N-[[3-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]quinoline-2-carboxamide

C21H16F3N3O3 — CID 59652607

IUPACN-[[3-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]quinoline-2-carboxamide
SMILESO=C(NCc1cccc(C2=NOC(O)(C(F)(F)F)C2)c1)c1ccc2ccccc2n1
InChIInChI=1S/C21H16F3N3O3/c22-21(23,24)20(29)11-18(27-30-20)15-6-3-4-13(10-15)12-25-19(28)17-9-8-14-5-1-2-7-16(14)26-17/h1-10,29H,11-12H2,(H,25,28)
InChIKeyLSPLSDZJQZVXEE-UHFFFAOYSA-N
MW415.37 g/mol
LogP3.54
Rot. Bonds4

About N-[[3-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]quinoline-2-carboxamide

N-[[3-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]quinoline-2-carboxamide (PubChem CID 59652607) has the molecular formula C21H16F3N3O3 and a molecular weight of 415.37 g/mol. Its IUPAC name is N-[[3-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]quinoline-2-carboxamide.

Molecular Properties

Compound NameN-[[3-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]quinoline-2-carboxamide
PubChem CID59652607
Molecular FormulaC21H16F3N3O3
Molecular Weight415.37 g/mol
Exact Mass415.11
IUPAC NameN-[[3-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]quinoline-2-carboxamide
SMILESO=C(NCc1cccc(C2=NOC(O)(C(F)(F)F)C2)c1)c1ccc2ccccc2n1
InChIInChI=1S/C21H16F3N3O3/c22-21(23,24)20(29)11-18(27-30-20)15-6-3-4-13(10-15)12-25-19(28)17-9-8-14-5-1-2-7-16(14)26-17/h1-10,29H,11-12H2,(H,25,28)
InChIKeyLSPLSDZJQZVXEE-UHFFFAOYSA-N
XLogP3.54
TPSA83.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.37
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-benzyl-3-[[3-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]urea
CID 59652464
4-chloro-N-[[3-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]benzamide
CID 59652495
3-amino-N-[[3-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]benzamide
CID 67593914
N-[[3-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]pyridine-3-carboxamide
CID 59652429
N-[[3-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]-2-(4-methoxyphenyl)acetamide
CID 59652669
1-(4-chlorophenyl)-3-[[3-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]urea
CID 59652635
1-[[3-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]-3-(2-methoxyphenyl)urea
CID 59652452
N-[[4-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]benzamide
CID 59652423
3-naphthalen-2-yl-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol
CID 2742980
(5R)-3-naphthalen-2-yl-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol
CID 690721
3-[3-[(quinolin-8-ylmethylamino)methyl]phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol
CID 59652450
N-[[3-(cyclopropanecarbonylamino)phenyl]methyl]quinoline-2-carboxamide
CID 17408613

Frequently Asked Questions

What is the IUPAC name of N-[[3-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]quinoline-2-carboxamide?
The IUPAC name of N-[[3-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]quinoline-2-carboxamide (CID 59652607) is N-[[3-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]quinoline-2-carboxamide.
What is the SMILES notation for N-[[3-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]quinoline-2-carboxamide?
The canonical SMILES for N-[[3-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]quinoline-2-carboxamide is O=C(NCc1cccc(C2=NOC(O)(C(F)(F)F)C2)c1)c1ccc2ccccc2n1.
What is the InChIKey of N-[[3-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]quinoline-2-carboxamide?
The InChIKey is LSPLSDZJQZVXEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3O3/c22-21(23,24)20(29)11-18(27-30-20)15-6-3-4-13(10-15)12-25-19(28)17-9-8-14-5-1-2-7-16(14)26-17/h1-10,29H,11-12H2,(H,25,28).
What are the key properties of N-[[3-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]quinoline-2-carboxamide?
N-[[3-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]quinoline-2-carboxamide has a molecular weight of 415.37 g/mol, XLogP of 3.54, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]quinoline-2-carboxamide is sourced from PubChem (CID 59652607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).