamide has a molecular weight of 476.89 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-chloro-4-pyridinyl)-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]-N-methylpiperidine-4-carboxamide is sourced from PubChem (CID 71200390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).