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

C26H16F6N2O2 — CID 46101137

IUPACN-[4-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)phenyl]-2,5-bis(trifluoromethyl)benzamide
SMILESO=C(Nc1ccc(-c2onc3c2CCc2ccccc2-3)cc1)c1cc(C(F)(F)F)ccc1C(F)(F)F
InChIInChI=1S/C26H16F6N2O2/c27-25(28,29)16-8-12-21(26(30,31)32)20(13-16)24(35)33-17-9-5-15(6-10-17)23-19-11-7-14-3-1-2-4-18(14)22(19)34-36-23/h1-6,8-10,12-13H,7,11H2,(H,33,35)
InChIKeyIFVVXGPDNIBKFW-UHFFFAOYSA-N
MW502.41 g/mol
LogP7.40
Rot. Bonds3

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

N-[4-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)phenyl]-2,5-bis(trifluoromethyl)benzamide (PubChem CID 46101137) has the molecular formula C26H16F6N2O2 and a molecular weight of 502.41 g/mol. Its IUPAC name is N-[4-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)phenyl]-2,5-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)phenyl]-2,5-bis(trifluoromethyl)benzamide
PubChem CID46101137
Molecular FormulaC26H16F6N2O2
Molecular Weight502.41 g/mol
Exact Mass502.11
IUPAC NameN-[4-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)phenyl]-2,5-bis(trifluoromethyl)benzamide
SMILESO=C(Nc1ccc(-c2onc3c2CCc2ccccc2-3)cc1)c1cc(C(F)(F)F)ccc1C(F)(F)F
InChIInChI=1S/C26H16F6N2O2/c27-25(28,29)16-8-12-21(26(30,31)32)20(13-16)24(35)33-17-9-5-15(6-10-17)23-19-11-7-14-3-1-2-4-18(14)22(19)34-36-23/h1-6,8-10,12-13H,7,11H2,(H,33,35)
InChIKeyIFVVXGPDNIBKFW-UHFFFAOYSA-N
XLogP7.40
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.41
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)phenyl]-2,5-bis(trifluoromethyl)benzamide?
The IUPAC name of N-[4-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)phenyl]-2,5-bis(trifluoromethyl)benzamide (CID 46101137) is N-[4-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)phenyl]-2,5-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)phenyl]-2,5-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)phenyl]-2,5-bis(trifluoromethyl)benzamide is O=C(Nc1ccc(-c2onc3c2CCc2ccccc2-3)cc1)c1cc(C(F)(F)F)ccc1C(F)(F)F.
What is the InChIKey of N-[4-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)phenyl]-2,5-bis(trifluoromethyl)benzamide?
The InChIKey is IFVVXGPDNIBKFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16F6N2O2/c27-25(28,29)16-8-12-21(26(30,31)32)20(13-16)24(35)33-17-9-5-15(6-10-17)23-19-11-7-14-3-1-2-4-18(14)22(19)34-36-23/h1-6,8-10,12-13H,7,11H2,(H,33,35).
What are the key properties of N-[4-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)phenyl]-2,5-bis(trifluoromethyl)benzamide?
N-[4-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)phenyl]-2,5-bis(trifluoromethyl)benzamide has a molecular weight of 502.41 g/mol, XLogP of 7.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)phenyl]-2,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 46101137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).