N-[4-methyl-3-(6-morpholin-4-yl-2-oxo-3H-1,3-benzoxazol-4-yl)phenyl]-3-(trifluoromethyl)benzamide

C26H22F3N3O4 — CID 155883526

IUPACN-[4-methyl-3-(6-morpholin-4-yl-2-oxo-3H-1,3-benzoxazol-4-yl)phenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cc(N2CCOCC2)cc2oc(=O)[nH]c12
InChIInChI=1S/C26H22F3N3O4/c1-15-5-6-18(30-24(33)16-3-2-4-17(11-16)26(27,28)29)12-20(15)21-13-19(32-7-9-35-10-8-32)14-22-23(21)31-25(34)36-22/h2-6,11-14H,7-10H2,1H3,(H,30,33)(H,31,34)
InChIKeySPUNUQAIABKRGH-UHFFFAOYSA-N
MW497.47 g/mol
LogP5.20
Rot. Bonds4

About N-[4-methyl-3-(6-morpholin-4-yl-2-oxo-3H-1,3-benzoxazol-4-yl)phenyl]-3-(trifluoromethyl)benzamide

N-[4-methyl-3-(6-morpholin-4-yl-2-oxo-3H-1,3-benzoxazol-4-yl)phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 155883526) has the molecular formula C26H22F3N3O4 and a molecular weight of 497.47 g/mol. Its IUPAC name is N-[4-methyl-3-(6-morpholin-4-yl-2-oxo-3H-1,3-benzoxazol-4-yl)phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-methyl-3-(6-morpholin-4-yl-2-oxo-3H-1,3-benzoxazol-4-yl)phenyl]-3-(trifluoromethyl)benzamide
PubChem CID155883526
Molecular FormulaC26H22F3N3O4
Molecular Weight497.47 g/mol
Exact Mass497.16
IUPAC NameN-[4-methyl-3-(6-morpholin-4-yl-2-oxo-3H-1,3-benzoxazol-4-yl)phenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cc(N2CCOCC2)cc2oc(=O)[nH]c12
InChIInChI=1S/C26H22F3N3O4/c1-15-5-6-18(30-24(33)16-3-2-4-17(11-16)26(27,28)29)12-20(15)21-13-19(32-7-9-35-10-8-32)14-22-23(21)31-25(34)36-22/h2-6,11-14H,7-10H2,1H3,(H,30,33)(H,31,34)
InChIKeySPUNUQAIABKRGH-UHFFFAOYSA-N
XLogP5.20
TPSA87.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.47
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-(6-morpholin-4-yl-2-oxo-3H-1,3-benzoxazol-4-yl)phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-methyl-3-(6-morpholin-4-yl-2-oxo-3H-1,3-benzoxazol-4-yl)phenyl]-3-(trifluoromethyl)benzamide (CID 155883526) is N-[4-methyl-3-(6-morpholin-4-yl-2-oxo-3H-1,3-benzoxazol-4-yl)phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-methyl-3-(6-morpholin-4-yl-2-oxo-3H-1,3-benzoxazol-4-yl)phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-methyl-3-(6-morpholin-4-yl-2-oxo-3H-1,3-benzoxazol-4-yl)phenyl]-3-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cc(N2CCOCC2)cc2oc(=O)[nH]c12.
What is the InChIKey of N-[4-methyl-3-(6-morpholin-4-yl-2-oxo-3H-1,3-benzoxazol-4-yl)phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is SPUNUQAIABKRGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N3O4/c1-15-5-6-18(30-24(33)16-3-2-4-17(11-16)26(27,28)29)12-20(15)21-13-19(32-7-9-35-10-8-32)14-22-23(21)31-25(34)36-22/h2-6,11-14H,7-10H2,1H3,(H,30,33)(H,31,34).
What are the key properties of N-[4-methyl-3-(6-morpholin-4-yl-2-oxo-3H-1,3-benzoxazol-4-yl)phenyl]-3-(trifluoromethyl)benzamide?
N-[4-methyl-3-(6-morpholin-4-yl-2-oxo-3H-1,3-benzoxazol-4-yl)phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 497.47 g/mol, XLogP of 5.20, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-3-(6-morpholin-4-yl-2-oxo-3H-1,3-benzoxazol-4-yl)phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 155883526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).