3-amino-N-[3-methyl-4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2-benzoxazole-4-carboxamide

C23H18F3N5O3 — CID 66721624

IUPAC3-amino-N-[3-methyl-4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2-benzoxazole-4-carboxamide
SMILESCc1cc(NC(=O)c2cccc3onc(N)c23)ccc1NC(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H18F3N5O3/c1-12-11-15(28-21(32)16-3-2-4-18-19(16)20(27)31-34-18)9-10-17(12)30-22(33)29-14-7-5-13(6-8-14)23(24,25)26/h2-11H,1H3,(H2,27,31)(H,28,32)(H2,29,30,33)
InChIKeyXSTQIJAZIKOKAB-UHFFFAOYSA-N
MW469.42 g/mol
LogP5.63
Rot. Bonds4

About 3-amino-N-[3-methyl-4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2-benzoxazole-4-carboxamide

3-amino-N-[3-methyl-4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2-benzoxazole-4-carboxamide (PubChem CID 66721624) has the molecular formula C23H18F3N5O3 and a molecular weight of 469.42 g/mol. Its IUPAC name is 3-amino-N-[3-methyl-4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2-benzoxazole-4-carboxamide.

Molecular Properties

Compound Name3-amino-N-[3-methyl-4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2-benzoxazole-4-carboxamide
PubChem CID66721624
Molecular FormulaC23H18F3N5O3
Molecular Weight469.42 g/mol
Exact Mass469.14
IUPAC Name3-amino-N-[3-methyl-4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2-benzoxazole-4-carboxamide
SMILESCc1cc(NC(=O)c2cccc3onc(N)c23)ccc1NC(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H18F3N5O3/c1-12-11-15(28-21(32)16-3-2-4-18-19(16)20(27)31-34-18)9-10-17(12)30-22(33)29-14-7-5-13(6-8-14)23(24,25)26/h2-11H,1H3,(H2,27,31)(H,28,32)(H2,29,30,33)
InChIKeyXSTQIJAZIKOKAB-UHFFFAOYSA-N
XLogP5.63
TPSA122.28 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.42
LogP ≤ 55.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-N-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]-1,2-benzoxazole-4-carboxamide
CID 25176101
3-amino-N-[4-[(3,4-difluorophenyl)carbamoylamino]phenyl]-1,2-benzoxazole-4-carboxamide
CID 25176103
3-amino-N-[4-[(3-chloro-4-fluorophenyl)carbamoylamino]phenyl]-1,2-benzoxazole-4-carboxamide
CID 25174179
3-amino-7-methoxy-N-[3-[[[4-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]-1,2-benzoxazole-4-carboxamide
CID 25174826
N-[3-methyl-4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]-2-(trifluoromethyl)benzamide
CID 87595403
5-(113C)methyl-N-[4-(trifluoromethyl)phenyl]-(4,5-13C2)1,2-oxazole-4-carboxamide
CID 10869480
3-amino-1-methyl-N-[3-[[[4-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]indazole-4-carboxamide
CID 25175157
1-(2-fluoro-3-methylphenyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 97161924
2-hydroxy-1-N,3-N-bis[4-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide
CID 155920070
1-(2-aminophenyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 61315174
1-[4-(3-amino-1,2-benzoxazol-4-yl)phenyl]-3-[4-(dimethylamino)phenyl]urea
CID 11463344
4-methyl-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 110860907

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[3-methyl-4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2-benzoxazole-4-carboxamide?
The IUPAC name of 3-amino-N-[3-methyl-4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2-benzoxazole-4-carboxamide (CID 66721624) is 3-amino-N-[3-methyl-4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2-benzoxazole-4-carboxamide.
What is the SMILES notation for 3-amino-N-[3-methyl-4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2-benzoxazole-4-carboxamide?
The canonical SMILES for 3-amino-N-[3-methyl-4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2-benzoxazole-4-carboxamide is Cc1cc(NC(=O)c2cccc3onc(N)c23)ccc1NC(=O)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-amino-N-[3-methyl-4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2-benzoxazole-4-carboxamide?
The InChIKey is XSTQIJAZIKOKAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N5O3/c1-12-11-15(28-21(32)16-3-2-4-18-19(16)20(27)31-34-18)9-10-17(12)30-22(33)29-14-7-5-13(6-8-14)23(24,25)26/h2-11H,1H3,(H2,27,31)(H,28,32)(H2,29,30,33).
What are the key properties of 3-amino-N-[3-methyl-4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2-benzoxazole-4-carboxamide?
3-amino-N-[3-methyl-4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2-benzoxazole-4-carboxamide has a molecular weight of 469.42 g/mol, XLogP of 5.63, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[3-methyl-4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2-benzoxazole-4-carboxamide is sourced from PubChem (CID 66721624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).