7-[4-(4-ethylcyclohexyl)phenyl]-2-methyl-N-[2-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide

C31H33F3N2O3 — CID 58064392

IUPAC7-[4-(4-ethylcyclohexyl)phenyl]-2-methyl-N-[2-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide
SMILESCCC1CCC(c2ccc(-c3ccc4c(c3)OC(C)CN4C(=O)Nc3ccccc3OC(F)(F)F)cc2)CC1
InChIInChI=1S/C31H33F3N2O3/c1-3-21-8-10-22(11-9-21)23-12-14-24(15-13-23)25-16-17-27-29(18-25)38-20(2)19-36(27)30(37)35-26-6-4-5-7-28(26)39-31(32,33)34/h4-7,12-18,20-22H,3,8-11,19H2,1-2H3,(H,35,37)
InChIKeyALWFPJSTIDDGSJ-UHFFFAOYSA-N
MW538.61 g/mol
LogP8.76
Rot. Bonds5

About 7-[4-(4-ethylcyclohexyl)phenyl]-2-methyl-N-[2-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide

7-[4-(4-ethylcyclohexyl)phenyl]-2-methyl-N-[2-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide (PubChem CID 58064392) has the molecular formula C31H33F3N2O3 and a molecular weight of 538.61 g/mol. Its IUPAC name is 7-[4-(4-ethylcyclohexyl)phenyl]-2-methyl-N-[2-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide.

Molecular Properties

Compound Name7-[4-(4-ethylcyclohexyl)phenyl]-2-methyl-N-[2-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide
PubChem CID58064392
Molecular FormulaC31H33F3N2O3
Molecular Weight538.61 g/mol
Exact Mass538.24
IUPAC Name7-[4-(4-ethylcyclohexyl)phenyl]-2-methyl-N-[2-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide
SMILESCCC1CCC(c2ccc(-c3ccc4c(c3)OC(C)CN4C(=O)Nc3ccccc3OC(F)(F)F)cc2)CC1
InChIInChI=1S/C31H33F3N2O3/c1-3-21-8-10-22(11-9-21)23-12-14-24(15-13-23)25-16-17-27-29(18-25)38-20(2)19-36(27)30(37)35-26-6-4-5-7-28(26)39-31(32,33)34/h4-7,12-18,20-22H,3,8-11,19H2,1-2H3,(H,35,37)
InChIKeyALWFPJSTIDDGSJ-UHFFFAOYSA-N
XLogP8.76
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.61
LogP ≤ 58.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-[4-(4-ethylcyclohexyl)phenyl]-2-methyl-N-[2-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide?
The IUPAC name of 7-[4-(4-ethylcyclohexyl)phenyl]-2-methyl-N-[2-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide (CID 58064392) is 7-[4-(4-ethylcyclohexyl)phenyl]-2-methyl-N-[2-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide.
What is the SMILES notation for 7-[4-(4-ethylcyclohexyl)phenyl]-2-methyl-N-[2-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide?
The canonical SMILES for 7-[4-(4-ethylcyclohexyl)phenyl]-2-methyl-N-[2-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide is CCC1CCC(c2ccc(-c3ccc4c(c3)OC(C)CN4C(=O)Nc3ccccc3OC(F)(F)F)cc2)CC1.
What is the InChIKey of 7-[4-(4-ethylcyclohexyl)phenyl]-2-methyl-N-[2-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide?
The InChIKey is ALWFPJSTIDDGSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F3N2O3/c1-3-21-8-10-22(11-9-21)23-12-14-24(15-13-23)25-16-17-27-29(18-25)38-20(2)19-36(27)30(37)35-26-6-4-5-7-28(26)39-31(32,33)34/h4-7,12-18,20-22H,3,8-11,19H2,1-2H3,(H,35,37).
What are the key properties of 7-[4-(4-ethylcyclohexyl)phenyl]-2-methyl-N-[2-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide?
7-[4-(4-ethylcyclohexyl)phenyl]-2-methyl-N-[2-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide has a molecular weight of 538.61 g/mol, XLogP of 8.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(4-ethylcyclohexyl)phenyl]-2-methyl-N-[2-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide is sourced from PubChem (CID 58064392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).