N-[(3S)-1-ethylpiperidin-3-yl]-5-phenyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

C20H21F3N6O — CID 1204780

IUPACN-[(3S)-1-ethylpiperidin-3-yl]-5-phenyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCCN1CCC[C@H](NC(=O)c2nc3nc(-c4ccccc4)cc(C(F)(F)F)n3n2)C1
InChIInChI=1S/C20H21F3N6O/c1-2-28-10-6-9-14(12-28)24-18(30)17-26-19-25-15(13-7-4-3-5-8-13)11-16(20(21,22)23)29(19)27-17/h3-5,7-8,11,14H,2,6,9-10,12H2,1H3,(H,24,30)/t14-/m0/s1
InChIKeyFYZKAUFDLDIJRM-AWEZNQCLSA-N
MW418.42 g/mol
LogP3.02
Rot. Bonds4

About N-[(3S)-1-ethylpiperidin-3-yl]-5-phenyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

N-[(3S)-1-ethylpiperidin-3-yl]-5-phenyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 1204780) has the molecular formula C20H21F3N6O and a molecular weight of 418.42 g/mol. Its IUPAC name is N-[(3S)-1-ethylpiperidin-3-yl]-5-phenyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-[(3S)-1-ethylpiperidin-3-yl]-5-phenyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID1204780
Molecular FormulaC20H21F3N6O
Molecular Weight418.42 g/mol
Exact Mass418.17
IUPAC NameN-[(3S)-1-ethylpiperidin-3-yl]-5-phenyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCCN1CCC[C@H](NC(=O)c2nc3nc(-c4ccccc4)cc(C(F)(F)F)n3n2)C1
InChIInChI=1S/C20H21F3N6O/c1-2-28-10-6-9-14(12-28)24-18(30)17-26-19-25-15(13-7-4-3-5-8-13)11-16(20(21,22)23)29(19)27-17/h3-5,7-8,11,14H,2,6,9-10,12H2,1H3,(H,24,30)/t14-/m0/s1
InChIKeyFYZKAUFDLDIJRM-AWEZNQCLSA-N
XLogP3.02
TPSA75.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Etc-159
CID 86280523
Khk-IN-3
CID 155385439
1[2(3Fluorophenyl)5H,6H,7H,8Hpyrazolo[3,2b]quinazolin9yl]piperazine (Inh 6)
CID 1441765
N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-6-phenylpyrimidin-4-yl]acetamide
CID 25138072
Imidazo[1,2-a]pyrazin-8(5H)-one, 7-[(3,4-difluorophenyl)methyl]-6,7-dihydro-2-[5-methyl-2-[(1-methyl-1H-pyrazol-5-yl)amino]-4-pyrimidinyl]-
CID 129116809
(6S)-7-[(3,4-difluorophenyl)methyl]-6-methyl-2-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-5,6-dihydroimidazo[1,2-a]pyrazin-8-one
CID 129136448
5-[5-amino-7-(4-fluorophenyl)-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1H-pyridin-2-one
CID 164611330
2-[(4-Methyl-1-piperazinyl)carbonyl]-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 1015601
(5,7-Diphenylpyrazolo[1,5-a]pyrimidin-2-yl)(4-methylpiperazin-1-yl)methanone
CID 1050346
3-bromo-N-butyl-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1921960
hexahydropyrrolo[1,2-a]pyrazin-2(1H)-yl[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 5207625
3-chloro-2-(hexahydropyrrolo[1,2-a]pyrazin-2(1H)-ylcarbonyl)-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 3273387

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-ethylpiperidin-3-yl]-5-phenyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of N-[(3S)-1-ethylpiperidin-3-yl]-5-phenyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide (CID 1204780) is N-[(3S)-1-ethylpiperidin-3-yl]-5-phenyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for N-[(3S)-1-ethylpiperidin-3-yl]-5-phenyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for N-[(3S)-1-ethylpiperidin-3-yl]-5-phenyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide is CCN1CCC[C@H](NC(=O)c2nc3nc(-c4ccccc4)cc(C(F)(F)F)n3n2)C1.
What is the InChIKey of N-[(3S)-1-ethylpiperidin-3-yl]-5-phenyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is FYZKAUFDLDIJRM-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H21F3N6O/c1-2-28-10-6-9-14(12-28)24-18(30)17-26-19-25-15(13-7-4-3-5-8-13)11-16(20(21,22)23)29(19)27-17/h3-5,7-8,11,14H,2,6,9-10,12H2,1H3,(H,24,30)/t14-/m0/s1.
What are the key properties of N-[(3S)-1-ethylpiperidin-3-yl]-5-phenyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
N-[(3S)-1-ethylpiperidin-3-yl]-5-phenyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 418.42 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-ethylpiperidin-3-yl]-5-phenyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 1204780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).