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

C31H33F3N2O2 — CID 58064390

IUPAC7-[4-(4-ethylcyclohexyl)phenyl]-2-methyl-N-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide
SMILESCCC1CCC(c2ccc(-c3ccc4c(c3)OC(C)CN4C(=O)Nc3ccccc3C(F)(F)F)cc2)CC1
InChIInChI=1S/C31H33F3N2O2/c1-3-21-8-10-22(11-9-21)23-12-14-24(15-13-23)25-16-17-28-29(18-25)38-20(2)19-36(28)30(37)35-27-7-5-4-6-26(27)31(32,33)34/h4-7,12-18,20-22H,3,8-11,19H2,1-2H3,(H,35,37)
InChIKeyNFRSIZZLHVCYBN-UHFFFAOYSA-N
MW522.61 g/mol
LogP8.88
Rot. Bonds4

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

7-[4-(4-ethylcyclohexyl)phenyl]-2-methyl-N-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide (PubChem CID 58064390) has the molecular formula C31H33F3N2O2 and a molecular weight of 522.61 g/mol. Its IUPAC name is 7-[4-(4-ethylcyclohexyl)phenyl]-2-methyl-N-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide.

Molecular Properties

Compound Name7-[4-(4-ethylcyclohexyl)phenyl]-2-methyl-N-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide
PubChem CID58064390
Molecular FormulaC31H33F3N2O2
Molecular Weight522.61 g/mol
Exact Mass522.25
IUPAC Name7-[4-(4-ethylcyclohexyl)phenyl]-2-methyl-N-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide
SMILESCCC1CCC(c2ccc(-c3ccc4c(c3)OC(C)CN4C(=O)Nc3ccccc3C(F)(F)F)cc2)CC1
InChIInChI=1S/C31H33F3N2O2/c1-3-21-8-10-22(11-9-21)23-12-14-24(15-13-23)25-16-17-28-29(18-25)38-20(2)19-36(28)30(37)35-27-7-5-4-6-26(27)31(32,33)34/h4-7,12-18,20-22H,3,8-11,19H2,1-2H3,(H,35,37)
InChIKeyNFRSIZZLHVCYBN-UHFFFAOYSA-N
XLogP8.88
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.61
LogP ≤ 58.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-[4-(4-ethylcyclohexyl)phenyl]-2-methyl-N-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide?
The IUPAC name of 7-[4-(4-ethylcyclohexyl)phenyl]-2-methyl-N-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide (CID 58064390) is 7-[4-(4-ethylcyclohexyl)phenyl]-2-methyl-N-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide.
What is the SMILES notation for 7-[4-(4-ethylcyclohexyl)phenyl]-2-methyl-N-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide?
The canonical SMILES for 7-[4-(4-ethylcyclohexyl)phenyl]-2-methyl-N-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide is CCC1CCC(c2ccc(-c3ccc4c(c3)OC(C)CN4C(=O)Nc3ccccc3C(F)(F)F)cc2)CC1.
What is the InChIKey of 7-[4-(4-ethylcyclohexyl)phenyl]-2-methyl-N-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide?
The InChIKey is NFRSIZZLHVCYBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F3N2O2/c1-3-21-8-10-22(11-9-21)23-12-14-24(15-13-23)25-16-17-28-29(18-25)38-20(2)19-36(28)30(37)35-27-7-5-4-6-26(27)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-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide?
7-[4-(4-ethylcyclohexyl)phenyl]-2-methyl-N-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide has a molecular weight of 522.61 g/mol, XLogP of 8.88, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(4-ethylcyclohexyl)phenyl]-2-methyl-N-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide is sourced from PubChem (CID 58064390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).