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

C27H18F6N2O3 — CID 46101122

IUPACN-[5-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)-2-methoxyphenyl]-2,5-bis(trifluoromethyl)benzamide
SMILESCOc1ccc(-c2onc3c2CCc2ccccc2-3)cc1NC(=O)c1cc(C(F)(F)F)ccc1C(F)(F)F
InChIInChI=1S/C27H18F6N2O3/c1-37-22-11-7-15(24-18-9-6-14-4-2-3-5-17(14)23(18)35-38-24)12-21(22)34-25(36)19-13-16(26(28,29)30)8-10-20(19)27(31,32)33/h2-5,7-8,10-13H,6,9H2,1H3,(H,34,36)
InChIKeyCTAXHLWFYQJTCZ-UHFFFAOYSA-N
MW532.44 g/mol
LogP7.41
Rot. Bonds4

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

N-[5-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)-2-methoxyphenyl]-2,5-bis(trifluoromethyl)benzamide (PubChem CID 46101122) has the molecular formula C27H18F6N2O3 and a molecular weight of 532.44 g/mol. Its IUPAC name is N-[5-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)-2-methoxyphenyl]-2,5-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[5-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)-2-methoxyphenyl]-2,5-bis(trifluoromethyl)benzamide
PubChem CID46101122
Molecular FormulaC27H18F6N2O3
Molecular Weight532.44 g/mol
Exact Mass532.12
IUPAC NameN-[5-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)-2-methoxyphenyl]-2,5-bis(trifluoromethyl)benzamide
SMILESCOc1ccc(-c2onc3c2CCc2ccccc2-3)cc1NC(=O)c1cc(C(F)(F)F)ccc1C(F)(F)F
InChIInChI=1S/C27H18F6N2O3/c1-37-22-11-7-15(24-18-9-6-14-4-2-3-5-17(14)23(18)35-38-24)12-21(22)34-25(36)19-13-16(26(28,29)30)8-10-20(19)27(31,32)33/h2-5,7-8,10-13H,6,9H2,1H3,(H,34,36)
InChIKeyCTAXHLWFYQJTCZ-UHFFFAOYSA-N
XLogP7.41
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.44
LogP ≤ 57.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[5-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)-2-methoxyphenyl]-2,5-bis(trifluoromethyl)benzamide?
The IUPAC name of N-[5-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)-2-methoxyphenyl]-2,5-bis(trifluoromethyl)benzamide (CID 46101122) is N-[5-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)-2-methoxyphenyl]-2,5-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-[5-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)-2-methoxyphenyl]-2,5-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-[5-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)-2-methoxyphenyl]-2,5-bis(trifluoromethyl)benzamide is COc1ccc(-c2onc3c2CCc2ccccc2-3)cc1NC(=O)c1cc(C(F)(F)F)ccc1C(F)(F)F.
What is the InChIKey of N-[5-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)-2-methoxyphenyl]-2,5-bis(trifluoromethyl)benzamide?
The InChIKey is CTAXHLWFYQJTCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18F6N2O3/c1-37-22-11-7-15(24-18-9-6-14-4-2-3-5-17(14)23(18)35-38-24)12-21(22)34-25(36)19-13-16(26(28,29)30)8-10-20(19)27(31,32)33/h2-5,7-8,10-13H,6,9H2,1H3,(H,34,36).
What are the key properties of N-[5-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)-2-methoxyphenyl]-2,5-bis(trifluoromethyl)benzamide?
N-[5-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)-2-methoxyphenyl]-2,5-bis(trifluoromethyl)benzamide has a molecular weight of 532.44 g/mol, XLogP of 7.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)-2-methoxyphenyl]-2,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 46101122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).