N-[4-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)phenyl]-4-methoxy-N-methyl-3-(trifluoromethyl)benzamide

C27H21F3N2O3 — CID 46101134

IUPACN-[4-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)phenyl]-4-methoxy-N-methyl-3-(trifluoromethyl)benzamide
SMILESCOc1ccc(C(=O)N(C)c2ccc(-c3onc4c3CCc3ccccc3-4)cc2)cc1C(F)(F)F
InChIInChI=1S/C27H21F3N2O3/c1-32(26(33)18-10-14-23(34-2)22(15-18)27(28,29)30)19-11-7-17(8-12-19)25-21-13-9-16-5-3-4-6-20(16)24(21)31-35-25/h3-8,10-12,14-15H,9,13H2,1-2H3
InChIKeyYYJXVPIREPQGNM-UHFFFAOYSA-N
MW478.47 g/mol
LogP6.41
Rot. Bonds4

About N-[4-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)phenyl]-4-methoxy-N-methyl-3-(trifluoromethyl)benzamide

N-[4-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)phenyl]-4-methoxy-N-methyl-3-(trifluoromethyl)benzamide (PubChem CID 46101134) has the molecular formula C27H21F3N2O3 and a molecular weight of 478.47 g/mol. Its IUPAC name is N-[4-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)phenyl]-4-methoxy-N-methyl-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)phenyl]-4-methoxy-N-methyl-3-(trifluoromethyl)benzamide
PubChem CID46101134
Molecular FormulaC27H21F3N2O3
Molecular Weight478.47 g/mol
Exact Mass478.15
IUPAC NameN-[4-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)phenyl]-4-methoxy-N-methyl-3-(trifluoromethyl)benzamide
SMILESCOc1ccc(C(=O)N(C)c2ccc(-c3onc4c3CCc3ccccc3-4)cc2)cc1C(F)(F)F
InChIInChI=1S/C27H21F3N2O3/c1-32(26(33)18-10-14-23(34-2)22(15-18)27(28,29)30)19-11-7-17(8-12-19)25-21-13-9-16-5-3-4-6-20(16)24(21)31-35-25/h3-8,10-12,14-15H,9,13H2,1-2H3
InChIKeyYYJXVPIREPQGNM-UHFFFAOYSA-N
XLogP6.41
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.47
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

7-methoxy-N-methyl-N-phenyl-4,5-dihydronaphtho[2,1-d]isoxazole-3-carboxamide
CID 6621443
(E)-N-[4-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)phenyl]-N-methyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 24720754
2,3,4,5-Tetrafluoro-N-(4-{7-methoxy-4H,5H-naphtho[1,2-C][1,2]oxazol-3-YL}phenyl)benzamide
CID 46101105
4-methoxy-N-[4-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)phenyl]-3-(trifluoromethyl)benzamide
CID 46101118
(E)-N-[5-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)-2-methoxyphenyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 46101121
N-(2-Methoxy-5-{4H,5H-naphtho[1,2-C][1,2]oxazol-3-YL}phenyl)-2,5-bis(trifluoromethyl)benzamide
CID 46101122
4-Methoxy-N-(4-{7-methoxy-4H,5H-naphtho[1,2-C][1,2]oxazol-3-YL}phenyl)-3-(trifluoromethyl)benzamide
CID 46101127
N-[4-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)phenyl]-N-methyl-3-(trifluoromethoxy)benzamide
CID 46101136
N-(4-{4H,5H-Naphtho[1,2-C][1,2]oxazol-3-YL}phenyl)-2,5-bis(trifluoromethyl)benzamide
CID 46101137
N-Methyl-N-(4-{4H,5H-naphtho[1,2-C][1,2]oxazol-3-YL}phenyl)-4-[(trifluoromethyl)sulfanyl]benzamide
CID 46101160
(E)-N-[4-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)phenyl]-N-methyl-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide
CID 46101207
N-[4-(7-methoxy-4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)phenyl]-2-(2,3,4,5,6-pentafluorophenoxy)acetamide
CID 46115433

Frequently Asked Questions

What is the IUPAC name of N-[4-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)phenyl]-4-methoxy-N-methyl-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)phenyl]-4-methoxy-N-methyl-3-(trifluoromethyl)benzamide (CID 46101134) is N-[4-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)phenyl]-4-methoxy-N-methyl-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)phenyl]-4-methoxy-N-methyl-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)phenyl]-4-methoxy-N-methyl-3-(trifluoromethyl)benzamide is COc1ccc(C(=O)N(C)c2ccc(-c3onc4c3CCc3ccccc3-4)cc2)cc1C(F)(F)F.
What is the InChIKey of N-[4-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)phenyl]-4-methoxy-N-methyl-3-(trifluoromethyl)benzamide?
The InChIKey is YYJXVPIREPQGNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F3N2O3/c1-32(26(33)18-10-14-23(34-2)22(15-18)27(28,29)30)19-11-7-17(8-12-19)25-21-13-9-16-5-3-4-6-20(16)24(21)31-35-25/h3-8,10-12,14-15H,9,13H2,1-2H3.
What are the key properties of N-[4-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)phenyl]-4-methoxy-N-methyl-3-(trifluoromethyl)benzamide?
N-[4-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)phenyl]-4-methoxy-N-methyl-3-(trifluoromethyl)benzamide has a molecular weight of 478.47 g/mol, XLogP of 6.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)phenyl]-4-methoxy-N-methyl-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 46101134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).