2-phenyl-N-(6-piperazin-1-yl-3-pyridinyl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide;hydrochloride

C20H19ClF3N5O2 — CID 67409969

IUPAC2-phenyl-N-(6-piperazin-1-yl-3-pyridinyl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide;hydrochloride
SMILESCl.O=C(Nc1ccc(N2CCNCC2)nc1)c1oc(-c2ccccc2)nc1C(F)(F)F
InChIInChI=1S/C20H18F3N5O2.ClH/c21-20(22,23)17-16(30-19(27-17)13-4-2-1-3-5-13)18(29)26-14-6-7-15(25-12-14)28-10-8-24-9-11-28;/h1-7,12,24H,8-11H2,(H,26,29);1H
InChIKeyJQDAPLPVQBALGB-UHFFFAOYSA-N
MW453.85 g/mol
LogP3.84
Rot. Bonds4

About 2-phenyl-N-(6-piperazin-1-yl-3-pyridinyl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide;hydrochloride

2-phenyl-N-(6-piperazin-1-yl-3-pyridinyl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide;hydrochloride (PubChem CID 67409969) has the molecular formula C20H19ClF3N5O2 and a molecular weight of 453.85 g/mol. Its IUPAC name is 2-phenyl-N-(6-piperazin-1-yl-3-pyridinyl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide;hydrochloride.

Molecular Properties

Compound Name2-phenyl-N-(6-piperazin-1-yl-3-pyridinyl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide;hydrochloride
PubChem CID67409969
Molecular FormulaC20H19ClF3N5O2
Molecular Weight453.85 g/mol
Exact Mass453.12
IUPAC Name2-phenyl-N-(6-piperazin-1-yl-3-pyridinyl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide;hydrochloride
SMILESCl.O=C(Nc1ccc(N2CCNCC2)nc1)c1oc(-c2ccccc2)nc1C(F)(F)F
InChIInChI=1S/C20H18F3N5O2.ClH/c21-20(22,23)17-16(30-19(27-17)13-4-2-1-3-5-13)18(29)26-14-6-7-15(25-12-14)28-10-8-24-9-11-28;/h1-7,12,24H,8-11H2,(H,26,29);1H
InChIKeyJQDAPLPVQBALGB-UHFFFAOYSA-N
XLogP3.84
TPSA83.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.85
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Dgat1-IN-3
CID 16757107
[2-(3-Chloro-benzyl)-oxazolo[4,5-c]pyridin-4-yl]-(2-piperidin-2-yl-ethyl)-amine
CID 10067786
N,N-dimethyl-2-[3-[4-[2-(1,3-oxazol-2-yl)phenyl]piperazin-1-yl]propylamino]pyridine-3-carboxamide
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2-phenyl-N-(6-(piperazin-1-yl)pyridin-3-yl)-4-(trifluoromethyl)oxazole-5-carboxamide
CID 44528432
4-[5-(2-Cyclohexylamino-pyridin-4-yl)-4-(4-fluoro-phenyl)-oxazol-2-yl]-piperidin-4-ol
CID 44346053
(3R,5S)-N-[(6-amino-2-pyridinyl)methyl]-1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-5-phenylpiperidine-3-carboxamide
CID 53233020
2-[[5-Methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 5307495
4-{4-(4-Fluoro-phenyl)-5-[2-((S)-1-phenyl-ethylamino)-pyridin-4-yl]-oxazol-2-yl}-1-methyl-piperidin-4-ol
CID 9804858
2-[(3-chlorophenyl)methyl]-N-[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]-6-methyl-[1,3]oxazolo[4,5-c]pyridin-4-amine
CID 10002821
[2-(3-Chloro-benzyl)-6-methyl-oxazolo[4,5-c]pyridin-4-yl]-(2,2-difluoro-2-pyridin-2-yl-ethyl)-amine
CID 10387118
[2-(3-Chloro-benzyl)-oxazolo[4,5-c]pyridin-4-yl]-(2,2-difluoro-2-piperidin-2-yl-ethyl)-amine
CID 10409093
2-(4-fluorophenyl)-4-propyl-N-[(2R)-1-(4-pyrazin-2-ylpiperazin-1-yl)propan-2-yl]-1,3-oxazole-5-carboxamide
CID 16069007

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-N-(6-piperazin-1-yl-3-pyridinyl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide;hydrochloride?
The IUPAC name of 2-phenyl-N-(6-piperazin-1-yl-3-pyridinyl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide;hydrochloride (CID 67409969) is 2-phenyl-N-(6-piperazin-1-yl-3-pyridinyl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide;hydrochloride.
What is the SMILES notation for 2-phenyl-N-(6-piperazin-1-yl-3-pyridinyl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide;hydrochloride?
The canonical SMILES for 2-phenyl-N-(6-piperazin-1-yl-3-pyridinyl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide;hydrochloride is Cl.O=C(Nc1ccc(N2CCNCC2)nc1)c1oc(-c2ccccc2)nc1C(F)(F)F.
What is the InChIKey of 2-phenyl-N-(6-piperazin-1-yl-3-pyridinyl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide;hydrochloride?
The InChIKey is JQDAPLPVQBALGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N5O2.ClH/c21-20(22,23)17-16(30-19(27-17)13-4-2-1-3-5-13)18(29)26-14-6-7-15(25-12-14)28-10-8-24-9-11-28;/h1-7,12,24H,8-11H2,(H,26,29);1H.
What are the key properties of 2-phenyl-N-(6-piperazin-1-yl-3-pyridinyl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide;hydrochloride?
2-phenyl-N-(6-piperazin-1-yl-3-pyridinyl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide;hydrochloride has a molecular weight of 453.85 g/mol, XLogP of 3.84, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-N-(6-piperazin-1-yl-3-pyridinyl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide;hydrochloride is sourced from PubChem (CID 67409969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).